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-rc1-0-gbdf6a1b-namd-charm-6.7.1-build-2016-Apr-16-49226 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 0 physical rank 0 will use CUDA device of pe 4 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 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 Tue Sep 13 16:23:43 CDT 2016 by jphillip on h2ologin1 Info: Running on 140 processors, 20 nodes, 20 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0288753 s 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 13 physical rank 6 will use CUDA device of pe 7 Pe 8 physical rank 1 will use CUDA device of pe 7 Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.3242 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/trudack/md/qwikMD/1qhj_water_new/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 70.417 0 0 Info: PERIODIC CELL BASIS 2 0 82.877 0 Info: PERIODIC CELL BASIS 3 0 0 103.01 Info: PERIODIC CELL CENTER -0.83533 -0.207739 0.708041 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 72 84 108 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 1474591918 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 1qhj_water_QwikMD.pdb Info: STRUCTURE FILE 1qhj_water_QwikMD.psf Info: PARAMETER file: CHARMM format! 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: SUMMARY OF PARAMETERS: Info: 942 BONDS Info: 2731 ANGLES Info: 6593 DIHEDRAL Info: 211 IMPROPER Info: 6 CROSSTERM Info: 357 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: VDW TYPE NAME CR15 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR14 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR13 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR12 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR11 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR10 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR9 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR8 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR7 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR6 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR5 MATCHES PARAMETER TYPE NAME CR* Info: TIME FOR READING PSF FILE: 1.39405 Info: Reading pdb file 1qhj_water_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.20032 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 56678 ATOMS Info: 38979 BONDS Info: 24331 ANGLES Info: 9759 DIHEDRALS Info: 523 IMPROPERS Info: 225 CROSSTERMS Info: 0 EXCLUSIONS Info: 913 CONSTRAINTS Info: 54791 RIGID BONDS Info: 115243 DEGREES OF FREEDOM Info: 19534 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19534 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 346105 amu Info: TOTAL CHARGE = 2.03773e-06 e Info: MASS DENSITY = 0.95604 g/cm^3 Info: ATOM DENSITY = 0.0942809 atoms/A^3 Info: ***************************** Info: Reading from binary file Minimization.restart.coor Info: Info: Entering startup at 2.96883 s, 152.207 MB of memory in use Info: Startup phase 0 took 0.000341004 s, 152.23 MB of memory in use Info: ADDED 72885 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0965114 s, 163.062 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 357 x 357 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.00968041 s, 167.629 MB of memory in use Info: Startup phase 3 took 0.000226329 s, 167.789 MB of memory in use Info: Startup phase 4 took 0.00154375 s, 170.215 MB of memory in use Info: Startup phase 5 took 0.000190647 s, 170.426 MB of memory in use Info: REDUCING NUMBER OF PATCHES TO IMPROVE LOAD BALANCE Info: PATCH GRID IS 7 (PERIODIC) BY 4 (PERIODIC) BY 5 (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 (64) HAS 445 ATOMS Info: TORUS A SIZE 24 USING 7 Info: TORUS B SIZE 24 USING 0 1 Info: TORUS C SIZE 24 USING 11 12 13 14 15 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 0.0536389 s, 180.453 MB of memory in use Info: PME using 36 and 42 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 10 12 17 19 24 26 31 38 40 ... Info: PME TRANS LOCATIONS: 1 5 8 13 15 20 22 27 29 33 ... Info: PME USING 20 GRID NODES AND 20 TRANS NODES Info: Startup phase 7 took 0.538122 s, 181.23 MB of memory in use Info: Startup phase 8 took 0.00248076 s, 181.23 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00226677 s, 181.23 MB of memory in use Info: CREATING 5314 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 309 unique exclusion lists needing 1048 bytes Pe 11 hosts 0 local and 6 remote patches for pe 7 Pe 9 hosts 0 local and 6 remote patches for pe 7 Pe 8 hosts 0 local and 5 remote patches for pe 7 Pe 7 hosts 0 local and 6 remote patches for pe 7 Pe 13 hosts 0 local and 6 remote patches for pe 7 Pe 10 hosts 0 local and 4 remote patches for pe 7 Pe 12 hosts 0 local and 6 remote patches for pe 7 Pe 3 hosts 0 local and 6 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 5 hosts 0 local and 7 remote patches for pe 4 Pe 2 hosts 0 local and 4 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 6 hosts 0 local and 6 remote patches for pe 4 Pe 4 hosts 0 local and 7 remote patches for pe 4 Info: Startup phase 10 took 0.0334552 s, 182.5 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 0.000402489 s, 182.648 MB of memory in use Info: Startup phase 12 took 0.000107715 s, 182.648 MB of memory in use Info: Finished startup at 3.70779 s, 182.648 MB of memory in use TCL: Running for 600 steps Pe 7 has 0 local and 39 remote patches and 0 local and 161 remote computes. Pe 4 has 0 local and 40 remote patches and 0 local and 138 remote computes. PRESSURE: 0 -4532.41 -34.2339 29.981 -60.736 -4453.96 22.5703 6.91412 38.4982 -4506.57 GPRESSURE: 0 -4477.79 -32.1208 32.3565 -61.6902 -4413.62 21.6398 8.57684 37.7951 -4443.86 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: 0 214.3337 692.9530 1679.7305 26.9435 -251216.7354 25799.4019 55.2660 0.0000 0.0000 -222748.1069 0.0000 -222748.1069 -222747.6054 0.0000 -4497.6492 -4445.0897 601161.1795 -4497.6492 -4445.0897 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 3.79172 LDB: ============== END OF LOAD BALANCING =============== 3.79191 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.79353 PRESSURE: 40 456.558 -2.78548 0.247193 -18.5617 860.999 33.6946 -27.5939 46.819 1677.61 GPRESSURE: 40 508.895 -1.66533 2.58728 -29.1746 916.083 20.9247 -26.514 49.1964 1737.92 PRESSAVG: 40 -426.015 -34.5286 16.0487 -56.9067 -105.87 6.84207 -9.02169 24.6516 411.844 GPRESSAVG: 40 -425.983 -34.2377 15.4065 -56.8322 -105.756 6.24171 -8.81769 24.2865 411.679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.198601, 0.00362065/step Wall: 0.1986, 0.00362065/step, 0.000563212 hours remaining, 196.691406 MB of memory in use. ENERGY: 40 234.4173 842.6387 1707.6518 33.9949 -261054.3800 34593.6227 128.0522 0.0000 977.0086 -222536.9939 8.5325 -223514.0025 -222537.3449 4.9140 998.3897 1054.2995 571784.4887 -40.0139 -40.0198 PRESSURE: 80 605.746 42.7674 17.0561 19.3698 1076.47 56.5097 -11.2276 39.1976 1709.06 GPRESSURE: 80 665.22 39.6421 29.9178 22.9167 1120.88 54.7521 -10.9076 39.7484 1780.08 PRESSAVG: 80 -361.016 10.7841 40.193 -6.47813 74.1835 26.5892 9.43751 19.987 704.008 GPRESSAVG: 80 -360.498 10.9797 40.4974 -6.5913 74.9865 26.3989 9.4495 21.1805 704.65 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.317433, 0.00297081/step Wall: 0.317433, 0.00297082/step, 0.000429118 hours remaining, 196.921875 MB of memory in use. ENERGY: 80 234.3978 797.8026 1725.2541 32.8586 -261267.0701 34547.1034 106.7843 0.0000 1664.9408 -222157.9285 14.5403 -223822.8693 -222158.4137 11.7101 1130.4283 1188.7263 560710.2440 139.0585 139.7127 LDB: ============= START OF LOAD BALANCING ============== 4.04237 LDB: Largest compute 4827 load 0.023914 is 26.6% of average load 0.089987 LDB: Average compute 0.001371 is 1.5% of average load 0.089987 LDB: Partitioning computes with target load 0.008999 LDB: Increased migratable compute count from 840 to 840 LDB: Largest unpartitionable compute is 0.023914 LDB: ============== END OF LOAD BALANCING =============== 4.04596 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.05018 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00318313 s/step 0.0184209 days/ns 199.082 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.10698 LDB: ============== END OF LOAD BALANCING =============== 4.10715 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.10871 PRESSURE: 120 -980.294 5.62002 -9.75085 -25.4908 -709.544 117.461 -49.0818 76.5628 -327.26 GPRESSURE: 120 -908.292 8.14613 -1.43318 -34.1105 -662.549 115.822 -50.2311 71.7641 -292.5 PRESSAVG: 120 -368.604 -10.6338 4.4332 -39.0079 -35.9998 68.3711 -25.0501 37.9804 388.267 GPRESSAVG: 120 -366.75 -11.0558 3.88665 -39.3368 -36.2675 69.298 -24.0636 36.3922 387.355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.440761, 0.00308318/step Wall: 0.440761, 0.00308319/step, 0.000411091 hours remaining, 198.382812 MB of memory in use. ENERGY: 120 285.6207 773.5963 1725.9137 28.1382 -258868.0834 31935.6468 68.0767 0.0000 2142.9300 -221908.1611 18.7147 -224051.0911 -221908.2000 16.8996 -672.3659 -621.1135 555926.0756 -5.4454 -5.2208 PRESSURE: 160 -482.054 16.6455 41.6746 0.205106 -511.528 74.4063 9.84536 23.0994 -409.185 GPRESSURE: 160 -436.957 17.5727 42.4608 0.696717 -464.985 77.1511 8.75499 30.0105 -331.265 PRESSAVG: 160 -235.87 16.8135 52.416 -7.9353 -134.944 97.9209 15.0799 55.1379 187.637 GPRESSAVG: 160 -236.429 17.089 52.8628 -8.79721 -134.182 96.84 12.5141 55.8234 187.672 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.556854, 0.00290234/step Wall: 0.556854, 0.00290234/step, 0.00035473 hours remaining, 198.382812 MB of memory in use. ENERGY: 160 302.3432 768.8709 1717.3770 34.0432 -259412.9937 32369.4493 75.2924 0.0000 2451.2016 -221694.4161 21.4070 -224145.6177 -221693.0960 20.2348 -467.5891 -411.0692 547917.9052 -61.0590 -60.9797 LDB: ============= START OF LOAD BALANCING ============== 4.3384 LDB: Largest compute 4827 load 0.022835 is 25.5% of average load 0.089622 LDB: Average compute 0.001352 is 1.5% of average load 0.089622 LDB: TIME 4.34062 LOAD: AVG 0.0896217 MAX 0.164027 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 198.383 MB LDB: TIME 4.34177 LOAD: AVG 0.0896217 MAX 0.124228 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 TorusLB MEM: 198.395 MB LDB: ============== END OF LOAD BALANCING =============== 4.34485 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.349 PRESSURE: 200 594.322 -3.68188 5.1541 -12.6335 526.581 77.7945 -48.5952 31.656 424.419 GPRESSURE: 200 633.271 -9.73577 -0.39767 -10.8578 560.578 73.8882 -37.318 37.9062 521.753 PRESSAVG: 200 19.4667 3.87286 16.9416 -8.30361 3.89434 89.0521 -28.9943 34.9888 34.7667 GPRESSAVG: 200 19.1689 3.48301 17.1216 -6.83176 3.81589 90.1966 -27.1895 35.8079 35.6756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00286575 s/step 0.0165842 days/ns 197.672 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 0.680969, 0.00310286/step Wall: 0.680969, 0.00310286/step, 0.000344763 hours remaining, 197.746094 MB of memory in use. ENERGY: 200 234.7591 836.5756 1714.0713 31.6298 -260736.3800 33665.2257 83.2530 0.0000 2661.0471 -221509.8183 23.2396 -224170.8655 -221506.1623 22.3497 515.1072 571.8674 540776.2384 19.3759 19.5535 PRESSURE: 240 -98.175 23.0662 -31.4639 21.9874 -205.873 57.9982 -46.799 50.388 -595.269 GPRESSURE: 240 -43.9464 23.2772 -43.4675 25.4396 -166.639 50.8585 -42.8321 49.2876 -524.758 PRESSAVG: 240 167.96 31.0838 10.5363 26.6846 23.9522 83.226 -21.702 56.8856 -114.329 GPRESSAVG: 240 168.292 31.5623 8.85659 25.4677 23.2118 83.3788 -21.477 55.7161 -114.126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 0.795468, 0.00286248/step Wall: 0.795468, 0.00286247/step, 0.000286247 hours remaining, 197.746094 MB of memory in use. ENERGY: 240 254.8147 814.3541 1707.6942 33.1912 -259382.0438 32231.7172 92.3600 0.0000 2898.0399 -221349.8725 25.3093 -224247.9124 -221346.4412 24.3200 -299.7724 -245.1145 539747.2528 25.8613 25.7925 PRESSURE: 280 -147.921 98.4735 17.0828 97.3135 -225.475 17.6074 35.4962 52.6129 -542.97 GPRESSURE: 280 -97.0235 103.465 16.6443 100.675 -176.768 6.91241 28.9434 53.1637 -482.189 PRESSAVG: 280 116.697 19.9371 -42.4825 19.1963 3.05955 34.029 -44.3449 48.4053 -214.157 GPRESSAVG: 280 116.817 19.5188 -40.3151 20.1656 5.03243 33.3157 -45.0377 48.2041 -216.433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 0.90929, 0.00284556/step Wall: 0.90929, 0.00284556/step, 0.000252939 hours remaining, 197.746094 MB of memory in use. ENERGY: 280 280.8803 814.2645 1716.4767 38.1297 -259285.9543 32049.9506 84.5785 0.0000 3087.5748 -221214.0992 26.9646 -224301.6740 -221211.5951 26.2064 -305.4552 -251.9936 537715.5218 -31.4668 -31.5278 LDB: ============= START OF LOAD BALANCING ============== 4.63505 LDB: Largest compute 4827 load 0.027763 is 24.5% of average load 0.113142 LDB: Average compute 0.001696 is 1.5% of average load 0.113142 LDB: TIME 4.63725 LOAD: AVG 0.113142 MAX 0.156425 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 197.746 MB LDB: TIME 4.63753 LOAD: AVG 0.113142 MAX 0.156425 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 197.746 MB LDB: TIME 4.63762 LOAD: AVG 0.113142 MAX 0.156425 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 197.746 MB LDB: ============== END OF LOAD BALANCING =============== 4.63927 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.64331 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00285964 s/step 0.0165488 days/ns 200.875 MB memory PRESSURE: 320 256.555 46.9004 -87.5347 33.9292 144.509 -119.293 -37.6716 -81.418 26.2754 GPRESSURE: 320 309.571 63.2687 -74.0023 39.0104 180.327 -117.163 -35.0561 -75.1319 98.6019 PRESSAVG: 320 129.614 60.1092 -53.5376 52.6969 53.776 -32.4384 -17.8604 9.83483 -140.167 GPRESSAVG: 320 129.398 60.3466 -52.9964 52.6601 52.3667 -31.933 -18.7046 9.04829 -138.627 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 1.03286, 0.00308918/step Wall: 1.03286, 0.00308918/step, 0.000240269 hours remaining, 200.875000 MB of memory in use. ENERGY: 320 265.0881 825.3773 1712.4543 39.4787 -259569.6527 32256.7885 74.6504 0.0000 3293.7056 -221102.1099 28.7648 -224395.8155 -221099.9565 27.9398 142.4464 196.1667 536280.9505 14.4077 14.3792 PRESSURE: 360 28.6371 66.3255 -32.3058 36.7046 148.939 -74.3462 26.6863 -35.3287 70.6336 GPRESSURE: 360 89.0289 58.5467 -28.9667 40.4589 189.057 -64.6727 38.2997 -28.598 130.237 PRESSAVG: 360 23.1291 45.2754 -61.3979 23.1717 54.5716 -40.5011 -2.7781 -12.3902 -35.0076 GPRESSAVG: 360 21.8712 44.2418 -63.3453 22.558 54.8748 -40.1709 -2.22224 -11.4873 -33.6707 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.14818, 0.00288316/step Wall: 1.14818, 0.00288316/step, 0.000192211 hours remaining, 200.875000 MB of memory in use. ENERGY: 360 261.7808 850.4497 1723.3566 36.2202 -259302.4702 31883.2148 72.1266 0.0000 3478.5556 -220996.7660 30.3791 -224475.3216 -220992.2619 29.6833 82.7364 136.1075 536548.0996 14.2311 14.3584 LDB: ============= START OF LOAD BALANCING ============== 4.93036 LDB: Largest compute 4827 load 0.028533 is 25.2% of average load 0.113245 LDB: Average compute 0.001689 is 1.5% of average load 0.113245 LDB: TIME 4.93259 LOAD: AVG 0.113245 MAX 0.154872 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 200.875 MB LDB: TIME 4.93288 LOAD: AVG 0.113245 MAX 0.154872 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.902 MB LDB: TIME 4.93297 LOAD: AVG 0.113245 MAX 0.154872 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.902 MB LDB: ============== END OF LOAD BALANCING =============== 4.93482 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.93878 PRESSURE: 400 -351.404 37.6635 21.118 12.071 -84.4378 -84.0775 29.568 -22.2871 -176.65 GPRESSURE: 400 -298.841 26.5044 31.8491 16.9043 -47.2865 -89.7385 32.0567 -15.151 -106.94 PRESSAVG: 400 -96.6534 64.2619 -2.60782 37.6807 77.1889 -112.192 36.7244 -50.1064 12.3502 GPRESSAVG: 400 -95.1661 64.8223 -3.18186 37.2472 75.9614 -110.779 37.4444 -50.5986 11.7797 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00287122 s/step 0.0166159 days/ns 199.398 MB memory TIMING: 400 CPU: 1.271, 0.00307038/step Wall: 1.271, 0.00307038/step, 0.000170576 hours remaining, 199.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 271.4839 861.5997 1727.0983 37.2753 -258930.8283 31429.3233 74.6091 0.0000 3603.7644 -220925.6742 31.4726 -224529.4386 -220921.6388 30.9966 -204.1640 -151.0226 537548.1561 -2.3714 -2.4750 PRESSURE: 440 -307.944 19.3852 93.94 3.64673 -57.2546 50.4414 33.8811 89.649 55.3154 GPRESSURE: 440 -241.415 24.0747 90.4315 2.71444 -24.1409 50.6062 33.2974 79.4387 112.061 PRESSAVG: 440 -189.31 34.1047 81.977 14.1454 103.604 -22.5723 50.4813 30.11 98.8332 GPRESSAVG: 440 -188.645 33.3865 83.4734 14.4086 104.449 -25.3278 49.4182 29.4338 97.5093 TIMING: 440 CPU: 1.3838, 0.00281997/step Wall: 1.3838, 0.00281997/step, 0.000125332 hours remaining, 199.601562 MB of memory in use. ENERGY: 440 258.3578 834.2892 1728.2773 40.9247 -259160.2804 31601.7668 82.5792 0.0000 3740.6741 -220873.4113 32.6682 -224614.0853 -220869.9568 32.2097 -103.2945 -51.1649 537552.3023 4.3757 4.4379 PRESSURE: 480 -232.25 76.1318 28.5325 54.2675 -59.4287 59.5571 -54.5769 81.9597 22.8658 GPRESSURE: 480 -188.3 87.2032 20.3067 46.5527 -10.8708 57.5445 -42.0957 58.9168 83.1413 PRESSAVG: 480 -177.893 57.8701 85.8727 40.236 51.1696 94.8477 8.67612 119.312 137.373 GPRESSAVG: 480 -178.526 58.3461 85.7749 40.1185 50.4805 95.4239 9.58689 119.074 137.78 TIMING: 480 CPU: 1.49806, 0.00285655/step Wall: 1.49806, 0.00285655/step, 9.52185e-05 hours remaining, 199.605469 MB of memory in use. ENERGY: 480 278.3387 836.4238 1735.7091 39.5168 -259287.6676 31649.0057 82.7301 0.0000 3806.7281 -220859.2154 33.2451 -224665.9435 -220853.3049 33.0227 -89.6042 -38.6765 537067.0500 3.5500 3.2449 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00283677 s/step 0.0164165 days/ns 199.605 MB memory PRESSURE: 520 -68.6882 107.008 84.6141 56.3745 -44.2258 151.794 -6.32539 154.723 15.2086 GPRESSURE: 520 -9.51293 111.704 100.381 69.0799 3.70633 150.055 -12.7049 159.998 58.8888 PRESSAVG: 520 -106.615 100.72 62.531 68.916 -11.7922 69.9166 -26.7106 85.0423 121.331 GPRESSAVG: 520 -106.847 100.493 61.8302 69.7017 -11.2861 72.3096 -28.3405 85.4836 121.243 TIMING: 520 CPU: 1.61169, 0.00284064/step Wall: 1.61169, 0.00284064/step, 6.31254e-05 hours remaining, 199.605469 MB of memory in use. ENERGY: 520 279.7567 856.9819 1735.5488 37.8834 -259542.2275 31823.3245 76.2563 0.0000 3914.3345 -220818.1414 34.1849 -224732.4759 -220813.2126 33.6411 -32.5684 17.6941 536228.9760 0.9745 1.0367 PRESSURE: 560 -185.54 54.2689 77.4905 -17.3207 -196.606 48.3204 23.0772 49.1042 -63.8537 GPRESSURE: 560 -132.092 55.9894 111.123 -3.37976 -152.657 46.1558 7.32761 56.5975 -6.70217 PRESSAVG: 560 -82.435 146.55 78.6305 80.9399 -79.632 100.428 3.28969 96.7941 177.101 GPRESSAVG: 560 -82.2704 145.975 78.0333 82.6886 -78.9771 98.829 4.75074 95.8795 176.588 TIMING: 560 CPU: 1.72641, 0.00286805/step Wall: 1.72641, 0.00286805/step, 3.18672e-05 hours remaining, 199.605469 MB of memory in use. ENERGY: 560 272.1276 871.8979 1732.4690 37.9337 -259515.3160 31715.9521 74.1320 0.0000 4044.0131 -220766.7906 35.3174 -224810.8037 -220760.8623 34.8462 -148.6668 -97.1506 536455.2120 5.0113 5.1134 PRESSURE: 600 -52.8676 203.44 9.47738 107.06 -222.52 100.565 6.26384 95.2537 40.9517 GPRESSURE: 600 3.37536 203.453 -2.63442 131.828 -186.539 121.21 13.6767 99.9677 100.165 PRESSAVG: 600 -18.4695 94.8193 36.1739 9.34398 -94.3052 113.098 1.54139 111.558 124.887 GPRESSAVG: 600 -19.4847 98.4222 38.2817 7.45361 -95.0333 115.11 1.05893 112.416 126.633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0028664 s/step 0.016588 days/ns 199.605 MB memory TIMING: 600 CPU: 1.84148, 0.00287686/step Wall: 1.84148, 0.00287686/step, 0 hours remaining, 199.605469 MB of memory in use. ENERGY: 600 275.2555 850.6342 1734.5569 44.6106 -259706.7013 31852.1512 75.0478 0.0000 4150.4247 -220724.0205 36.2467 -224874.4452 -220718.1046 35.8833 -78.1453 -27.6662 535804.3848 4.0374 4.0383 TCL: Setting parameter langevintemp to 60 TCL: Setting parameter langevinpistontemp to 60 TCL: Running for 600 steps PRESSURE: 600 -52.5693 204.445 9.88818 108.066 -220.974 100.665 6.67436 95.3536 41.6078 GPRESSURE: 600 3.33823 203.552 -2.64935 131.927 -186.529 121.242 13.6616 99.9996 100.17 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 600 275.2555 850.6342 1734.5569 44.6106 -259706.7017 31852.1511 75.0478 0.0000 4150.2230 -220724.2226 36.2449 -224874.4456 -220718.7494 36.2449 -77.3118 -27.6738 535804.3848 -77.3118 -27.6738 PRESSURE: 640 11.6479 93.0179 -13.7487 16.5055 -72.4049 68.1597 5.61904 52.1334 172.544 GPRESSURE: 640 59.7541 93.0476 -1.30078 -2.14916 -18.9149 75.4915 8.05056 36.7955 224.852 PRESSAVG: 640 -1.66864 141.206 6.56323 53.0605 -110.552 112.148 26.3937 104.399 122.299 GPRESSAVG: 640 0.527861 138.247 6.55435 52.3768 -111.682 110.789 25.8026 103.838 121.125 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 640 CPU: 1.96234, 0.00285101/step Wall: 1.96233, 0.00285101/step, 0.000443491 hours remaining, 199.605469 MB of memory in use. ENERGY: 640 281.4294 869.3139 1736.5458 38.2610 -260012.7314 32075.6899 72.9506 0.0000 4228.3058 -220710.2349 36.9268 -224938.5407 -220704.1519 36.6078 37.2622 88.5636 535150.6093 3.3595 3.3236 PRESSURE: 680 -45.115 92.563 2.47861 53.4408 -96.6532 75.0032 35.875 52.9136 -118.687 GPRESSURE: 680 -3.71525 93.8441 15.2039 43.4999 -47.5519 67.5089 18.2648 51.9933 -58.3437 PRESSAVG: 680 6.73969 94.1445 -17.8993 41.069 -63.2177 34.5882 5.88443 12.9701 45.474 GPRESSAVG: 680 6.10579 91.5295 -15.9084 42.1337 -61.6082 35.3725 4.84222 10.8547 44.8995 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 680 CPU: 2.07621, 0.00284697/step Wall: 2.07621, 0.00284697/step, 0.000411229 hours remaining, 199.605469 MB of memory in use. ENERGY: 680 271.1301 862.7833 1739.4742 38.7771 -259741.3371 31770.9119 69.4008 0.0000 4305.7436 -220683.1162 37.6031 -224988.8598 -220677.1863 37.2226 -86.8184 -36.5370 535650.7031 -3.6680 -3.5343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00292105 s/step 0.0169042 days/ns 199.605 MB memory PRESSURE: 720 -68.4046 71.2946 -46.8289 63.5759 -55.6054 132.102 -24.7608 60.0658 -31.7332 GPRESSURE: 720 -25.4189 78.3243 -25.8107 66.0844 -20.3148 126.958 -20.3919 68.2497 34.1572 PRESSAVG: 720 -40.2001 74.9272 -54.6519 48.1046 -2.95175 77.1528 -16.0072 28.1366 38.2949 GPRESSAVG: 720 -41.3349 78.4599 -57.509 48.1149 -3.12446 76.444 -14.6073 31.0798 39.2935 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 720 CPU: 2.19158, 0.00288426/step Wall: 2.19158, 0.00288426/step, 0.000384568 hours remaining, 199.605469 MB of memory in use. ENERGY: 720 273.9195 856.4684 1738.9862 38.1780 -259744.2716 31734.0670 69.6525 0.0000 4378.6741 -220654.3260 38.2400 -225033.0000 -220648.5693 37.9232 -51.9144 -3.8589 535517.4461 -1.6190 -1.7220 PRESSURE: 760 -212.694 48.0894 -21.9342 50.515 -105.561 44.252 -34.4531 -9.95756 -55.1283 GPRESSURE: 760 -167.173 58.751 -11.2492 46.6826 -60.3435 38.0726 -53.6123 -7.73442 2.43188 PRESSAVG: 760 -86.2018 53.5807 -33.2687 55.0603 35.3932 102.768 -32.9566 40.7527 54.653 GPRESSAVG: 760 -85.9865 53.729 -32.6954 53.7307 35.0682 100.584 -32.3462 42.3746 54.2311 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 760 CPU: 2.30545, 0.00284673/step Wall: 2.30545, 0.00284673/step, 0.000347934 hours remaining, 199.605469 MB of memory in use. ENERGY: 760 279.1857 886.2081 1735.6952 44.0214 -259748.4605 31669.9357 68.9362 0.0000 4434.8220 -220629.6560 38.7304 -225064.4781 -220622.3659 38.5222 -124.4610 -75.0283 535181.2196 1.2815 1.1043 PRESSURE: 800 -125.025 39.6341 60.6412 22.8115 -64.1426 85.401 49.1707 15.6058 -119.191 GPRESSURE: 800 -76.1576 22.2048 62.341 14.754 -22.738 83.6223 55.9075 -11.3143 -68.6275 PRESSAVG: 800 -82.5201 81.594 15.6604 75.6022 4.73932 69.5649 10.5628 5.05031 62.2196 GPRESSAVG: 800 -81.9029 79.9886 14.5229 76.341 4.37751 69.9892 9.81125 1.67232 60.9972 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00286884 s/step 0.0166021 days/ns 199.605 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 800 CPU: 2.42064, 0.00287973/step Wall: 2.42064, 0.00287973/step, 0.00031997 hours remaining, 199.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 284.5371 870.9126 1744.3474 38.6962 -259856.9721 31726.4421 67.9923 0.0000 4502.2632 -220621.7812 39.3194 -225124.0444 -220613.6748 39.0611 -102.7862 -55.8410 535139.0932 -5.1871 -5.5094 PRESSURE: 840 -70.0651 60.8272 -50.1025 7.65234 -56.3589 58.1288 -113.979 29.76 -51.1908 GPRESSURE: 840 -42.8156 42.0448 -28.6252 25.1791 -12.1337 39.592 -101.821 41.0636 24.6207 PRESSAVG: 840 -41.052 84.3356 -37.3159 48.3232 -4.36125 71.2384 -74.6847 13.7506 53.762 GPRESSAVG: 840 -40.846 82.8238 -36.3444 46.6928 -3.0651 71.3995 -74.7743 16.0971 52.6213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 840 CPU: 2.53447, 0.00284574/step Wall: 2.53447, 0.00284574/step, 0.000284574 hours remaining, 199.605469 MB of memory in use. ENERGY: 840 280.4399 885.7977 1736.6199 42.7573 -259925.9720 31759.9744 69.2086 0.0000 4535.2887 -220615.8856 39.6078 -225151.1742 -220607.8083 39.5290 -59.2050 -10.1095 534638.2550 2.7829 2.9034 PRESSURE: 880 12.4326 127.515 129.79 40.6418 50.175 140.638 51.594 212.315 -50.1217 GPRESSURE: 880 59.7843 123.493 123.739 32.96 74.5746 141.776 51.8981 207.449 19.3896 PRESSAVG: 880 17.1092 74.8448 52.0237 2.15645 -20.4409 89.9992 -18.5062 113.143 13.3042 GPRESSAVG: 880 15.8569 74.4154 54.5316 3.72137 -22.048 88.1023 -19.2948 112.425 16.5774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 880 CPU: 2.64894, 0.00286176/step Wall: 2.64894, 0.00286176/step, 0.000254379 hours remaining, 199.605469 MB of memory in use. ENERGY: 880 281.8853 880.6233 1742.3852 36.2255 -260181.3035 31948.2938 68.9037 0.0000 4610.1219 -220612.8647 40.2613 -225222.9867 -220604.6825 39.9051 4.1619 51.2495 534143.9145 3.3242 3.4621 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00285659 s/step 0.0165312 days/ns 199.605 MB memory PRESSURE: 920 -60.2068 44.7751 17.2633 -17.1548 -41.0129 55.4372 -79.2792 214.784 -200.328 GPRESSURE: 920 -21.1394 24.7542 17.6161 -12.0195 14.2275 91.8889 -69.3144 204.412 -146.98 PRESSAVG: 920 36.2026 52.1186 59.0131 -24.6509 73.5248 123.154 -35.4784 248.14 -106.663 GPRESSAVG: 920 34.6337 52.2514 57.5356 -25.6024 76.3995 125.874 -31.6044 246.312 -108.626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 920 CPU: 2.76337, 0.00286075/step Wall: 2.76337, 0.00286075/step, 0.000222503 hours remaining, 199.605469 MB of memory in use. ENERGY: 920 286.4496 879.6066 1738.0468 40.9811 -260095.4103 31819.3554 73.6347 0.0000 4636.7509 -220620.5852 40.4939 -225257.3361 -220611.8016 40.4590 -100.5159 -51.2973 533952.1658 1.0215 0.8023 PRESSURE: 960 30.8172 58.1843 -31.7541 12.0735 -234.406 29.3881 -70.6101 189.306 40.0441 GPRESSURE: 960 71.3127 76.9647 -9.74489 -4.23533 -185.533 40.039 -61.7145 184.188 92.2368 PRESSAVG: 960 -18.9172 50.9462 0.575073 -6.67501 -35.3639 4.6658 -73.1427 176.56 30.5921 GPRESSAVG: 960 -17.9009 52.776 2.48262 -6.39498 -37.5429 4.78931 -77.5855 176.45 31.5446 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 960 CPU: 2.87833, 0.00287395/step Wall: 2.87833, 0.00287395/step, 0.000191597 hours remaining, 199.605469 MB of memory in use. ENERGY: 960 286.6083 896.9866 1732.3039 40.5999 -260217.2716 31851.6591 78.4613 0.0000 4700.5600 -220630.0926 41.0512 -225330.6525 -220620.3392 40.7005 -54.5150 -7.3280 533442.4437 -7.8963 -7.9664 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 0.091 seconds, 201.922 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.040 seconds, 202.965 MB of memory in use PRESSURE: 1000 -23.2903 77.8091 0.561984 83.7996 12.6505 -65.5397 23.5382 41.9379 77.9264 GPRESSURE: 1000 18.1824 68.5126 -8.0504 76.833 71.4305 -73.6407 11.3984 50.5956 121.25 PRESSAVG: 1000 15.1485 50.4258 -3.90836 29.2442 -61.2953 15.4182 -7.49287 142.613 56.2977 GPRESSAVG: 1000 15.1754 48.2187 -8.35207 30.4792 -61.9381 17.7216 -7.23829 141.413 56.2297 TIMING: 1000 CPU: 3.12622, 0.00619722/step Wall: 3.12622, 0.00619722/step, 0.00034429 hours remaining, 202.968750 MB of memory in use. ENERGY: 1000 275.9142 886.5729 1740.2380 40.8598 -260310.4870 31928.0989 76.6555 0.0000 4721.5764 -220640.5711 41.2347 -225362.1475 -220631.3307 40.9654 22.4288 70.2875 533249.6251 3.3836 3.1557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 PRESSURE: 1040 -203.628 52.7133 -134.201 93.9758 -106.35 45.6102 -73.9547 109.766 -82.6415 GPRESSURE: 1040 -144.585 76.3102 -139.537 57.5044 -74.9401 9.57099 -62.0762 113.151 -30.8136 PRESSAVG: 1040 -27.948 65.4297 -83.7216 97.5329 -58.2174 -36.3765 -42.687 52.0869 86.8774 GPRESSAVG: 1040 -27.9164 66.4096 -79.4055 97.0776 -57.558 -42.9777 -43.8454 56.73 86.4257 TIMING: 1040 CPU: 3.27309, 0.00367178/step Wall: 3.27309, 0.00367178/step, 0.00016319 hours remaining, 202.968750 MB of memory in use. ENERGY: 1040 288.7591 887.6814 1742.4248 40.1066 -260191.9919 31724.5366 74.4722 0.0000 4794.4332 -220639.5781 41.8710 -225434.0113 -220629.1298 41.5005 -130.8731 -83.4461 533602.8568 0.2373 0.3171 PRESSURE: 1080 -171.739 -30.1904 -67.1298 -11.9792 -223.592 17.2218 14.406 72.5369 -79.3497 GPRESSURE: 1080 -124.567 -46.7134 -79.6406 -37.5391 -187.276 2.75965 15.3071 68.0794 -16.4641 PRESSAVG: 1080 -100.807 3.4109 -67.6258 31.6685 -30.3933 1.59867 11.7902 60.449 132.052 GPRESSAVG: 1080 -100.832 4.35118 -69.2231 28.5786 -28.9904 4.22877 13.0296 59.2529 130.736 TIMING: 1080 CPU: 3.38686, 0.0028443/step Wall: 3.38686, 0.00284431/step, 9.48102e-05 hours remaining, 202.972656 MB of memory in use. ENERGY: 1080 287.2215 899.4513 1743.2370 40.3753 -260132.2580 31633.6006 74.3332 0.0000 4792.8112 -220661.2280 41.8568 -225454.0392 -220652.4815 41.9686 -158.2270 -109.4357 533943.1709 0.2839 0.3044 PRESSURE: 1120 -96.2122 80.4715 -62.485 68.3257 -106.923 -58.5013 31.387 -31.9837 71.8198 GPRESSURE: 1120 -48.7105 47.7716 -59.8161 85.9171 -88.4951 -56.4129 19.3997 -16.4292 146.448 PRESSAVG: 1120 -43.6197 25.3529 -94.739 35.109 -107.453 -37.2496 -7.27209 -0.271107 122.525 GPRESSAVG: 1120 -44.0202 19.9843 -96.1418 39.1869 -109.773 -36.0392 -7.04504 -0.88797 124.756 TIMING: 1120 CPU: 3.50105, 0.00285476/step Wall: 3.50105, 0.00285476/step, 6.34392e-05 hours remaining, 202.972656 MB of memory in use. ENERGY: 1120 290.0327 901.2537 1731.3087 41.4968 -260349.0455 31843.8897 72.5513 0.0000 4797.8170 -220670.6958 41.9005 -225468.5128 -220661.7857 41.9661 -43.7719 3.0807 533227.4549 -9.5159 -9.6791 PRESSURE: 1160 17.487 74.8975 -12.0113 34.4387 -34.7931 11.3473 46.8959 42.7957 209.879 GPRESSURE: 1160 63.9434 63.1715 -0.901589 24.5785 3.99853 28.7135 67.7269 6.63482 269.237 PRESSAVG: 1160 -56.8305 70.5368 -98.044 45.3127 -27.6242 26.0022 -16.0465 54.3993 126.491 GPRESSAVG: 1160 -57.7676 75.2981 -96.4247 45.4834 -25.6801 23.3685 -14.0921 54.9525 125.515 TIMING: 1160 CPU: 3.61546, 0.00286023/step Wall: 3.61546, 0.00286023/step, 3.17804e-05 hours remaining, 202.972656 MB of memory in use. ENERGY: 1160 289.5221 902.4826 1726.3513 40.2959 -260552.1569 31998.2947 69.9163 0.0000 4865.6077 -220659.6862 42.4926 -225525.2939 -220649.3415 42.3882 64.1909 112.3928 532701.1104 14.0121 14.0225 PRESSURE: 1200 -26.2613 31.8676 -42.5534 -39.623 -196.597 61.3776 -38.1743 61.2926 -121.835 GPRESSURE: 1200 30.7179 54.2923 -30.987 -39.3304 -150.988 52.0824 -47.8641 85.1093 -76.1742 PRESSAVG: 1200 21.9401 59.4223 -63.3349 2.38801 -126.507 29.24 -37.536 49.6834 85.1289 GPRESSAVG: 1200 22.4487 59.0419 -62.9653 0.346144 -128.495 30.63 -37.7088 48.2981 86.2675 TIMING: 1200 CPU: 3.72802, 0.00281392/step Wall: 3.72802, 0.00281392/step, 0 hours remaining, 202.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 287.1974 909.3579 1727.1953 42.7427 -260382.1363 31768.2239 69.3157 0.0000 4936.4505 -220641.6529 43.1112 -225578.1034 -220630.3981 42.7613 -114.8978 -65.4816 533255.6361 -6.4793 -6.5928 TCL: Setting parameter langevintemp to 61 TCL: Setting parameter langevinpistontemp to 61 TCL: Running for 600 steps PRESSURE: 1200 -23.5272 33.5403 -42.2751 -37.9501 -195.653 61.4351 -37.8961 61.3503 -121.418 GPRESSURE: 1200 30.7792 54.2224 -31.1157 -39.4003 -150.931 52.1503 -47.9928 85.1775 -76.1314 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 287.1974 909.3579 1727.1953 42.7427 -260382.1364 31768.2240 69.3157 0.0000 4936.2456 -220641.8578 43.1095 -225578.1034 -220631.5083 43.1095 -113.5329 -65.4278 533255.6361 -113.5329 -65.4278 PRESSURE: 1240 -214.398 171.25 85.2526 116.207 18.3275 94.5135 31.4292 58.7794 100.952 GPRESSURE: 1240 -162.806 162.687 95.9773 101.708 61.3507 71.1386 33.6886 73.1438 143.065 PRESSAVG: 1240 -5.92172 105.609 19.4968 39.8802 -93.3478 100.831 -5.54863 82.2153 68.9816 GPRESSAVG: 1240 -5.93542 106.169 18.9679 41.1295 -93.9019 97.5516 -8.39745 82.9284 69.223 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1240 CPU: 3.84887, 0.00285497/step Wall: 3.84887, 0.00285497/step, 0.000444106 hours remaining, 202.972656 MB of memory in use. ENERGY: 1240 295.8842 891.4312 1744.2680 39.3846 -260495.5976 31914.4940 70.9525 0.0000 4910.1843 -220628.9989 42.8819 -225539.1832 -220618.8307 42.9555 -31.7059 13.8699 532607.8672 -10.0960 -10.2048 PRESSURE: 1280 36.1776 12.8868 -2.00389 -38.074 -6.97838 193.931 -68.9568 129.503 96.0438 GPRESSURE: 1280 93.709 10.6584 -24.074 -23.1471 19.667 196.67 -80.2463 112.028 149.809 PRESSAVG: 1280 -65.5615 88.6955 28.8463 35.0658 -4.19651 103.734 -33.2426 51.9344 89.8373 GPRESSAVG: 1280 -66.1287 90.0978 26.425 32.6237 -2.60933 108.253 -31.2296 53.1199 89.0479 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1280 CPU: 3.96231, 0.00283613/step Wall: 3.96231, 0.00283613/step, 0.000409663 hours remaining, 202.972656 MB of memory in use. ENERGY: 1280 293.8404 891.0362 1740.0393 42.4942 -260640.8999 32031.8486 71.1425 0.0000 4934.4976 -220636.0010 43.0942 -225570.4986 -220624.5354 42.9195 41.7477 87.7284 532307.4852 6.6931 6.7700 PRESSURE: 1320 -117.918 70.0224 -24.7492 53.562 -68.5439 141.714 -72.186 70.6183 -140.329 GPRESSURE: 1320 -59.1229 37.8189 -56.0875 50.9934 -38.2642 148.397 -57.9185 37.4911 -85.681 PRESSAVG: 1320 -16.6463 67.6099 -14.4471 34.3542 -8.59277 168.012 -77.7189 98.2699 23.0504 GPRESSAVG: 1320 -16.7524 67.1302 -12.8579 35.5174 -8.93024 168.661 -75.8053 97.7379 23.3173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1320 CPU: 4.07624, 0.00284814/step Wall: 4.07624, 0.00284814/step, 0.000379751 hours remaining, 202.972656 MB of memory in use. ENERGY: 1320 282.2550 902.4212 1729.8706 43.4305 -260444.7838 31778.7616 73.8098 0.0000 4978.3375 -220655.8975 43.4771 -225634.2350 -220645.9056 43.4673 -108.9304 -61.0227 532731.1947 -0.7296 -0.7884 PRESSURE: 1360 -64.1802 110.665 18.1658 110.555 -81.5862 107.066 -10.4777 72.4613 -108.822 GPRESSURE: 1360 -24.3922 93.5628 0.327029 123.639 -40.3202 76.2083 10.1821 86.1486 -49.6974 PRESSAVG: 1360 -30.4606 54.6426 -7.39497 45.3382 -27.2098 173.396 -43.2766 113.198 61.394 GPRESSAVG: 1360 -28.789 53.576 -6.25574 43.488 -28.7267 171.373 -46.5462 111.792 61.57 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1360 CPU: 4.19028, 0.002851/step Wall: 4.19028, 0.002851/step, 0.000348455 hours remaining, 202.972656 MB of memory in use. ENERGY: 1360 298.5442 911.2493 1736.3259 43.9109 -260435.3696 31723.5861 71.7365 0.0000 5006.0924 -220643.9243 43.7195 -225650.0167 -220632.3571 43.6833 -84.8627 -38.1366 532638.3480 1.2412 1.3515 PRESSURE: 1400 -182.782 57.8328 -36.2833 65.8136 -75.1039 173.121 -43.5651 200.369 54.3074 GPRESSURE: 1400 -134.334 53.7151 -37.1955 98.146 -45.1622 121.294 -60.6763 228.902 121.127 PRESSAVG: 1400 -27.1039 144.494 -20.6132 145.721 -46.8385 129.292 -42.3053 128.513 59.0119 GPRESSAVG: 1400 -27.9285 143.716 -21.1546 145.126 -46.17 127.106 -41.4977 130.596 59.8139 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1400 CPU: 4.30517, 0.00287222/step Wall: 4.30517, 0.00287222/step, 0.000319136 hours remaining, 202.972656 MB of memory in use. ENERGY: 1400 286.0800 905.5559 1736.9916 42.0978 -260495.8187 31791.9678 72.2083 0.0000 5038.1597 -220622.7574 43.9995 -225660.9172 -220609.4306 43.7708 -67.8594 -19.4562 532414.7175 -4.9768 -4.7615 PRESSURE: 1440 4.70011 5.85724 -59.1869 -15.6352 63.2693 120.798 -14.5508 159.033 201.697 GPRESSURE: 1440 57.9839 8.97627 -56.3445 13.6958 97.547 126.667 -4.98006 171.613 251.1 PRESSAVG: 1440 -83.0122 12.822 -36.1964 9.39988 29.6279 96.4434 -14.7828 134.11 98.1464 GPRESSAVG: 1440 -83.0796 12.8093 -38.2768 13.5362 29.5548 99.7684 -13.5039 132.139 98.2939 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1440 CPU: 4.41979, 0.00286567/step Wall: 4.41979, 0.00286567/step, 0.000286567 hours remaining, 202.972656 MB of memory in use. ENERGY: 1440 290.9074 910.2867 1737.9555 43.3792 -260718.0116 31989.7111 72.2565 0.0000 5044.6946 -220628.8206 44.0566 -225673.5152 -220617.3944 44.2197 89.8890 135.5435 532059.5683 14.9207 14.9230 PRESSURE: 1480 -79.4392 27.3638 -166.784 -9.33359 28.5747 217.362 -101.876 211.729 -15.4848 GPRESSURE: 1480 -32.9998 50.4561 -183.619 -20.0001 74.9602 225.4 -82.9486 196.919 42.4589 PRESSAVG: 1480 -50.5687 54.6157 -116.957 25.5319 24.7874 124.911 -55.0942 140.733 24.6824 GPRESSAVG: 1480 -49.8876 55.0512 -117.525 23.9231 23.846 127.758 -55.4629 140.864 24.6044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1480 CPU: 4.53395, 0.00285395/step Wall: 4.53395, 0.00285395/step, 0.000253684 hours remaining, 202.972656 MB of memory in use. ENERGY: 1480 298.1646 891.2908 1740.8387 40.9551 -260579.8181 31862.0790 69.5348 0.0000 5053.1538 -220623.8014 44.1304 -225676.9552 -220613.2597 44.1348 -22.1165 28.1398 532246.1276 -0.3663 -0.4791 PRESSURE: 1520 -150.369 98.3884 -120.283 50.7083 2.67642 175.791 -51.7665 142.602 -32.2243 GPRESSURE: 1520 -122.249 96.6569 -104.309 49.8022 40.212 161.893 -48.5391 137.752 39.9575 PRESSAVG: 1520 -116.736 62.1109 -86.2514 17.136 3.87137 165.708 -29.0428 145.151 115.275 GPRESSAVG: 1520 -117.475 62.4523 -82.1318 17.1119 3.3066 162.792 -28.2599 145.76 115.992 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1520 CPU: 4.64774, 0.00284479/step Wall: 4.64774, 0.00284479/step, 0.000221261 hours remaining, 202.972656 MB of memory in use. ENERGY: 1520 291.6740 902.5507 1735.3529 44.5895 -260593.3694 31824.3248 70.6324 0.0000 5109.8847 -220614.3605 44.6259 -225724.2452 -220599.8398 44.5479 -59.9723 -14.0264 532142.7135 0.8034 0.6080 PRESSURE: 1560 -145.703 44.6522 -86.7995 0.460222 -72.9773 44.0754 3.68432 58.5296 125.816 GPRESSURE: 1560 -95.8059 70.0974 -82.3391 20.493 -7.42324 21.7845 17.1166 61.3134 148.472 PRESSAVG: 1560 -102.147 34.0418 -126.186 -10.3863 63.0799 112.581 -44.5665 106.56 41.7415 GPRESSAVG: 1560 -104.571 33.2816 -128.201 -10.2354 66.0071 109.431 -46.4008 106.288 40.8392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1560 CPU: 4.7629, 0.00287888/step Wall: 4.7629, 0.00287888/step, 0.000191925 hours remaining, 202.972656 MB of memory in use. ENERGY: 1560 288.5804 908.9071 1736.9128 44.1571 -260699.5499 31906.2454 73.1435 0.0000 5138.6693 -220602.9342 44.8773 -225741.6035 -220592.2064 44.7228 -30.9546 15.0811 531916.5858 0.8915 0.7583 PRESSURE: 1600 -191.548 152.556 -148.044 104.643 -32.7758 44.8843 -50.2168 48.4972 -67.9861 GPRESSURE: 1600 -138.651 146.351 -166.673 58.1916 13.8385 34.6682 -40.465 41.5299 -23.3206 PRESSAVG: 1600 -116.929 104.658 -139.563 60.3673 3.39301 29.4122 -44.0467 33.1241 112.697 GPRESSAVG: 1600 -114.184 104.191 -137.497 58.5241 2.66664 31.6394 -43.2152 32.2552 110.622 TIMING: 1600 CPU: 4.87675, 0.00284643/step Wall: 4.87675, 0.00284643/step, 0.000158135 hours remaining, 202.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 294.7515 904.5902 1744.2196 44.6866 -260679.1752 31857.7417 72.6507 0.0000 5156.5319 -220604.0029 45.0333 -225760.5348 -220591.4382 45.0541 -97.4366 -49.3776 532083.7338 -0.2796 -0.2983 PRESSURE: 1640 -273.609 62.8918 -95.4039 32.8961 -155.805 -6.42755 -46.5491 3.71997 -130.797 GPRESSURE: 1640 -218.501 70.9147 -90.0884 25.3153 -104.089 -8.79921 -49.0211 33.4346 -98.796 PRESSAVG: 1640 -84.4194 83.7561 -172.231 41.996 58.6912 8.61349 -89.7603 20.7886 7.86082 GPRESSAVG: 1640 -83.8633 85.182 -175.103 40.403 57.677 7.11098 -87.4668 22.6224 8.90891 TIMING: 1640 CPU: 4.98956, 0.00282002/step Wall: 4.98955, 0.00282002/step, 0.000125334 hours remaining, 202.972656 MB of memory in use. ENERGY: 1640 287.9994 898.7300 1736.3824 42.6742 -260483.7489 31684.6829 70.1857 0.0000 5170.3393 -220592.7551 45.1539 -225763.0944 -220580.8109 45.2138 -186.7366 -140.4620 532450.1441 -5.9558 -5.7591 PRESSURE: 1680 -69.3469 123.137 -52.9792 136.007 -12.0364 147.623 -67.9601 158.359 53.886 GPRESSURE: 1680 -21.3331 116.116 -39.9036 131.359 42.3569 164.112 -78.6048 132.4 97.9712 PRESSAVG: 1680 -70.1078 115.874 -60.318 103.655 -68.0224 50.3364 -48.1405 58.0213 117.369 GPRESSAVG: 1680 -71.0943 113.24 -58.6518 109.329 -65.328 51.6517 -51.2819 56.6005 115.624 TIMING: 1680 CPU: 5.10401, 0.0028614/step Wall: 5.10401, 0.0028614/step, 9.53801e-05 hours remaining, 202.972656 MB of memory in use. ENERGY: 1680 288.4334 905.3056 1732.2509 40.3678 -260814.1543 31984.0392 68.8524 0.0000 5211.8759 -220583.0291 45.5166 -225794.9049 -220569.4755 45.3980 -9.1657 39.6650 532226.5042 -6.9203 -6.9328 PRESSURE: 1720 -100.708 14.7252 -138.467 56.4246 -111.124 67.9533 -135.095 87.4158 156.386 GPRESSURE: 1720 -39.6363 -0.496561 -106.92 48.8502 -73.2653 72.5499 -111.101 98.4131 201.112 PRESSAVG: 1720 -30.6272 43.8591 -53.4875 77.1921 -10.6517 142.225 -57.9324 160.32 80.508 GPRESSAVG: 1720 -28.8409 45.742 -52.8883 72.485 -12.4935 140.728 -58.3201 160.875 80.5476 TIMING: 1720 CPU: 5.21796, 0.00284873/step Wall: 5.21796, 0.00284873/step, 6.33052e-05 hours remaining, 202.972656 MB of memory in use. ENERGY: 1720 288.5544 917.8996 1732.2070 43.9066 -260713.6511 31851.3637 71.4814 0.0000 5242.6160 -220565.6222 45.7851 -225808.2383 -220552.2104 45.6259 -18.4819 29.4034 532080.6557 13.0764 13.0710 PRESSURE: 1760 -135.181 143.415 -73.0173 173.71 -41.4742 74.7371 -65.877 113.665 81.4264 GPRESSURE: 1760 -100.364 150.828 -57.4403 189.587 21.7069 78.8304 -74.607 105.362 122.756 PRESSAVG: 1760 -116.4 57.9548 -45.7378 89.3846 22.3137 81.0385 -40.4796 106.941 81.0716 GPRESSAVG: 1760 -118.742 57.4195 -47.8187 91.9356 23.3281 81.8273 -39.0674 106.831 82.2812 TIMING: 1760 CPU: 5.33173, 0.00284417/step Wall: 5.33173, 0.00284417/step, 3.16019e-05 hours remaining, 202.972656 MB of memory in use. ENERGY: 1760 294.7851 911.5651 1745.0177 40.5171 -260839.8041 31892.0320 71.9417 0.0000 5334.1222 -220549.8232 46.5842 -225883.9455 -220534.6875 45.9521 -31.7428 14.6997 532078.1664 -4.3381 -4.3776 PRESSURE: 1800 -137.592 91.7528 55.2884 106.405 -50.3996 165.587 21.9618 192.805 -102.144 GPRESSURE: 1800 -83.731 91.4395 63.5316 103.955 10.0262 199.803 37.2253 192.838 -75.0812 PRESSAVG: 1800 -80.719 52.3112 -5.20526 74.6986 -27.1836 92.5357 -19.9841 130.613 95.3373 GPRESSAVG: 1800 -82.3787 54.077 -3.22672 72.6858 -27.629 94.3666 -21.4347 131.747 97.122 TIMING: 1800 CPU: 5.44518, 0.00283624/step Wall: 5.44518, 0.00283624/step, 0 hours remaining, 202.972656 MB of memory in use. ENERGY: 1800 296.3566 920.4180 1738.7912 43.1777 -260725.5172 31830.9609 71.2051 0.0000 5290.1642 -220534.4434 46.2003 -225824.6077 -220519.1373 46.2555 -96.7117 -49.5954 532240.3355 -4.1884 -4.2952 TCL: Setting parameter langevintemp to 62 TCL: Setting parameter langevinpistontemp to 62 TCL: Running for 600 steps PRESSURE: 1800 -138.284 92.4187 55.627 107.071 -46.6839 165.797 22.3003 193.015 -101.197 GPRESSURE: 1800 -83.8678 91.3685 63.8186 103.884 10.4743 199.678 37.5123 192.713 -74.9611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 1800 296.3566 920.4180 1738.7912 43.1777 -260725.5171 31830.9609 71.2051 0.0000 5289.9618 -220534.6459 46.1986 -225824.6076 -220521.3629 46.1986 -95.3886 -49.4515 532240.3355 -95.3886 -49.4515 PRESSURE: 1840 -23.5875 56.8698 62.6385 17.3285 -121.951 202.948 -8.51173 216.213 92.786 GPRESSURE: 1840 49.9717 40.4063 63.1055 -3.83791 -102.425 177.218 2.99394 213.631 140.8 PRESSAVG: 1840 -41.4557 75.7914 15.5083 68.6231 -18.9456 144.948 -38.2405 154.553 66.9692 GPRESSAVG: 1840 -40.0875 75.6472 16.66 72.5794 -18.1786 144.372 -40.4822 150.982 64.654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1840 CPU: 5.5659, 0.00284946/step Wall: 5.5659, 0.00284946/step, 0.00044325 hours remaining, 202.972656 MB of memory in use. ENERGY: 1840 285.5879 908.9705 1738.1092 41.7167 -260778.3190 31871.3805 74.2852 0.0000 5327.8286 -220530.4402 46.5293 -225858.2689 -220517.3910 46.4128 -17.5842 29.4489 532052.0934 2.1893 2.1293 PRESSURE: 1880 -39.8736 69.5815 -5.16102 12.3043 115.12 50.5744 -62.6438 68.9465 139.269 GPRESSURE: 1880 13.1896 74.7955 -5.31161 -1.25548 150.869 59.3302 -76.5671 60.9135 192.669 PRESSAVG: 1880 -73.9536 95.6509 65.2588 41.0693 -44.6761 75.395 -3.52913 94.7442 126.048 GPRESSAVG: 1880 -71.6948 92.1537 62.7886 39.7172 -46.4149 75.541 -0.855694 95.3907 125.604 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1880 CPU: 5.67792, 0.00280049/step Wall: 5.67792, 0.00280049/step, 0.000404516 hours remaining, 202.972656 MB of memory in use. ENERGY: 1880 292.6617 917.7402 1731.0033 39.2592 -260929.0739 32017.2770 73.4244 0.0000 5352.3952 -220505.3130 46.7438 -225857.7082 -220491.4055 46.6147 71.5054 118.9093 532041.6383 2.4728 2.4982 PRESSURE: 1920 -319.441 172.653 37.1981 95.6203 -235.217 93.686 -6.16341 112.447 -71.2945 GPRESSURE: 1920 -264.053 210.949 58.1216 57.7387 -204.301 92.0724 -0.169836 80.5648 -12.443 PRESSAVG: 1920 -90.1423 85.5026 3.467 22.9178 -28.4516 44.0324 -43.2598 60.6069 123.094 GPRESSAVG: 1920 -92.3159 87.7528 5.84323 19.8051 -29.0087 46.3665 -46.2451 58.4816 125.962 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1920 CPU: 5.79039, 0.00281169/step Wall: 5.79039, 0.00281169/step, 0.000374892 hours remaining, 202.972656 MB of memory in use. ENERGY: 1920 303.1631 914.6821 1730.3055 42.3947 -260591.8448 31663.1942 72.5573 0.0000 5379.5313 -220486.0165 46.9808 -225865.5478 -220470.6203 46.9251 -208.6508 -160.2655 532538.6337 1.4999 1.5460 PRESSURE: 1960 -178.657 110.915 26.4306 39.7098 -225.974 43.2397 -19.3564 49.4447 119.905 GPRESSURE: 1960 -127.902 81.3788 82.422 52.5788 -179.09 18.144 -26.1872 66.0261 165.065 PRESSAVG: 1960 -46.9392 58.5623 47.834 -19.3176 -90.7377 77.1229 6.28985 87.6582 112.808 GPRESSAVG: 1960 -44.3066 59.3769 49.6271 -18.3169 -91.5132 74.568 8.01688 88.486 111.05 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1960 CPU: 5.9039, 0.0028377/step Wall: 5.9039, 0.0028377/step, 0.00034683 hours remaining, 202.972656 MB of memory in use. ENERGY: 1960 285.2826 920.5985 1736.2144 43.2638 -260720.3482 31793.3668 72.9029 0.0000 5406.4470 -220462.2722 47.2158 -225868.7192 -220449.6866 47.1230 -94.9086 -47.3093 532222.2948 -8.2897 -8.2566 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 0.143 seconds, 202.973 MB of memory in use PRESSURE: 2000 -104.866 108.556 130.436 52.1898 -42.8116 175.024 101.192 140.083 133.752 GPRESSURE: 2000 -34.2031 117.385 107.33 81.7618 -10.7814 177.873 94.8217 123.049 169.46 PRESSAVG: 2000 -50.4685 120.428 86.6398 49.3686 -87.4803 69.5375 45.7859 56.9043 150.733 GPRESSAVG: 2000 -52.5241 116.565 86.6344 53.5672 -83.9496 68.0108 44.3325 58.3193 148.876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2000 CPU: 6.16151, 0.0064403/step Wall: 6.16151, 0.00644029/step, 0.000715588 hours remaining, 204.257812 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: 2000 294.3724 915.2054 1734.4488 42.0390 -260875.8701 31951.9445 72.8072 0.0000 5412.3419 -220452.7110 47.2673 -225865.0528 -220438.4050 47.2680 -4.6420 41.4918 531954.6492 4.2613 4.1342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.077 seconds, 204.281 MB of memory in use PRESSURE: 2040 -80.7906 37.6251 -29.8305 38.4736 -129.171 97.6628 31.8205 57.4555 179.063 GPRESSURE: 2040 -52.1185 64.752 -26.7849 29.329 -71.5007 106.02 54.6183 29.5617 236.723 PRESSAVG: 2040 4.79556 55.8376 54.6124 33.4282 -154.426 132.026 67.1508 99.2232 139.606 GPRESSAVG: 2040 3.62171 56.3462 48.8206 30.9046 -156.324 132.685 72.2385 100.442 143.219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2040 CPU: 6.42249, 0.00652451/step Wall: 6.42249, 0.00652451/step, 0.000652451 hours remaining, 204.281250 MB of memory in use. ENERGY: 2040 294.6096 918.6452 1745.4489 41.3801 -260928.4607 31951.0482 71.0541 0.0000 5471.3406 -220434.9340 47.7826 -225906.2746 -220420.9509 47.4979 -10.2993 37.7014 532234.1919 -3.3417 -3.1611 PRESSURE: 2080 -133.614 -29.8082 -63.5738 9.1373 -97.0298 81.3366 13.5489 58.5694 -14.107 GPRESSURE: 2080 -72.4157 -8.4073 -58.9044 -20.2476 -62.8621 67.7264 0.325395 67.1204 26.5469 PRESSAVG: 2080 -106.124 17.9951 -52.4714 40.2028 -20.4695 75.3004 33.1584 31.0561 130.209 GPRESSAVG: 2080 -106.185 22.0923 -51.0095 35.8295 -18.7071 77.9046 28.7737 30.8505 127.761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2080 CPU: 6.53581, 0.00283299/step Wall: 6.53581, 0.00283299/step, 0.000251821 hours remaining, 204.281250 MB of memory in use. ENERGY: 2080 296.0925 915.2200 1740.5463 42.5932 -260774.3644 31827.6060 71.8327 0.0000 5459.0770 -220421.3966 47.6755 -225880.4736 -220405.9371 47.6548 -81.5835 -36.2436 532274.6618 1.2051 0.9563 PRESSURE: 2120 -2.46594 -46.3894 28.6519 -1.7196 -40.7156 111.849 61.7841 110.576 258.441 GPRESSURE: 2120 28.8351 -80.1891 70.2219 34.7095 17.3221 75.4151 7.35342 138.318 306.883 PRESSAVG: 2120 -95.2375 -9.05543 -16.892 34.2426 -24.9741 100.378 37.5052 100.133 98.4743 GPRESSAVG: 2120 -95.2784 -7.93276 -10.2821 36.2924 -26.3322 96.3973 35.5902 101.672 100.02 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2120 CPU: 6.64951, 0.00284257/step Wall: 6.64951, 0.00284257/step, 0.000221089 hours remaining, 204.281250 MB of memory in use. ENERGY: 2120 292.6946 935.8360 1726.9198 47.7314 -260952.3554 31999.8586 70.7605 0.0000 5488.7168 -220389.8377 47.9343 -225878.5545 -220378.0848 47.8839 71.7530 117.6799 531695.2948 -7.2458 -7.1969 PRESSURE: 2160 -110.551 -57.772 27.4956 -30.1274 -89.8791 80.8289 8.11635 138.124 -37.7794 GPRESSURE: 2160 -62.6512 -58.0506 30.6771 -13.1699 -40.278 110.779 21.08 113.568 5.11091 PRESSAVG: 2160 -42.9961 -3.99663 6.2198 32.5155 -18.8861 109.518 13.1784 134.802 87.0698 GPRESSAVG: 2160 -42.9894 -4.62258 5.35952 32.3441 -18.8827 112.578 14.9938 133.855 86.4342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2160 CPU: 6.76334, 0.00284562/step Wall: 6.76334, 0.00284562/step, 0.000189708 hours remaining, 204.281250 MB of memory in use. ENERGY: 2160 302.4759 930.1985 1736.2353 45.4734 -260760.9193 31777.9314 68.5768 0.0000 5530.9664 -220369.0615 48.3033 -225900.0279 -220354.5717 48.0757 -79.4032 -32.6061 532038.4073 8.3959 8.1873 PRESSURE: 2200 -318.016 106.022 47.4936 92.4118 -191.179 88.6444 -27.0481 142.778 -14.5573 GPRESSURE: 2200 -275.135 122.032 61.6249 76.9487 -142.238 118.466 -41.3804 130.302 32.4392 PRESSAVG: 2200 -92.5864 17.4453 47.2784 27.4016 -33.2917 79.3444 -5.4405 143.078 91.7944 GPRESSAVG: 2200 -90.9184 14.6409 41.9896 30.8392 -33.2044 80.4028 -4.95505 142.835 90.943 TIMING: 2200 CPU: 6.87742, 0.00285204/step Wall: 6.87742, 0.00285204/step, 0.000158447 hours remaining, 204.281250 MB of memory in use. ENERGY: 2200 296.7641 927.9729 1736.9458 39.6860 -260621.4719 31692.9352 68.3987 0.0000 5522.3398 -220336.4295 48.2280 -225858.7693 -220321.8590 48.5510 -174.5840 -128.3114 532413.0725 -11.3612 -11.0599 PRESSURE: 2240 -103.136 94.0478 87.0037 73.5928 162.992 91.6344 -0.223582 170.185 165.958 GPRESSURE: 2240 -42.7671 93.5373 76.3735 33.6704 194.772 93.3353 5.98428 169.154 210.126 PRESSAVG: 2240 -120.269 47.131 82.9163 31.238 15.5836 73.511 1.39047 137.39 107.102 GPRESSAVG: 2240 -122.244 48.9926 84.9596 25.6115 15.1988 74.1339 1.22025 136.614 109.667 TIMING: 2240 CPU: 6.99083, 0.00283533/step Wall: 6.99083, 0.00283533/step, 0.000126015 hours remaining, 204.281250 MB of memory in use. ENERGY: 2240 298.4251 923.3467 1737.5132 42.1978 -261061.6226 32111.4028 71.3137 0.0000 5552.3278 -220325.0956 48.4899 -225877.4234 -220310.6976 48.4490 75.2716 120.7102 531607.8863 0.8056 0.8741 PRESSURE: 2280 -140.055 -1.29151 113.698 -3.76708 -34.0322 7.34278 25.0242 94.3011 -9.99585 GPRESSURE: 2280 -89.8594 32.9431 140.738 -10.9108 -6.32808 -13.165 -14.4505 104.85 55.2384 PRESSAVG: 2280 -112.709 45.1534 96.0657 28.8679 40.7318 101.851 0.204387 187.999 107.089 GPRESSAVG: 2280 -109.462 44.7743 95.3103 30.792 40.4255 100.063 -1.8358 187.903 104.638 TIMING: 2280 CPU: 7.10317, 0.00280845/step Wall: 7.10317, 0.00280845/step, 9.36149e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 2280 295.3765 947.9720 1743.7280 41.7047 -260895.3790 31865.0866 71.6604 0.0000 5618.0786 -220311.7722 49.0641 -225929.8507 -220296.9452 48.7056 -61.3610 -13.6497 531887.6107 11.7040 11.8674 PRESSURE: 2320 -57.9393 -16.1507 -1.66433 -3.38486 -9.43553 71.4135 -98.1001 132.847 148.294 GPRESSURE: 2320 -11.7313 -43.0695 4.23305 24.4311 16.8781 105.295 -121.307 110.757 216.62 PRESSAVG: 2320 -73.4122 68.4768 28.5753 76.6262 -27.6072 41.4565 -59.6487 114.87 74.1977 GPRESSAVG: 2320 -75.3445 66.3941 30.3564 75.8856 -28.3181 41.8693 -59.0512 115.516 77.1036 TIMING: 2320 CPU: 7.21571, 0.00281351/step Wall: 7.21571, 0.00281351/step, 6.25225e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 2320 295.2870 931.3172 1736.1942 43.8301 -260957.1708 31967.6842 72.2584 0.0000 5622.1640 -220288.4357 49.0998 -225910.5997 -220273.1096 48.9199 26.9732 73.9223 531487.6986 -8.9406 -8.8530 PRESSURE: 2360 -108.46 -40.3784 -24.7764 -28.2222 -35.0838 232.716 -97.4572 218.093 108.121 GPRESSURE: 2360 -52.421 -32.1432 -26.0895 -27.2352 -2.37637 250.744 -93.4219 208.681 154.231 PRESSAVG: 2360 -36.4562 -38.4281 13.7605 -24.5085 -9.51038 119.659 -67.785 146.018 93.919 GPRESSAVG: 2360 -36.8922 -37.1119 13.3738 -22.1683 -7.34898 120.097 -64.7677 142.588 92.539 TIMING: 2360 CPU: 7.32931, 0.00284005/step Wall: 7.32931, 0.00284004/step, 3.1556e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 2360 297.0821 926.5861 1743.3705 43.9378 -260934.1011 31923.4472 70.1551 0.0000 5650.8932 -220278.6292 49.3507 -225929.5224 -220262.4573 49.2988 -11.8075 33.1446 531423.9092 15.9842 16.0993 PRESSURE: 2400 -154.015 88.783 -67.5134 100.531 -106.833 97.3201 -74.066 84.8454 132.523 GPRESSURE: 2400 -102.594 56.2716 -76.0113 99.2301 -74.3033 118.846 -83.6985 87.9844 182.802 PRESSAVG: 2400 -98.9649 29.0997 28.7753 46.1008 -12.8117 150.371 -12.6964 135.183 89.1138 GPRESSAVG: 2400 -99.0687 27.9798 28.731 46.3507 -13.9574 151.412 -12.2549 137.631 90.3496 TIMING: 2400 CPU: 7.44266, 0.00283371/step Wall: 7.44266, 0.00283371/step, 0 hours remaining, 204.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 295.5846 930.8085 1745.9076 46.4441 -260927.8431 31909.2677 72.5173 0.0000 5692.9699 -220234.3433 49.7181 -225927.3132 -220219.4566 49.3973 -42.7748 1.9682 531392.2694 -7.5543 -7.5588 TCL: Setting parameter langevintemp to 63 TCL: Setting parameter langevinpistontemp to 63 TCL: Running for 600 steps PRESSURE: 2400 -155.71 86.531 -67.4381 98.2785 -108.871 98.165 -73.9903 85.6903 131.046 GPRESSURE: 2400 -102.652 56.3398 -75.8628 99.2981 -74.2485 118.814 -83.5497 87.9525 182.67 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 295.5846 930.8085 1745.9076 46.4441 -260927.8433 31909.2677 72.5173 0.0000 5692.7598 -220234.5535 49.7163 -225927.3134 -220219.6187 49.7163 -44.5116 1.9231 531392.2694 -44.5116 1.9231 PRESSURE: 2440 -73.2858 7.69625 -27.31 17.3393 82.1583 72.6948 9.98822 76.8879 24.9412 GPRESSURE: 2440 -35.3468 69.8213 -65.318 -4.6129 130.043 69.1906 56.537 45.7992 77.8607 PRESSAVG: 2440 -87.4074 10.4338 -11.7351 23.417 -49.9923 81.056 9.76499 72.0295 159.241 GPRESSAVG: 2440 -84.5704 8.0409 -13.644 25.4976 -49.5636 76.695 7.18076 75.8527 156.295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2440 CPU: 7.56222, 0.0028247/step Wall: 7.56222, 0.0028247/step, 0.000439398 hours remaining, 204.281250 MB of memory in use. ENERGY: 2440 295.7437 953.1408 1738.7026 44.4251 -260849.7629 31871.0016 73.9351 0.0000 5661.2512 -220211.5627 49.4411 -225872.8140 -220197.6950 49.7043 11.2712 57.5188 531356.3640 7.2805 7.3871 PRESSURE: 2480 -22.9173 -31.0995 32.0983 -36.0354 -108.839 162.655 106.06 166.691 61.0521 GPRESSURE: 2480 30.9188 -15.5555 30.2848 -61.146 -90.6781 154.04 119.438 149.101 124.272 PRESSAVG: 2480 -72.8067 16.434 -18.7216 18.96 -9.42696 122.058 37.4406 129.47 75.0526 GPRESSAVG: 2480 -74.1059 18.8825 -20.3858 12.9878 -11.2598 128.129 40.3827 124.342 77.4699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2480 CPU: 7.67541, 0.00282966/step Wall: 7.67541, 0.00282966/step, 0.000408729 hours remaining, 204.281250 MB of memory in use. ENERGY: 2480 300.7603 939.7211 1733.6495 44.5490 -260881.5868 31884.0333 71.9296 0.0000 5721.3400 -220185.6040 49.9659 -225906.9440 -220169.9594 49.6965 -23.5679 21.5041 531096.3107 -2.3937 -2.6319 PRESSURE: 2520 4.69996 2.17634 -106.839 -32.9175 36.3495 64.9208 -38.2486 88.2041 -28.7447 GPRESSURE: 2520 56.1576 7.82842 -115.506 -3.95546 84.1506 57.1005 -20.7767 84.0681 9.51784 PRESSAVG: 2520 -36.3984 8.63812 -56.7993 -11.1425 -1.34694 130.316 21.0118 134.734 41.943 GPRESSAVG: 2520 -35.8799 8.92439 -53.6214 -10.3431 -1.05183 128.919 16.3102 132.719 41.6172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2520 CPU: 7.78809, 0.00281705/step Wall: 7.78809, 0.00281705/step, 0.000375607 hours remaining, 204.281250 MB of memory in use. ENERGY: 2520 303.9344 938.3733 1748.7923 47.8459 -260873.3836 31866.0086 69.9418 0.0000 5727.9315 -220170.5557 50.0235 -225898.4872 -220154.8837 49.8301 4.1016 49.9420 531213.6039 1.3992 1.5618 PRESSURE: 2560 -5.41742 24.2728 -22.8456 -2.52789 71.0261 92.6604 19.1749 137.801 44.6555 GPRESSURE: 2560 30.9432 12.5974 -25.1895 18.6935 118.35 97.8154 12.696 152.873 105.057 PRESSAVG: 2560 -39.8278 -18.5591 -42.5922 -50.2495 21.099 88.2967 9.2363 119.179 27.8687 GPRESSAVG: 2560 -41.298 -17.5579 -40.5269 -51.2563 21.8447 89.6633 11.1093 122.068 28.8349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2560 CPU: 7.9006, 0.00281269/step Wall: 7.9006, 0.00281269/step, 0.000343773 hours remaining, 204.281250 MB of memory in use. ENERGY: 2560 307.2231 935.1651 1737.8146 42.2905 -261005.8723 32017.5547 72.2233 0.0000 5757.1013 -220136.4997 50.2782 -225893.6010 -220119.4215 50.2547 36.7547 84.7836 531280.5092 3.0466 3.1272 PRESSURE: 2600 -7.45182 -18.6788 -85.2351 -42.9036 -32.709 180.853 -49.3764 284.229 -39.3454 GPRESSURE: 2600 34.2605 -26.6808 -61.7025 -55.397 -14.433 172.253 -75.8838 274.196 34.3098 PRESSAVG: 2600 -25.1806 -10.9714 -36.6025 -37.8563 -18.8016 119.417 4.88357 198.985 47.1669 GPRESSAVG: 2600 -23.5712 -7.19729 -41.612 -37.6748 -18.4911 116.1 6.87197 199.125 44.9491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2600 CPU: 8.01317, 0.00281431/step Wall: 8.01317, 0.00281431/step, 0.000312701 hours remaining, 204.281250 MB of memory in use. ENERGY: 2600 310.1334 932.3079 1732.8447 44.5706 -260885.6770 31908.3250 74.5381 0.0000 5767.9185 -220115.0387 50.3727 -225882.9572 -220098.6020 50.1566 -26.5020 18.0457 531361.0023 1.0616 0.9623 PRESSURE: 2640 -85.4961 16.0012 -21.7792 -0.54929 -43.8158 107.967 -40.847 207.73 -78.617 GPRESSURE: 2640 -33.6556 19.7431 -16.4018 -19.2452 20.8962 107.055 -53.1742 227.921 -52.5388 PRESSAVG: 2640 -46.5772 55.1849 -76.9532 35.9869 -5.20757 120.683 -67.1301 222.392 46.029 GPRESSAVG: 2640 -46.9191 49.527 -73.3698 39.7752 -5.88205 123.111 -70.4579 223.079 47.0845 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2640 CPU: 8.12601, 0.0028209/step Wall: 8.12601, 0.0028209/step, 0.00028209 hours remaining, 204.281250 MB of memory in use. ENERGY: 2640 303.9622 942.9397 1742.4861 41.7420 -260820.0164 31814.3273 71.3425 0.0000 5803.6181 -220099.5984 50.6844 -225903.2165 -220084.3913 50.4708 -69.3097 -21.7661 531373.7495 -1.9186 -1.9056 PRESSURE: 2680 -111.412 73.4437 38.4048 83.1779 -90.1128 -24.3505 -31.8097 42.3358 103.057 GPRESSURE: 2680 -72.7921 54.9275 28.8693 94.073 -56.1828 -50.2201 -4.14773 52.4214 164.631 PRESSAVG: 2680 -81.6717 -26.5981 39.8862 -26.3937 9.09307 77.5112 -14.4652 167.532 79.6464 GPRESSAVG: 2680 -81.1256 -23.7926 36.536 -29.6254 8.41623 78.8557 -7.91424 165.142 79.8835 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2680 CPU: 8.24009, 0.00285201/step Wall: 8.24009, 0.00285201/step, 0.000253512 hours remaining, 204.281250 MB of memory in use. ENERGY: 2680 289.9405 948.5618 1732.7480 43.5580 -260903.1992 31883.5089 71.6088 0.0000 5863.2540 -220070.0191 51.2053 -225933.2731 -220053.5036 50.6770 -32.8225 11.8854 531259.0577 2.3559 2.3914 PRESSURE: 2720 -80.5747 36.6268 20.4417 68.7471 -46.4093 165.191 -68.8201 116.973 164.805 GPRESSURE: 2720 -19.4169 52.1773 8.11485 78.3572 -22.4344 218.565 -74.4013 89.456 220.837 PRESSAVG: 2720 -91.687 70.0553 9.71053 91.0977 -14.6608 94.1093 -69.1454 101.564 130.185 GPRESSAVG: 2720 -94.6706 69.3701 9.90689 94.9004 -14.6137 89.3031 -72.2092 104.898 132.584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2720 CPU: 8.35314, 0.0028263/step Wall: 8.35314, 0.0028263/step, 0.000219823 hours remaining, 204.281250 MB of memory in use. ENERGY: 2720 304.2523 945.8754 1739.2859 42.6057 -260900.7665 31936.2131 74.7734 0.0000 5831.7537 -220026.0069 50.9302 -225857.7607 -220010.3095 50.9614 12.6070 59.6620 531115.3923 7.9458 7.7664 PRESSURE: 2760 52.971 -87.281 72.0324 -56.2686 10.101 134.127 -5.75876 17.7433 216.277 GPRESSURE: 2760 106.854 -62.4514 69.3002 -49.7202 59.0827 137.553 22.0307 16.5416 253.069 PRESSAVG: 2760 -69.4446 4.14582 30.9865 38.039 -62.9551 169.9 -53.2405 81.2039 152.768 GPRESSAVG: 2760 -66.0289 3.16364 30.6068 33.6877 -63.5135 175.612 -54.7942 78.1789 150.393 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2760 CPU: 8.46706, 0.00284806/step Wall: 8.46706, 0.00284806/step, 0.000189871 hours remaining, 204.281250 MB of memory in use. ENERGY: 2760 293.0398 958.8616 1734.4681 44.8941 -261010.9367 32037.3454 70.0008 0.0000 5868.3582 -220003.9687 51.2498 -225872.3269 -219986.8613 51.0489 93.1163 139.6688 530930.2912 6.7893 6.9501 PRESSURE: 2800 -175.984 -20.9611 83.4644 -26.114 -10.4908 99.5986 36.7988 11.2094 269.621 GPRESSURE: 2800 -129.976 -6.60297 50.4569 -16.7428 23.9504 142.425 38.0851 14.1537 331.505 PRESSAVG: 2800 -91.7584 -16.6167 63.4105 -1.16934 -74.7249 169.171 5.62581 58.222 194.966 GPRESSAVG: 2800 -92.9452 -13.7391 64.633 -2.49059 -73.7881 168.459 7.69915 60.9176 194.789 TIMING: 2800 CPU: 8.58083, 0.00284429/step Wall: 8.58083, 0.00284429/step, 0.000158016 hours remaining, 204.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800 290.7284 946.9910 1733.7277 46.7624 -260870.6837 31906.4824 74.7075 0.0000 5899.4988 -219971.7856 51.5218 -225871.2844 -219954.0727 51.3815 27.7154 75.1597 530993.0420 9.4944 9.3519 PRESSURE: 2840 -115.266 47.7343 -75.369 27.506 88.4902 165.457 -115.854 162.768 173.499 GPRESSURE: 2840 -66.2753 12.9712 -51.3788 -0.112359 142.266 191.505 -130.7 140.724 210.25 PRESSAVG: 2840 -111.14 -39.9399 26.202 -57.4694 -52.2943 117.29 -20.6385 80.8684 172.041 GPRESSAVG: 2840 -109.61 -45.5708 27.7748 -55.9924 -52.6386 116.867 -21.4623 82.0924 171.283 TIMING: 2840 CPU: 8.695, 0.00285416/step Wall: 8.695, 0.00285416/step, 0.000126852 hours remaining, 204.281250 MB of memory in use. ENERGY: 2840 298.0867 954.6715 1735.9872 42.8832 -260934.2308 31957.3543 71.6655 0.0000 5923.9344 -219949.6479 51.7352 -225873.5824 -219932.0628 51.5365 48.9077 95.4136 531207.7267 2.8689 3.0114 PRESSURE: 2880 -102.343 14.9936 39.133 -31.1501 -116.023 9.61825 46.7408 70.5544 16.4456 GPRESSURE: 2880 -48.8077 19.3459 36.3844 -34.4043 -79.0131 20.4945 42.005 78.3774 69.5724 PRESSAVG: 2880 -112.199 7.96077 44.5187 -21.4644 -19.0818 88.8852 31.2639 111.457 128.38 GPRESSAVG: 2880 -113.736 11.7396 43.7039 -21.5332 -20.1194 88.4977 32.6011 108.789 130.356 TIMING: 2880 CPU: 8.80906, 0.00285151/step Wall: 8.80906, 0.00285151/step, 9.50503e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 2880 305.5381 944.8451 1738.3665 44.5064 -260830.7244 31846.2421 69.2915 0.0000 5947.1865 -219934.7482 51.9383 -225881.9348 -219916.6041 51.7051 -67.3066 -19.4162 531214.2129 -0.9669 -1.1665 PRESSURE: 2920 -119.125 143.937 -47.1026 85.3383 -88.0746 38.704 -50.2047 151.786 -3.70496 GPRESSURE: 2920 -80.0438 123.736 -67.126 105.872 -60.8856 14.7322 -57.3426 153.365 70.9641 PRESSAVG: 2920 -96.8013 39.2761 -28.8507 -18.5226 -32.6394 26.8161 -25.9602 117.102 121.184 GPRESSAVG: 2920 -97.6055 38.9997 -29.1638 -19.6078 -33.0139 26.6608 -29.4392 116.192 121.774 TIMING: 2920 CPU: 8.92215, 0.00282722/step Wall: 8.92215, 0.00282722/step, 6.2827e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 2920 298.2639 960.3526 1737.5970 43.5538 -260729.3444 31748.5684 72.6545 0.0000 5944.9441 -219923.4101 51.9187 -225868.3542 -219906.6382 51.8540 -70.3016 -23.3218 531345.8971 -2.7521 -2.9485 PRESSURE: 2960 -106.035 114.532 -57.1913 57.9878 -138.222 -37.9196 -40.1046 59.2998 -15.8442 GPRESSURE: 2960 -76.714 105.697 -71.894 62.749 -91.9164 -28.6368 -22.541 85.4109 45.1003 PRESSAVG: 2960 -2.81514 117.406 -67.3764 55.158 -105.172 -0.825859 -64.0997 110.601 122.221 GPRESSAVG: 2960 -4.95117 120.633 -67.7997 56.6592 -103.181 -3.91257 -61.7809 112.816 123.038 TIMING: 2960 CPU: 9.03544, 0.00283216/step Wall: 9.03543, 0.00283216/step, 3.14685e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 2960 310.3383 945.6092 1740.2519 44.3422 -260737.0049 31740.0060 73.4783 0.0000 5979.6521 -219903.3270 52.2218 -225882.9790 -219885.5802 52.0446 -86.7005 -41.1767 531169.1622 4.7448 4.9686 WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.004 seconds, 204.281 MB of memory in use PRESSURE: 3000 -32.8798 9.43889 -95.8781 10.5173 -96.7028 43.8811 -64.6414 64.2604 102.47 GPRESSURE: 3000 12.6787 28.1044 -98.1347 -7.0308 -53.1928 1.30614 -90.5132 57.4475 155.355 PRESSAVG: 3000 -27.999 27.7288 -36.6273 1.31253 -57.4649 41.0742 -15.5409 99.6543 94.1331 GPRESSAVG: 3000 -27.4846 24.9403 -33.326 6.794 -55.2233 43.7252 -18.4178 101.192 91.5079 TIMING: 3000 CPU: 9.15342, 0.00294966/step Wall: 9.15342, 0.00294966/step, 0 hours remaining, 204.281250 MB of memory in use. ENERGY: 3000 303.5095 946.9244 1741.9254 39.9460 -260729.2255 31776.6016 76.5631 0.0000 5964.3248 -219879.4307 52.0879 -225843.7555 -219862.6304 52.1365 -9.0374 38.2802 531015.1695 2.8897 2.9334 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 0.020 seconds, 204.281 MB of memory in use TCL: Setting parameter langevintemp to 64 TCL: Setting parameter langevinpistontemp to 64 TCL: Running for 600 steps PRESSURE: 3000 -30.2655 9.67168 -96.3299 10.7505 -96.105 44.2941 -65.093 64.6737 102.4 GPRESSURE: 3000 12.8055 28.0066 -98.1542 -7.12819 -53.3834 1.30214 -90.5326 57.4438 155.315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 3000 303.5095 946.9244 1741.9254 39.9460 -260729.2259 31776.6016 76.5631 0.0000 5964.1124 -219879.6435 52.0861 -225843.7558 -219862.7308 52.0861 -7.9902 38.2456 531015.1695 -7.9902 38.2456 PRESSURE: 3040 -54.7404 35.9753 -12.4897 62.7822 -102.365 207.462 1.09192 190.092 67.2194 GPRESSURE: 3040 1.33765 -12.2173 -24.5475 67.2133 -69.3049 196.057 29.8262 202.956 118.9 PRESSAVG: 3040 6.07202 63.0687 -100.84 77.9256 -106.36 111.366 -73.0757 107.098 118.136 GPRESSAVG: 3040 4.85435 62.2167 -103.515 72.7293 -106.839 114.429 -69.4816 102.688 120.015 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3040 CPU: 9.29506, 0.00282253/step Wall: 9.29506, 0.00282253/step, 0.00043906 hours remaining, 204.281250 MB of memory in use. ENERGY: 3040 311.9678 953.7701 1736.6822 42.0872 -260826.7345 31836.1739 76.8869 0.0000 6025.6292 -219843.5374 52.6233 -225869.1666 -219826.3376 52.3898 -29.9620 16.9777 531115.2756 5.9494 6.0103 PRESSURE: 3080 -86.5331 35.7741 -87.5047 40.7819 -32.5888 135.389 -60.201 141.713 126.619 GPRESSURE: 3080 -27.8202 42.3034 -66.621 63.0616 3.91829 102.135 -63.2887 164.315 166.011 PRESSAVG: 3080 14.5799 36.2035 -21.3556 58.7783 -104.975 112.171 -0.547425 106.173 106.557 GPRESSAVG: 3080 16.594 31.8442 -22.6978 64.7521 -105.466 110.548 -3.30804 106.647 104.305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3080 CPU: 9.40895, 0.00284726/step Wall: 9.40895, 0.00284726/step, 0.000411271 hours remaining, 204.281250 MB of memory in use. ENERGY: 3080 305.0949 959.9713 1742.6935 41.6100 -260830.8507 31859.3773 74.6001 0.0000 6030.2947 -219817.2088 52.6641 -225847.5035 -219802.3648 52.6199 2.4991 47.3696 531044.6618 5.3872 5.1445 PRESSURE: 3120 -205.47 104.118 -8.94929 86.5737 -125.624 137.282 0.0677791 143.261 74.5583 GPRESSURE: 3120 -150.467 159.646 26.825 66.8451 -109.711 115.033 -23.596 171.923 139.007 PRESSAVG: 3120 -117.219 85.0398 -22.9793 73.4219 -6.99215 134.696 -7.24117 140.506 128.763 GPRESSAVG: 3120 -117.909 90.517 -22.75 67.3238 -6.70635 131.26 -8.55046 141.38 129.617 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3120 CPU: 9.52229, 0.00283351/step Wall: 9.52229, 0.00283351/step, 0.000377801 hours remaining, 204.281250 MB of memory in use. ENERGY: 3120 294.2985 944.2133 1750.7277 45.2948 -260690.5522 31782.0087 72.4555 0.0000 6028.1154 -219773.4383 52.6450 -225801.5537 -219756.0672 52.6676 -85.5120 -40.3900 531409.8840 1.5171 1.6670 PRESSURE: 3160 -81.1987 101.287 -53.9322 76.859 -35.806 15.7 -22.4613 58.1288 42.5666 GPRESSURE: 3160 -31.3307 70.159 -60.0248 112.141 14.0087 -0.010797 -37.5294 76.174 82.2429 PRESSAVG: 3160 -95.8989 104.155 -63.3675 79.9805 -10.5504 141.007 -36.0518 166.443 96.5641 GPRESSAVG: 3160 -95.6749 101.386 -63.0778 79.9587 -11.8398 138.502 -37.6663 169.098 98.0618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3160 CPU: 9.6358, 0.00283775/step Wall: 9.6358, 0.00283775/step, 0.000346836 hours remaining, 204.281250 MB of memory in use. ENERGY: 3160 302.9371 939.8293 1742.5573 46.5360 -260780.7964 31857.1452 71.7608 0.0000 6062.2432 -219757.7876 52.9431 -225820.0307 -219738.9998 52.9328 -24.8127 21.6403 531368.0605 -3.2950 -3.1510 PRESSURE: 3200 -107.485 102.17 -90.8383 73.0317 -7.0625 115.273 -56.4401 141.374 39.4566 GPRESSURE: 3200 -50.4118 96.2633 -118.088 80.343 2.3353 113.419 -36.9332 146.496 113.208 PRESSAVG: 3200 -87.9067 69.8597 -71.0018 46.4727 -44.8355 78.6155 -39.2371 119.143 123.033 GPRESSAVG: 3200 -87.1906 77.2619 -72.4313 46.8757 -46.5514 83.2539 -35.0619 117.917 124.239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3200 CPU: 9.74918, 0.00283429/step Wall: 9.74918, 0.00283429/step, 0.000314921 hours remaining, 204.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200 296.2025 971.4052 1734.3810 40.5386 -260735.7595 31776.6826 74.0767 0.0000 6118.9147 -219723.5584 53.4380 -225842.4730 -219706.3861 53.2095 -25.0302 21.7104 531286.9102 -3.2365 -3.1677 PRESSURE: 3240 -132.844 70.9294 -70.9115 41.2276 -91.3815 128.403 -35.6035 122.377 8.79153 GPRESSURE: 3240 -79.319 41.2167 -91.5151 33.0864 -38.6332 111.573 -27.6294 111.053 39.8255 PRESSAVG: 3240 -34.3649 108.319 -89.8035 79.4013 -81.9839 117.435 -58.3496 127.859 88.3084 GPRESSAVG: 3240 -35.0178 99.5819 -86.8336 80.4339 -77.037 116.988 -59.762 127.207 83.957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3240 CPU: 9.86345, 0.00285689/step Wall: 9.86345, 0.00285689/step, 0.000285689 hours remaining, 204.281250 MB of memory in use. ENERGY: 3240 298.6337 946.7814 1740.2819 45.6171 -260706.6319 31779.1436 78.1393 0.0000 6117.6701 -219700.3647 53.4271 -225818.0348 -219682.2033 53.3295 -71.8112 -26.0422 531110.7959 -9.3468 -9.3659 PRESSURE: 3280 -165.467 0.272724 -142.147 -0.986998 -161.453 156.981 -71.262 124.171 27.3676 GPRESSURE: 3280 -147.923 26.7488 -161.26 12.6202 -109.138 134.645 -38.0822 117.499 98.329 PRESSAVG: 3280 -115.592 12.4962 -105.305 -5.37176 -54.0314 157.362 -43.2542 136.377 145.716 GPRESSAVG: 3280 -116.001 17.0025 -106.345 -5.09281 -52.9492 158.022 -41.9458 135.516 145.422 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3280 CPU: 9.97751, 0.00285147/step Wall: 9.97751, 0.00285147/step, 0.000253464 hours remaining, 204.281250 MB of memory in use. ENERGY: 3280 307.0262 948.9888 1738.7415 47.0908 -260617.0901 31694.4114 76.9573 0.0000 6121.2916 -219682.5823 53.4588 -225803.8740 -219665.1295 53.4253 -99.8507 -52.9105 531000.7774 -7.9690 -7.8428 PRESSURE: 3320 17.1206 53.4861 -24.2172 36.572 -26.0045 189.43 5.84011 127.841 59.4725 GPRESSURE: 3320 92.9041 53.5534 24.5057 20.5293 2.98974 224.909 -34.2152 134.244 97.9439 PRESSAVG: 3320 -75.039 24.4339 -76.9992 19.3137 -19.4603 178.324 -21.6953 130.154 78.858 GPRESSAVG: 3320 -72.9669 21.1746 -75.1539 18.3161 -21.6939 178.694 -23.1129 128.109 79.3454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3320 CPU: 10.0908, 0.00283152/step Wall: 10.0908, 0.00283152/step, 0.000220229 hours remaining, 204.281250 MB of memory in use. ENERGY: 3320 300.8187 946.1000 1750.2831 38.1459 -260795.6278 31881.2255 75.3261 0.0000 6157.4378 -219646.2906 53.7744 -225803.7285 -219628.2995 53.6163 16.8629 64.6126 530680.6125 -5.2138 -5.1051 PRESSURE: 3360 -10.5322 22.0117 31.4955 15.7412 145.386 48.3833 -18.7062 4.13781 215.613 GPRESSURE: 3360 26.2683 -5.88162 32.0488 81.6323 182.833 101.932 -27.6773 -29.2591 283.924 PRESSAVG: 3360 -55.4178 64.1948 -14.3978 52.3823 -54.1925 132.255 -25.7282 74.2425 106.15 GPRESSAVG: 3360 -57.3922 62.4665 -15.3165 53.5185 -55.102 134.752 -27.1856 74.2772 109.367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3360 CPU: 10.205, 0.00285547/step Wall: 10.205, 0.00285547/step, 0.000190364 hours remaining, 204.281250 MB of memory in use. ENERGY: 3360 299.6669 959.4609 1742.3033 48.2603 -260834.8950 31921.3142 73.1779 0.0000 6151.0287 -219639.6828 53.7185 -225790.7115 -219621.3680 53.8597 116.8225 164.3419 530283.0935 -1.1533 -1.0426 PRESSURE: 3400 -87.0575 10.6728 67.8696 22.6444 -157.175 203.571 -5.631 206.627 -38.2101 GPRESSURE: 3400 -19.4458 24.2228 69.9172 22.2347 -122.586 197.889 26.8896 198.513 7.34308 PRESSAVG: 3400 -24.5291 17.9171 54.0833 18.2331 -37.5593 150.342 -13.1433 122.566 81.4468 GPRESSAVG: 3400 -22.7429 18.2242 52.2598 17.5385 -40.1222 146.102 -7.1527 126.325 81.9376 TIMING: 3400 CPU: 10.3187, 0.00284161/step Wall: 10.3187, 0.00284161/step, 0.000157867 hours remaining, 204.281250 MB of memory in use. ENERGY: 3400 306.7386 954.3031 1750.8915 43.9178 -260536.8427 31600.5177 75.2351 0.0000 6214.6795 -219590.5594 54.2743 -225805.2389 -219572.4761 53.9657 -94.1474 -44.8963 530645.7770 6.4528 6.3575 PRESSURE: 3440 -170.914 11.4524 5.52277 12.9697 -128.143 23.9737 -43.7538 71.9045 -22.993 GPRESSURE: 3440 -146.029 29.9267 25.8479 -4.60315 -77.2481 25.5183 -76.0465 84.4347 42.4102 PRESSAVG: 3440 -104.32 59.7245 67.0608 67.5424 -22.8907 71.8273 -0.801057 105.06 108.183 GPRESSAVG: 3440 -106.217 62.6277 67.1213 67.1533 -20.528 75.3682 -1.39814 103.9 107.881 TIMING: 3440 CPU: 10.4315, 0.00282189/step Wall: 10.4315, 0.00282189/step, 0.000125417 hours remaining, 204.281250 MB of memory in use. ENERGY: 3440 306.6395 956.5098 1750.2853 48.4100 -260633.8463 31666.8022 71.5321 0.0000 6265.7412 -219567.9262 54.7203 -225833.6674 -219548.9407 54.3297 -107.3502 -60.2890 530684.3896 -6.3426 -6.2879 PRESSURE: 3480 -217.823 73.5855 -65.3108 71.8846 -136.846 85.0038 -56.1443 121.033 85.8958 GPRESSURE: 3480 -178.243 39.4575 -68.5316 94.7444 -94.8128 52.6412 -51.8449 139.281 137.876 PRESSAVG: 3480 -78.1352 -10.1399 2.4584 -5.85561 -60.4637 86.3806 -14.6593 132.647 131.483 GPRESSAVG: 3480 -77.457 -9.09656 0.21499 -8.6027 -59.5868 82.8901 -14.6039 135.909 129.982 TIMING: 3480 CPU: 10.5446, 0.00282589/step Wall: 10.5446, 0.00282589/step, 9.41965e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 3480 309.3989 946.9272 1751.9804 42.6449 -260497.9041 31584.8800 71.6091 0.0000 6230.0315 -219560.4323 54.4084 -225790.4637 -219542.8240 54.3576 -89.5910 -45.0600 530636.4473 -2.3719 -2.3538 PRESSURE: 3520 -94.7998 66.7429 -126.829 32.8467 39.5672 160.544 -82.2973 184.287 40.4084 GPRESSURE: 3520 -37.2889 42.5055 -150.279 84.6238 69.3993 136.272 -47.9286 188.563 92.9779 PRESSAVG: 3520 -54.5359 98.535 -68.1582 79.6781 -48.8902 124.676 -40.977 162.351 97.7192 GPRESSAVG: 3520 -55.2234 97.277 -63.6094 82.7931 -49.3568 125.171 -45.0385 161.737 98.9807 TIMING: 3520 CPU: 10.6572, 0.00281656/step Wall: 10.6572, 0.00281656/step, 6.25902e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 3520 317.8966 956.6380 1751.8161 43.0249 -260726.1160 31797.3440 72.2526 0.0000 6254.5965 -219532.5473 54.6229 -225787.1438 -219512.2865 54.4923 -4.9414 41.6961 530771.4140 -1.9023 -1.8665 PRESSURE: 3560 -78.6424 182.007 -68.2109 117.287 -60.36 189.949 -6.48081 205.341 54.4039 GPRESSURE: 3560 -42.2524 165.508 -86.0374 127.033 -2.9183 220.605 -42.1072 184.517 104.589 PRESSAVG: 3560 -95.5245 135.449 -115.696 79.0516 -23.069 107.088 -57.8643 122.547 127.006 GPRESSAVG: 3560 -95.626 137.523 -115.122 79.0099 -22.0001 108.514 -58.665 120.095 127.048 TIMING: 3560 CPU: 10.7702, 0.00282347/step Wall: 10.7702, 0.00282347/step, 3.13718e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 3560 303.6854 951.9460 1745.5579 41.4032 -260607.9179 31735.4991 74.1832 0.0000 6246.7703 -219508.8727 54.5546 -225755.6430 -219490.1266 54.5133 -28.1995 19.8060 530872.1100 2.8042 3.1407 PRESSURE: 3600 -87.1211 94.723 -121.272 32.4862 -55.9005 55.5142 -121.814 72.5978 62.4427 GPRESSURE: 3600 -45.5396 67.5362 -92.1182 55.5299 -28.2759 65.7366 -151.324 66.0759 134.553 PRESSAVG: 3600 -46.2131 101.761 -113.846 39.6897 -12.5467 111.953 -81.9016 126.154 86.871 GPRESSAVG: 3600 -46.1637 102.072 -113.046 38.2115 -10.9938 112.692 -83.6688 126.534 85.8948 TIMING: 3600 CPU: 10.8832, 0.00282677/step Wall: 10.8832, 0.00282677/step, 0 hours remaining, 204.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 308.2806 958.8504 1735.7405 44.5087 -260683.2027 31762.4097 74.8591 0.0000 6300.4324 -219498.1212 55.0232 -225798.5536 -219479.4515 54.8802 -26.8597 20.2459 530672.2096 9.3704 9.5791 TCL: Setting parameter langevintemp to 65 TCL: Setting parameter langevinpistontemp to 65 TCL: Running for 600 steps PRESSURE: 3600 -87.7567 94.6842 -121.6 32.4475 -54.3732 54.4031 -122.142 71.4862 62.3709 GPRESSURE: 3600 -45.6597 67.5967 -91.9226 55.5904 -28.3007 65.9325 -151.128 66.2712 134.655 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 308.2806 958.8504 1735.7405 44.5087 -260683.2033 31762.4097 74.8591 0.0000 6300.2150 -219498.3393 55.0213 -225798.5542 -219480.0797 55.0213 -26.5863 20.2316 530672.2096 -26.5863 20.2316 PRESSURE: 3640 -74.3026 203.283 -16.9623 175.046 47.2932 5.88429 -69.0278 33.7219 171.46 GPRESSURE: 3640 -43.82 196.261 -23.9124 193.615 76.8485 -15.3154 -108.019 57.6346 243.115 PRESSAVG: 3640 -83.0505 127.008 27.0308 82.4678 -82.8821 31.5229 3.6986 57.4879 153.867 GPRESSAVG: 3640 -84.6706 126.322 27.4238 85.6812 -86.1676 29.3473 1.00925 57.2207 158.458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3640 CPU: 11.0032, 0.0028293/step Wall: 11.0032, 0.0028293/step, 0.000440113 hours remaining, 204.281250 MB of memory in use. ENERGY: 3640 305.3804 951.3843 1743.3024 43.4909 -260722.3439 31847.6461 72.6302 0.0000 6302.1055 -219456.4040 55.0379 -225758.5095 -219438.9680 54.9446 48.1502 92.0479 530362.6153 -4.0220 -4.1268 PRESSURE: 3680 -232.617 106.91 53.3409 87.2434 -142.193 89.0044 -4.2281 125.678 16.9954 GPRESSURE: 3680 -164.368 77.5508 22.9583 75.7146 -102.966 55.7858 26.3614 139.926 54.9626 PRESSAVG: 3680 -100.007 73.8106 44.8523 51.1102 -8.00683 3.84547 -24.9627 34.3684 141.512 GPRESSAVG: 3680 -97.0232 67.8296 42.0757 50.7966 -5.38816 4.79035 -21.2367 34.799 136.285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3680 CPU: 11.1158, 0.00281456/step Wall: 11.1158, 0.00281456/step, 0.000406548 hours remaining, 204.281250 MB of memory in use. ENERGY: 3680 308.1186 950.4360 1746.3459 44.3979 -260545.0294 31652.6278 73.5342 0.0000 6337.6490 -219431.9200 55.3483 -225769.5691 -219414.2769 55.2101 -119.2716 -70.7904 530539.5434 11.1659 11.2912 PRESSURE: 3720 -125.304 86.8611 78.7291 70.0353 -74.3251 117.411 21.3707 118.055 -127.312 GPRESSURE: 3720 -75.2932 95.5032 79.6861 67.2156 -49.5056 135.137 30.2272 76.7921 -65.9573 PRESSAVG: 3720 -89.4459 143.943 90.0414 133.153 17.9956 95.4969 33.3173 109.737 56.3041 GPRESSAVG: 3720 -90.7656 152.497 92.2237 131.696 17.3717 97.4699 33.6724 106.623 57.3943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3720 CPU: 11.2289, 0.00282892/step Wall: 11.2289, 0.00282892/step, 0.000377189 hours remaining, 204.281250 MB of memory in use. ENERGY: 3720 323.3113 957.6165 1748.4726 43.4122 -260558.9554 31669.1064 73.1516 0.0000 6333.6429 -219410.2419 55.3133 -225743.8848 -219389.7189 55.2864 -108.9803 -63.5854 530521.2571 -5.0487 -5.3332 PRESSURE: 3760 -105.329 27.7178 104.82 -27.8926 -22.1197 83.9293 80.3821 94.1422 258.24 GPRESSURE: 3760 -49.5489 23.4801 70.9425 -45.7888 16.5735 97.9397 139.981 96.3708 297.73 PRESSAVG: 3760 -68.4259 68.5818 44.3662 29.1879 -22.2651 99.6739 -0.105969 102.385 80.4047 GPRESSAVG: 3760 -67.3739 64.816 40.1756 28.1203 -24.797 100.967 5.40249 106.295 81.343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3760 CPU: 11.3424, 0.00283686/step Wall: 11.3424, 0.00283686/step, 0.000346727 hours remaining, 204.281250 MB of memory in use. ENERGY: 3760 306.5308 958.5835 1739.1053 46.8391 -260652.1780 31779.6516 72.8081 0.0000 6369.9814 -219378.6783 55.6306 -225748.6597 -219359.6510 55.4370 43.5969 88.2514 530442.9561 -3.4288 -3.6093 PRESSURE: 3800 -129.635 49.8111 -125.632 -14.0957 -161.342 250.173 -128.863 255.518 -148.41 GPRESSURE: 3800 -85.7147 52.4987 -100.793 5.14304 -120.826 275.682 -135.72 247.342 -95.772 PRESSAVG: 3800 -53.0244 94.2793 18.5603 32.8082 11.1332 172.008 13.4488 177.969 56.8841 GPRESSAVG: 3800 -54.4895 92.0882 19.6432 32.8218 13.1731 172.071 8.16754 177.799 55.8339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3800 CPU: 11.4549, 0.00281209/step Wall: 11.4549, 0.00281209/step, 0.000312455 hours remaining, 204.281250 MB of memory in use. ENERGY: 3800 304.9854 986.1631 1737.1055 46.2547 -260479.8558 31565.1550 70.5581 0.0000 6418.1724 -219351.4616 56.0515 -225769.6341 -219332.1314 55.8425 -146.4625 -100.7708 530953.6431 4.9976 4.8392 PRESSURE: 3840 -82.5507 61.9602 -77.1193 8.4656 -45.3478 117.876 -36.7944 137.005 10.6003 GPRESSURE: 3840 -26.0087 78.7789 -105.451 -41.7404 -4.20936 126.709 -35.1355 101.108 54.0757 PRESSAVG: 3840 -2.19172 41.8659 -86.2394 -18.3452 -60.448 137.545 -68.0988 147.102 64.4172 GPRESSAVG: 3840 -0.497673 42.4428 -85.819 -18.4562 -61.3948 139.321 -68.7091 143.718 64.1293 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3840 CPU: 11.5689, 0.0028498/step Wall: 11.5689, 0.0028498/step, 0.00028498 hours remaining, 204.281250 MB of memory in use. ENERGY: 3840 301.0062 992.9481 1741.7467 41.6262 -260509.7178 31664.4480 70.3453 0.0000 6360.8729 -219336.7244 55.5511 -225697.5973 -219317.4886 55.7626 -39.0994 7.9526 530535.1459 0.5925 0.7456 PRESSURE: 3880 -136.165 -17.1849 -2.819 -47.1441 -254.866 168.346 24.9879 140.925 55.7819 GPRESSURE: 3880 -78.5648 -12.4816 -31.335 -21.118 -205.148 200.558 12.6743 118.264 91.7854 PRESSAVG: 3880 -27.4914 74.6391 -51.1268 28.3126 -58.0003 100.214 -18.0846 99.9435 95.6242 GPRESSAVG: 3880 -27.7491 72.646 -54.8196 29.4767 -55.524 101.009 -15.4943 98.1103 93.2516 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3880 CPU: 11.6826, 0.00284334/step Wall: 11.6826, 0.00284334/step, 0.000252741 hours remaining, 204.281250 MB of memory in use. ENERGY: 3880 317.7683 969.3194 1748.4787 47.4865 -260553.5789 31652.8958 70.6980 0.0000 6445.9132 -219301.0192 56.2938 -225746.9324 -219281.8191 56.0755 -111.7496 -63.9758 530746.3536 3.3775 3.3262 PRESSURE: 3920 -68.7885 -0.288854 -50.1536 -1.62343 52.082 162.201 -17.4932 125.381 -52.2934 GPRESSURE: 3920 -24.0213 38.4641 -67.3301 -37.6527 89.7687 154.381 -0.238711 112.109 0.661945 PRESSAVG: 3920 25.4849 53.486 -59.516 36.0756 -82.1434 161.983 -31.1506 133.865 34.9052 GPRESSAVG: 3920 24.1883 59.7543 -53.4599 35.2674 -82.062 151.887 -32.891 140.55 35.1716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3920 CPU: 11.7961, 0.00283676/step Wall: 11.7961, 0.00283676/step, 0.000220637 hours remaining, 204.281250 MB of memory in use. ENERGY: 3920 310.0764 972.0950 1754.3644 44.5524 -260553.0112 31675.7657 71.8688 0.0000 6444.2602 -219280.0283 56.2793 -225724.2885 -219261.9515 56.1668 -23.0000 22.1365 530554.2530 -7.2511 -7.5673 PRESSURE: 3960 48.0926 -22.0866 -75.0642 13.0961 78.6465 251.039 -29.9351 198.52 -12.1531 GPRESSURE: 3960 90.7228 22.4644 -92.3191 -8.08659 100.402 240.129 0.865651 200.444 64.4892 PRESSAVG: 3960 -28.0194 0.205649 -38.9377 25.503 -17.9939 171.931 -4.62411 121.301 28.8895 GPRESSAVG: 3960 -27.8152 1.04057 -40.8017 22.1502 -21.4207 172.259 -4.98061 120.627 32.1653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3960 CPU: 11.9104, 0.00285689/step Wall: 11.9104, 0.00285689/step, 0.000190459 hours remaining, 204.281250 MB of memory in use. ENERGY: 3960 319.0644 949.7195 1751.1338 46.1861 -260570.8300 31770.8110 72.7666 0.0000 6399.8928 -219261.2558 55.8919 -225661.1486 -219242.3382 56.1776 38.1953 85.2045 530263.3640 -5.7079 -5.6902 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 0.096 seconds, 204.281 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=4000) takes 0.033 seconds, 204.281 MB of memory in use PRESSURE: 4000 4.9015 37.7193 -51.4503 66.2223 26.6497 200.43 -38.5978 175.366 167.027 GPRESSURE: 4000 55.6837 33.791 -84.6647 111.292 68.4742 213.612 -25.2168 149.647 213.207 PRESSAVG: 4000 -37.4474 56.0626 -52.6179 87.5377 3.50799 189.993 -12.5197 150.389 65.5659 GPRESSAVG: 4000 -38.2135 52.9427 -56.9013 91.3433 3.40469 190.21 -10.3672 147.789 65.5583 TIMING: 4000 CPU: 12.1553, 0.00612229/step Wall: 12.1553, 0.00612228/step, 0.000340127 hours remaining, 204.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 316.7683 968.6494 1752.2585 48.9575 -260701.1812 31829.9248 76.5383 0.0000 6463.1663 -219244.9180 56.4444 -225708.0843 -219224.4682 56.2886 66.1926 112.4551 529931.9705 10.5422 10.2498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 PRESSURE: 4040 -183.755 67.2532 113.576 82.6246 -188.026 135.656 95.2276 86.8857 -99.3408 GPRESSURE: 4040 -147.177 75.7845 113.986 103.888 -164.963 140.215 43.7612 79.6832 -23.2251 PRESSAVG: 4040 -25.648 22.859 19.3255 40.0946 -24.8118 184.989 13.7671 152.044 34.7019 GPRESSAVG: 4040 -25.2894 25.021 24.913 42.7443 -24.1804 185.672 12.0726 151.305 33.674 TIMING: 4040 CPU: 12.2865, 0.00328092/step Wall: 12.2865, 0.00328092/step, 0.000145819 hours remaining, 204.281250 MB of memory in use. ENERGY: 4040 314.0885 967.6106 1747.8123 45.1258 -260296.1642 31483.3482 73.2313 0.0000 6454.0531 -219210.8944 56.3649 -225664.9475 -219190.3719 56.6025 -157.0405 -111.7885 530582.1436 -5.2526 -5.2652 PRESSURE: 4080 -169.978 105.015 -10.4683 93.8817 -77.6723 111.164 -42.6759 76.1934 22.084 GPRESSURE: 4080 -127.67 126.039 -18.3616 43.6863 -36.4965 124.614 -15.7319 69.2179 78.0317 PRESSAVG: 4080 -65.0413 104.886 25.9276 110.566 -47.1498 114.098 0.534633 67.0767 93.1626 GPRESSAVG: 4080 -65.5857 106.941 24.1072 105.529 -46.9556 115.772 -0.0319965 66.9931 94.7393 TIMING: 4080 CPU: 12.3999, 0.00283596/step Wall: 12.3999, 0.00283596/step, 9.45321e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 4080 319.3572 959.9019 1741.3941 44.8283 -260437.7563 31582.2415 72.1112 0.0000 6519.5868 -219198.3354 56.9372 -225717.9222 -219177.3787 56.6471 -75.1887 -28.7115 530170.8479 -6.3428 -5.9340 PRESSURE: 4120 -50.2421 33.7869 9.0175 -4.7436 20.2343 207.701 -12.9218 216.768 119.922 GPRESSURE: 4120 20.2907 -36.2291 -17.9889 29.1922 35.287 226.475 -18.2895 220.542 172.871 PRESSAVG: 4120 -119.407 49.5797 -7.73928 20.055 46.6648 170.819 -41.6482 156.012 81.7423 GPRESSAVG: 4120 -117.626 44.1079 -6.11664 19.4357 45.803 171.905 -41.2162 155.341 81.1551 TIMING: 4120 CPU: 12.513, 0.00282768/step Wall: 12.513, 0.00282768/step, 6.28374e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 4120 315.1419 964.9059 1756.0043 42.9496 -260599.3994 31765.7625 73.6068 0.0000 6504.2511 -219176.7773 56.8032 -225681.0284 -219157.9108 56.7517 29.9715 76.1495 530228.9031 2.9999 3.1107 PRESSURE: 4160 -68.7615 120.697 49.425 61.042 -61.6207 27.2913 37.5855 94.9921 -193.328 GPRESSURE: 4160 -23.6167 125.994 54.0616 83.597 -4.03368 6.99053 62.5115 121.573 -157.825 PRESSAVG: 4160 -13.5508 96.4702 -19.45 49.8865 -9.43036 101.452 -35.0589 140.103 16.1622 GPRESSAVG: 4160 -14.7423 98.6759 -23.6735 53.2471 -7.38389 103.621 -33.8382 141.257 15.2106 TIMING: 4160 CPU: 12.627, 0.00284801/step Wall: 12.627, 0.00284801/step, 3.16445e-05 hours remaining, 204.281250 MB of memory in use. ENERGY: 4160 312.2141 964.6107 1746.8257 37.8484 -260438.1129 31607.2053 72.8882 0.0000 6547.8534 -219148.6671 57.1840 -225696.5204 -219127.2823 56.8401 -107.9035 -61.8251 530666.4479 -2.2730 -2.3052 PRESSURE: 4200 -145.724 17.3762 -26.1597 -23.2813 2.79649 -28.5883 -61.898 45.2929 14.6659 GPRESSURE: 4200 -80.2023 -4.5755 -42.496 -22.4118 27.9301 -54.1172 -21.9311 41.125 62.4963 PRESSAVG: 4200 -87.2524 51.8437 65.7896 -0.0939459 79.358 22.444 36.8892 98.6853 12.4561 GPRESSAVG: 4200 -87.1626 47.8366 68.4583 4.08751 75.7337 23.4121 34.9579 97.1224 16.3177 TIMING: 4200 CPU: 12.7404, 0.00283526/step Wall: 12.7404, 0.00283526/step, 0 hours remaining, 204.281250 MB of memory in use. ENERGY: 4200 311.3841 968.7766 1749.3186 43.4750 -260513.9045 31698.1389 73.2893 0.0000 6534.4571 -219135.0650 57.0670 -225669.5221 -219115.4746 56.9709 -42.7538 3.4080 530706.3354 1.5206 1.6296 TCL: Setting parameter langevintemp to 66 TCL: Setting parameter langevinpistontemp to 66 TCL: Running for 600 steps PRESSURE: 4200 -146.572 18.6686 -26.3439 -21.9891 1.63572 -27.8751 -62.0822 46.0061 13.2365 GPRESSURE: 4200 -80.2017 -4.65499 -42.3744 -22.4914 27.9882 -54.1025 -21.8094 41.1397 62.3556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 4200 311.3841 968.7766 1749.3186 43.4750 -260513.9042 31698.1388 73.2893 0.0000 6534.2365 -219135.2853 57.0651 -225669.5219 -219115.8547 57.0651 -43.9001 3.3807 530706.3354 -43.9001 3.3807 PRESSURE: 4240 -139.52 58.443 107.006 22.4043 -38.3397 93.9646 64.0542 157.765 9.38576 GPRESSURE: 4240 -106.044 82.6255 74.871 -5.65047 -0.231882 77.2393 64.2608 195.801 74.1582 PRESSAVG: 4240 -63.0109 76.9043 14.2007 36.2225 -31.9828 8.50573 -23.9261 89.1607 89.7816 GPRESSAVG: 4240 -62.6207 79.3184 7.50809 28.7522 -29.4596 3.50936 -19.1293 91.2102 87.1363 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4240 CPU: 12.8602, 0.00282758/step Wall: 12.8602, 0.00282758/step, 0.000439846 hours remaining, 204.281250 MB of memory in use. ENERGY: 4240 301.9232 983.6806 1742.2121 46.2800 -260428.0062 31597.9638 70.6768 0.0000 6578.6373 -219106.6325 57.4529 -225685.2697 -219088.6793 57.3186 -56.1581 -10.7059 530757.1513 -1.7374 -1.6480 PRESSURE: 4280 -188.484 28.902 -75.0998 17.6801 -283.805 49.7486 -58.4538 37.3495 -43.2985 GPRESSURE: 4280 -119.59 -24.3735 -76.0735 70.5327 -261.932 29.5992 -99.969 77.549 1.42331 PRESSAVG: 4280 2.50425 99.9572 12.4703 73.32 -74.0647 73.3347 -4.66994 93.1155 54.4964 GPRESSAVG: 4280 3.95234 101.591 16.087 74.8198 -74.1703 74.7651 -6.06443 96.1996 53.85 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4280 CPU: 12.9734, 0.00283042/step Wall: 12.9734, 0.00283042/step, 0.000408838 hours remaining, 204.281250 MB of memory in use. ENERGY: 4280 303.1383 978.4141 1746.4492 42.3026 -260300.5422 31484.1644 73.9109 0.0000 6597.1863 -219074.9763 57.6149 -225672.1626 -219054.5766 57.3843 -171.8623 -126.6998 530936.3171 -5.6880 -5.4560 LDB: ============= START OF LOAD BALANCING ============== 16.6802 LDB: ============== END OF LOAD BALANCING =============== 16.6804 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.682 PRESSURE: 4320 -11.7864 85.8102 -63.065 116.144 -170.952 135.568 8.02479 114.082 -77.0777 GPRESSURE: 4320 34.7877 75.3678 -56.647 117.428 -151.955 166.226 -33.8786 97.696 -14.6932 PRESSAVG: 4320 9.99125 28.0469 -70.2821 38.2635 -134.213 77.6258 -16.6625 56.9917 97.8761 GPRESSAVG: 4320 9.5364 30.5672 -65.8094 38.1706 -132.641 81.0736 -21.4611 54.4842 96.8963 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4320 CPU: 13.0905, 0.00292578/step Wall: 13.0905, 0.00292578/step, 0.000390104 hours remaining, 206.597656 MB of memory in use. ENERGY: 4320 306.3247 969.9058 1748.1406 43.3712 -260396.7440 31571.3638 75.2342 0.0000 6642.0095 -219040.3942 58.0063 -225682.4036 -219019.9607 57.6905 -86.6055 -43.9536 530886.8604 -8.7820 -8.7360 PRESSURE: 4360 -121.456 -63.8642 13.6839 -2.0271 -68.0228 107.358 71.2254 88.9492 24.4679 GPRESSURE: 4360 -85.4936 -92.7451 -20.4902 10.2073 -15.6596 113.459 82.3758 62.2813 69.7561 PRESSAVG: 4360 3.14028 14.2528 -31.508 67.7095 -82.8264 139.118 34.7366 116.237 78.7749 GPRESSAVG: 4360 2.05525 11.4813 -31.8828 69.2744 -83.6287 139.815 36.4476 114.248 79.9612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4360 CPU: 13.2045, 0.0028516/step Wall: 13.2045, 0.0028516/step, 0.000348529 hours remaining, 206.597656 MB of memory in use. ENERGY: 4360 316.9075 973.5440 1740.2195 45.5565 -260474.4208 31689.6882 74.8479 0.0000 6610.8154 -219022.8420 57.7339 -225633.6573 -219001.9200 57.9483 -55.0038 -10.4657 530609.4159 -0.3037 -0.5374 LDB: ============= START OF LOAD BALANCING ============== 16.9683 LDB: Largest compute 4827 load 0.028867 is 25.4% of average load 0.113705 LDB: Average compute 0.001693 is 1.5% of average load 0.113705 LDB: TIME 16.9706 LOAD: AVG 0.113705 MAX 0.15904 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.598 MB LDB: TIME 16.9709 LOAD: AVG 0.113705 MAX 0.15904 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.602 MB LDB: TIME 16.971 LOAD: AVG 0.113705 MAX 0.15904 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16.973 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.9771 PRESSURE: 4400 -67.5439 42.9553 -27.4622 60.8816 -38.0978 133.979 45.4907 157.157 -3.39931 GPRESSURE: 4400 -46.3454 47.4273 -53.7956 76.9225 -5.49772 80.172 49.5342 197.743 69.075 PRESSAVG: 4400 -68.3728 -9.23716 -60.4875 33.9081 -2.27715 150.818 0.320661 156.357 69.2333 GPRESSAVG: 4400 -68.6289 -13.1782 -64.8584 33.2847 -0.714539 147.868 5.04077 155.279 67.6809 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4400 CPU: 13.3285, 0.00309815/step Wall: 13.3285, 0.00309815/step, 0.000344239 hours remaining, 206.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4400 311.3621 974.4905 1744.9191 42.0951 -260437.1858 31681.9402 75.9940 0.0000 6589.7811 -219016.6038 57.5502 -225606.3849 -218996.6454 57.8582 -36.3470 5.7440 530589.0610 -0.4722 -0.5542 PRESSURE: 4440 -93.8751 50.6385 -17.4166 23.4259 -40.392 81.6304 16.392 95.1344 88.4352 GPRESSURE: 4440 -62.1876 79.5567 -5.79177 29.4294 15.7871 96.6789 35.199 49.2199 126.2 PRESSAVG: 4440 -15.1231 44.3601 -70.0019 38.722 -47.7938 123.371 -13.6359 139.655 84.8913 GPRESSAVG: 4440 -13.5148 47.1586 -68.3282 38.5606 -48.7594 124.52 -11.9343 141.164 83.4898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4440 CPU: 13.4414, 0.00282314/step Wall: 13.4414, 0.00282314/step, 0.000282314 hours remaining, 206.781250 MB of memory in use. ENERGY: 4440 307.2265 966.3390 1748.3104 40.2236 -260463.1003 31668.5084 72.9568 0.0000 6663.4096 -218996.1259 58.1932 -225659.5355 -218976.0226 57.9782 -15.2773 26.5999 530442.7103 7.3248 7.0719 PRESSURE: 4480 -35.3315 136.221 51.8482 69.1105 36.6012 93.2997 79.575 116.129 -69.8174 GPRESSURE: 4480 -3.60302 110.529 39.6531 77.4708 80.9647 82.0025 60.4669 104.296 -22.1579 PRESSAVG: 4480 -56.7554 82.2675 48.6681 30.6536 42.112 129.876 76.4782 153.729 2.65852 GPRESSAVG: 4480 -59.9138 83.4607 51.5092 34.3416 42.1402 131.445 73.6307 151.402 6.23615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4480 CPU: 13.5538, 0.00280935/step Wall: 13.5538, 0.00280935/step, 0.00024972 hours remaining, 206.781250 MB of memory in use. ENERGY: 4480 306.2717 977.4942 1745.0560 47.1211 -260428.5880 31622.8936 69.7047 0.0000 6679.7505 -218980.2960 58.3359 -225660.0465 -218961.7065 58.1082 -22.8492 18.4013 530591.4628 -3.9950 -3.8458 PRESSURE: 4520 -134.619 109.44 -17.5629 1.956 -123.577 138.967 -15.2741 98.2751 -59.6769 GPRESSURE: 4520 -105.456 90.009 -12.1428 -1.70866 -64.9907 119.861 -40.7946 119.803 -13.7753 PRESSAVG: 4520 -40.7725 101.982 -30.6494 14.8966 -2.43558 113.682 -13.3243 107.703 45.2057 GPRESSAVG: 4520 -37.8738 101.04 -30.4296 11.7617 -2.88497 110.343 -13.9205 112.469 43.7724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4520 CPU: 13.6666, 0.00282157/step Wall: 13.6666, 0.00282157/step, 0.000219455 hours remaining, 206.781250 MB of memory in use. ENERGY: 4520 317.8772 964.3856 1745.1379 44.3708 -260371.3509 31601.4584 70.0286 0.0000 6667.3507 -218960.7416 58.2276 -225628.0923 -218942.6077 58.3100 -105.9577 -61.4073 530642.4726 0.6659 1.0045 PRESSURE: 4560 -48.566 125.744 -4.02815 37.7824 -38.2587 200.119 -5.7188 166.498 -149.888 GPRESSURE: 4560 7.12642 118.269 -25.8476 30.6293 -10.3038 188.228 8.61011 176.211 -98.3754 PRESSAVG: 4560 -42.0095 110.157 -12.5153 9.60599 24.3611 168.545 -13.8253 119.586 24.7924 GPRESSAVG: 4560 -41.139 108.128 -17.2688 9.80681 24.5548 168.322 -12.8046 116.336 23.2453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4560 CPU: 13.779, 0.00280899/step Wall: 13.779, 0.00280899/step, 0.000187266 hours remaining, 206.781250 MB of memory in use. ENERGY: 4560 316.7654 948.6327 1747.0173 47.0154 -260449.1070 31648.6107 71.4635 0.0000 6722.5297 -218947.0722 58.7095 -225669.6019 -218926.9231 58.3878 -78.9044 -33.8509 530635.9210 2.3814 2.2204 PRESSURE: 4600 -245.516 159.291 31.8418 100.248 -138.843 275.492 24.173 240.146 -18.1632 GPRESSURE: 4600 -197.204 169.114 24.9218 109.406 -106.166 289.395 56.4213 220.545 31.6202 PRESSAVG: 4600 -67.0224 104.518 -20.4832 27.4374 41.8678 219.649 -23.8486 181.896 46.697 GPRESSAVG: 4600 -71.3773 109.205 -20.856 25.224 42.4283 216.978 -17.6905 181.708 49.9428 TIMING: 4600 CPU: 13.8929, 0.00284901/step Wall: 13.8929, 0.00284901/step, 0.000158278 hours remaining, 206.781250 MB of memory in use. ENERGY: 4600 305.0317 960.9132 1749.1121 43.0491 -260379.7337 31601.7189 73.3453 0.0000 6709.7353 -218936.8282 58.5978 -225646.5635 -218915.0187 58.5825 -134.1741 -90.5833 530904.8805 7.1808 6.9979 PRESSURE: 4640 -34.9891 81.3385 17.5304 64.619 -165.534 156.119 -43.491 208.872 -47.1813 GPRESSURE: 4640 5.93329 80.5018 41.061 74.3034 -108.114 105.238 -54.7934 200.81 -11.4383 PRESSAVG: 4640 -43.2756 102.778 2.79959 66.6337 -85.1347 190.567 -23.781 195.2 118.674 GPRESSAVG: 4640 -38.638 98.7041 3.907 69.5807 -87.0766 195.78 -30.1674 193.937 115.995 TIMING: 4640 CPU: 14.0066, 0.00284087/step Wall: 14.0066, 0.00284087/step, 0.000126261 hours remaining, 206.781250 MB of memory in use. ENERGY: 4640 312.9883 955.3538 1742.1601 45.3381 -260358.2263 31610.4367 79.3767 0.0000 6710.9776 -218901.5953 58.6086 -225612.5728 -218879.8848 58.6697 -82.5681 -37.8729 530529.0494 -3.2455 -3.2398 PRESSURE: 4680 -14.8942 -16.8388 56.0999 4.53007 -94.9465 21.3541 -6.8367 162.992 31.8673 GPRESSURE: 4680 32.4216 22.3813 46.9016 -14.8711 -55.3061 -1.43108 -52.2514 193.231 86.1763 PRESSAVG: 4680 16.9734 44.3183 48.1467 46.1376 -66.7068 103.844 -21.123 215.99 40.4367 GPRESSAVG: 4680 15.6064 47.1571 50.9306 43.671 -66.2082 96.5401 -23.1464 218.695 41.6441 TIMING: 4680 CPU: 14.1208, 0.00285582/step Wall: 14.1208, 0.00285582/step, 9.5194e-05 hours remaining, 206.781250 MB of memory in use. ENERGY: 4680 307.8889 978.4175 1746.2420 46.6182 -260380.4337 31625.6224 78.1100 0.0000 6719.8227 -218877.7121 58.6859 -225597.5348 -218854.3986 58.7149 -25.9911 21.0973 530118.2210 -3.0989 -2.9859 PRESSURE: 4720 -20.6889 -23.0745 55.422 6.86926 -130.72 42.8522 -17.5003 157.001 97.6918 GPRESSURE: 4720 8.89691 -11.2411 47.835 15.2668 -68.8854 15.2257 0.624642 160.551 138.353 PRESSAVG: 4720 -16.1582 24.9739 41.1667 51.6284 -123.153 -24.2924 -29.1483 111.011 156.429 GPRESSAVG: 4720 -13.2701 25.3785 42.7464 50.1095 -124.2 -20.8164 -32.4058 110.895 155.092 TIMING: 4720 CPU: 14.2346, 0.00284381/step Wall: 14.2346, 0.00284381/step, 6.31958e-05 hours remaining, 206.781250 MB of memory in use. ENERGY: 4720 312.0665 961.4372 1744.5940 48.8925 -260249.2091 31504.7396 73.6130 0.0000 6735.4469 -218868.4193 58.8223 -225603.8663 -218848.1203 58.8305 -17.9057 26.1216 530032.2981 5.7060 5.8739 PRESSURE: 4760 -78.4156 -16.9104 69.6362 -2.94217 -2.80553 38.1073 16.0093 95.3108 19.0228 GPRESSURE: 4760 -44.9593 -10.0695 57.7569 -1.21044 34.5765 106.973 36.1487 56.8365 78.4465 PRESSAVG: 4760 -35.6178 -18.014 68.1684 9.21607 -57.9006 33.5568 7.12722 115.047 110.73 GPRESSAVG: 4760 -39.0796 -19.2856 62.7687 13.2026 -56.3025 36.1466 9.8937 113.539 112.624 TIMING: 4760 CPU: 14.3471, 0.00281262/step Wall: 14.3471, 0.00281262/step, 3.12514e-05 hours remaining, 206.781250 MB of memory in use. ENERGY: 4760 306.1666 974.3741 1744.6074 45.8379 -260270.5088 31517.7012 75.5985 0.0000 6772.8397 -218833.3833 59.1489 -225606.2231 -218814.2206 59.0990 -20.7328 22.6879 529814.2147 5.7372 5.7474 PRESSURE: 4800 -79.0548 46.9804 35.2276 45.4598 -241.154 97.8523 18.6714 113.873 1.80229 GPRESSURE: 4800 -40.5901 46.4087 38.123 41.7374 -176.431 131.373 44.5629 65.9859 27.2774 PRESSAVG: 4800 -67.1296 45.7597 56.4865 52.8544 0.0146542 20.6903 22.5931 62.9176 55.3895 GPRESSAVG: 4800 -67.9479 48.0021 55.1757 49.9523 1.88393 16.3029 26.203 64.994 55.6032 TIMING: 4800 CPU: 14.46, 0.00282458/step Wall: 14.46, 0.00282458/step, 0 hours remaining, 206.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800 307.9822 974.5292 1745.9159 44.2599 -260201.3055 31476.8342 70.7440 0.0000 6761.4357 -218819.6044 59.0493 -225581.0401 -218798.3972 59.1526 -106.1354 -63.2478 529945.5325 -3.9085 -3.4869 TCL: Setting parameter langevintemp to 67 TCL: Setting parameter langevinpistontemp to 67 TCL: Running for 600 steps PRESSURE: 4800 -80.534 46.2031 33.4917 44.6825 -241.378 98.3668 16.9356 114.387 0.512174 GPRESSURE: 4800 -40.6016 46.4204 38.3232 41.7491 -176.513 131.489 44.7633 66.101 27.393 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 307.9822 974.5292 1745.9159 44.2599 -260201.3052 31476.8342 70.7440 0.0000 6761.2134 -218819.8264 59.0474 -225581.0397 -218798.9027 59.0474 -107.1333 -63.2406 529945.5325 -107.1333 -63.2406 PRESSURE: 4840 -124.871 183.097 -5.59545 144.67 -155.457 144.024 -21.5508 137.532 8.22089 GPRESSURE: 4840 -97.2984 201.09 -26.1849 124.326 -100.19 133.743 -51.35 162.289 53.7447 PRESSAVG: 4840 -11.5631 142.417 7.98613 122.575 -77.2485 123.344 -6.07854 121.11 93.902 GPRESSAVG: 4840 -10.8897 134.701 14.4089 126.412 -76.6292 126.909 -10.8964 118.175 92.2665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4840 CPU: 14.581, 0.00285588/step Wall: 14.581, 0.00285588/step, 0.000444248 hours remaining, 206.781250 MB of memory in use. ENERGY: 4840 317.6044 970.5041 1746.1082 47.7300 -260335.6354 31587.1019 72.0678 0.0000 6820.1684 -218774.3506 59.5622 -225594.5190 -218753.9131 59.2511 -90.7024 -47.9147 530159.1499 1.6968 1.5825 PRESSURE: 4880 -134.236 125.343 -83.6093 63.3549 -86.5149 117.804 -93.1165 105.794 -99.9435 GPRESSURE: 4880 -65.8488 123.064 -112.739 35.6472 -47.4848 112.855 -42.7671 68.8827 -84.2412 PRESSAVG: 4880 -66.5962 118.944 -29.9985 69.6308 -8.40329 117.459 -51.0805 109.745 109.401 GPRESSAVG: 4880 -67.1249 127.317 -34.4389 62.9252 -9.3157 118.532 -46.5414 105.627 110.907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4880 CPU: 14.6936, 0.00281429/step Wall: 14.6936, 0.00281429/step, 0.000406509 hours remaining, 206.781250 MB of memory in use. ENERGY: 4880 304.1836 962.1948 1755.0651 43.8791 -260155.8396 31448.0956 74.7155 0.0000 6822.9276 -218744.7783 59.5863 -225567.7059 -218723.1029 59.4990 -106.8982 -65.8583 530656.4841 11.4672 11.4888 PRESSURE: 4920 85.6573 147.602 10.7755 124.293 52.228 192.685 52.7712 150.355 89.5746 GPRESSURE: 4920 156.354 183.629 4.22445 124.158 86.7998 189.782 40.2785 145.224 108.39 PRESSAVG: 4920 7.34808 143.138 -63.2092 98.9667 -44.8535 127.453 -46.3051 103.324 41.7508 GPRESSAVG: 4920 11.382 137.668 -60.2059 103.636 -46.4721 124.835 -48.8648 109.813 39.0197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4920 CPU: 14.8067, 0.00282834/step Wall: 14.8067, 0.00282834/step, 0.000377112 hours remaining, 206.781250 MB of memory in use. ENERGY: 4920 313.5217 977.3775 1743.7464 45.3067 -260487.8926 31783.4640 72.7653 0.0000 6852.3622 -218699.3488 59.8434 -225551.7110 -218679.1093 59.7766 75.8200 117.1816 530486.6583 1.4151 1.3099 PRESSURE: 4960 -0.833723 -0.521094 72.7176 13.5332 -92.6348 139.916 89.7645 107.023 122.752 GPRESSURE: 4960 67.4647 -25.9479 82.8248 39.8682 -61.0081 141.207 77.8257 68.9334 156.114 PRESSAVG: 4960 -10.6896 60.7216 16.2305 57.6777 -27.2787 115.828 49.5 76.5932 61.9398 GPRESSAVG: 4960 -11.8389 59.2107 14.4269 59.9122 -27.6288 124.931 53.1882 69.3637 63.2648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4960 CPU: 14.9209, 0.00285351/step Wall: 14.9209, 0.0028535/step, 0.000348762 hours remaining, 206.781250 MB of memory in use. ENERGY: 4960 325.6108 972.7024 1747.7128 47.4922 -260524.3286 31767.2022 73.0128 0.0000 6887.0689 -218703.5264 60.1465 -225590.5954 -218680.6834 59.8570 9.7613 54.1900 530246.7324 7.9905 7.9324 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 0.048 seconds, 206.781 MB of memory in use PRESSURE: 5000 -161.269 49.4084 -44.2726 85.6115 -16.621 120.958 -15.3001 46.345 75.4959 GPRESSURE: 5000 -112.651 0.715835 -16.9839 91.7741 17.7603 106.744 -42.5491 38.8354 125.569 PRESSAVG: 5000 -12.1263 13.3657 -34.0053 37.6252 -50.6481 151.116 -13.5876 89.5185 60.1578 GPRESSAVG: 5000 -11.9541 16.9201 -27.112 32.3121 -50.0673 141.056 -19.4993 93.9262 60.0124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5000 CPU: 15.085, 0.00410259/step Wall: 15.085, 0.00410259/step, 0.000455844 hours remaining, 206.781250 MB of memory in use. ENERGY: 5000 320.2926 979.4214 1750.3940 46.6059 -260334.5272 31639.9676 74.4518 0.0000 6830.5651 -218692.8288 59.6530 -225523.3938 -218672.2771 59.8727 -34.1312 10.2262 530146.6925 -0.8722 -0.6697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.021 seconds, 206.781 MB of memory in use PRESSURE: 5040 -7.43914 -30.0181 79.3611 22.4669 -129.924 132.365 119.293 107.502 -32.1938 GPRESSURE: 5040 42.8451 9.13365 55.5271 18.0411 -103.971 122.788 124.559 118.158 22.0572 PRESSAVG: 5040 -51.0747 -10.9964 31.6713 33.3437 -18.7032 131.853 60.5639 83.9648 83.7922 GPRESSAVG: 5040 -52.4068 -11.6274 25.8908 36.367 -19.1388 133.401 61.8868 85.2638 85.4133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5040 CPU: 15.2325, 0.0036878/step Wall: 15.2325, 0.0036878/step, 0.00036878 hours remaining, 206.781250 MB of memory in use. ENERGY: 5040 314.2256 971.6801 1750.3452 45.7763 -260180.6047 31478.7593 75.9870 0.0000 6881.8393 -218661.9918 60.1008 -225543.8312 -218639.6719 59.9834 -56.5191 -13.0230 529883.2957 4.6714 4.6226 PRESSURE: 5080 -168.848 61.9894 -79.1544 84.5225 -94.2737 38.5939 -45.4218 91.7999 -52.0376 GPRESSURE: 5080 -128.668 39.4132 -69.8 118.978 -56.3172 -3.29123 -56.4887 63.7385 -2.07687 PRESSAVG: 5080 -25.6062 27.213 -63.3932 67.0418 -13.1735 71.5948 -21.7707 81.1817 45.813 GPRESSAVG: 5080 -27.6975 27.5137 -62.7594 66.9847 -10.4323 72.3514 -21.4148 80.7866 44.5979 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5080 CPU: 15.3464, 0.00284684/step Wall: 15.3464, 0.00284684/step, 0.000253053 hours remaining, 206.781250 MB of memory in use. ENERGY: 5080 320.7074 982.8665 1751.6458 50.3921 -260353.1790 31608.5231 72.1341 0.0000 6933.0339 -218633.8761 60.5479 -225566.9100 -218611.1695 60.1843 -105.0531 -62.3541 530389.8356 2.3444 2.1561 PRESSURE: 5120 -19.0795 -26.7897 -27.5015 -10.457 -74.9033 -22.3249 -8.62728 105.565 -5.90307 GPRESSURE: 5120 26.8675 -55.0839 -25.8468 34.0282 -56.0333 -11.8654 0.604375 102.216 53.625 PRESSAVG: 5120 10.6815 15.0017 -28.1053 30.8743 -94.7862 29.0171 -3.17339 125.645 92.5127 GPRESSAVG: 5120 10.5471 13.9405 -26.9104 33.7631 -96.6992 29.5284 -3.11639 128.017 94.8476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5120 CPU: 15.4596, 0.00283136/step Wall: 15.4596, 0.00283136/step, 0.000220217 hours remaining, 206.781250 MB of memory in use. ENERGY: 5120 306.4306 994.2812 1749.2101 43.8797 -260320.4177 31629.8702 71.0509 0.0000 6910.0018 -218615.6932 60.3468 -225525.6950 -218594.8811 60.3062 -33.2953 8.1531 530425.8858 2.8027 2.8985 PRESSURE: 5160 -69.0393 73.4077 -162.836 78.4856 -70.8117 -13.7406 -126.92 98.0446 62.3915 GPRESSURE: 5160 -66.175 81.2983 -190.268 61.352 -9.48463 -84.7039 -98.2605 136.23 124.381 PRESSAVG: 5160 -44.3942 -1.26057 -59.161 15.4543 -18.7124 5.50034 -28.5106 126.834 27.004 GPRESSAVG: 5160 -40.5391 -3.28468 -60.9514 14.6418 -22.1342 3.49318 -27.6942 127.092 26.7308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5160 CPU: 15.5731, 0.0028368/step Wall: 15.5731, 0.0028368/step, 0.00018912 hours remaining, 206.781250 MB of memory in use. ENERGY: 5160 320.0588 983.0881 1747.5509 47.2571 -260285.8393 31621.2961 68.8177 0.0000 6910.4319 -218587.3387 60.3505 -225497.7707 -218566.3274 60.4243 -25.8198 16.2404 530094.1237 -12.0342 -11.9808 PRESSURE: 5200 133.256 44.6051 -55.6 9.22012 -48.2595 -20.1152 -28.0102 53.9185 226.228 GPRESSURE: 5200 179.91 52.1538 -81.2386 11.5584 -6.85297 2.12037 -27.7933 31.4458 273.872 PRESSAVG: 5200 -2.08424 92.3564 -50.6765 69.3454 -85.7627 44.8774 -23.0802 142.154 109.399 GPRESSAVG: 5200 -3.15387 96.2253 -52.7878 68.9376 -83.2293 44.4058 -24.2699 138.08 107.39 TIMING: 5200 CPU: 15.6873, 0.00285631/step Wall: 15.6873, 0.00285631/step, 0.000158684 hours remaining, 206.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5200 322.0138 967.8211 1742.2822 49.8789 -260381.3795 31728.5371 71.2083 0.0000 6938.4053 -218561.2329 60.5948 -225499.6382 -218539.6459 60.4135 103.7414 148.9766 529887.2971 7.1839 7.0024 PRESSURE: 5240 -51.4774 207.941 -46.909 160.526 88.2049 60.6834 -4.20602 82.8975 90.7205 GPRESSURE: 5240 -26.0313 213.751 -65.9442 130.483 150.524 65.3098 41.7315 94.575 132.551 PRESSAVG: 5240 -19.3094 112.956 -75.0607 70.4419 -75.3606 69.1631 -36.6977 112.482 101.256 GPRESSAVG: 5240 -21.5924 110.707 -72.9525 70.5429 -73.287 73.571 -33.6125 113.597 101.259 TIMING: 5240 CPU: 15.8012, 0.00284614/step Wall: 15.8012, 0.00284614/step, 0.000126495 hours remaining, 206.781250 MB of memory in use. ENERGY: 5240 319.2824 966.3266 1739.9693 43.9519 -260281.9952 31620.6771 74.0772 0.0000 6966.2401 -218551.4706 60.8379 -225517.7106 -218529.0037 60.6679 42.4827 85.6813 529950.1108 2.1953 2.1266 PRESSURE: 5280 -139.305 74.1411 -81.9825 52.3255 -221.973 194.989 -3.76198 122.894 -7.1191 GPRESSURE: 5280 -84.3805 100.236 -116.957 40.5774 -203.035 190.018 40.9876 126.368 49.6689 PRESSAVG: 5280 -50.2987 134.445 -65.0642 98.8855 -16.3514 107.294 -18.2829 88.407 41.1805 GPRESSAVG: 5280 -52.9939 133.374 -62.753 100.199 -15.5971 109.2 -21.8898 85.9034 42.8671 TIMING: 5280 CPU: 15.9151, 0.00284683/step Wall: 15.9151, 0.00284683/step, 9.48942e-05 hours remaining, 206.781250 MB of memory in use. ENERGY: 5280 315.5478 974.0236 1755.8543 49.3512 -260102.0836 31452.9458 72.5778 0.0000 6948.5185 -218533.2646 60.6831 -225481.7831 -218510.9517 60.8604 -122.7989 -79.2487 530634.1280 -8.4899 -8.5746 PRESSURE: 5320 -185.093 18.3837 -113.418 16.4221 -173.295 76.7194 -18.7741 -8.84798 -113.356 GPRESSURE: 5320 -161.139 30.5011 -161.408 39.7244 -116.125 85.6063 -6.02346 -1.01369 -69.7651 PRESSAVG: 5320 -92.7116 79.2317 -96.3297 66.1405 -73.3968 142.527 -1.34052 53.7541 137.636 GPRESSAVG: 5320 -90.5971 82.6534 -100.799 61.2553 -73.9788 135.924 1.98866 59.471 136.161 TIMING: 5320 CPU: 16.0288, 0.00284341/step Wall: 16.0288, 0.00284341/step, 6.3187e-05 hours remaining, 206.781250 MB of memory in use. ENERGY: 5320 313.4624 985.4043 1743.3313 45.6298 -260091.5434 31447.5290 72.2283 0.0000 6973.6244 -218510.3339 60.9024 -225483.9583 -218488.7392 60.7175 -157.2479 -115.6764 530497.2206 -9.4907 -9.4715 PRESSURE: 5360 -202.66 69.6773 -112.627 102.894 -129.572 165.561 -33.8859 115.564 -140.129 GPRESSURE: 5360 -142.705 68.4469 -64.073 115.589 -123.675 168.88 -45.264 123.912 -67.0802 PRESSAVG: 5360 -7.22361 9.30196 -81.2763 28.4568 -22.9378 128.665 9.48655 55.9133 33.3526 GPRESSAVG: 5360 -5.74536 11.5509 -74.1681 27.6004 -24.2572 129.567 3.32818 55.9058 33.0638 TIMING: 5360 CPU: 16.1416, 0.0028211/step Wall: 16.1416, 0.0028211/step, 3.13455e-05 hours remaining, 206.781250 MB of memory in use. ENERGY: 5360 318.4466 980.9416 1736.7171 45.9491 -260112.2205 31462.7772 74.6145 0.0000 7007.4162 -218485.3581 61.1975 -225492.7743 -218463.1533 60.9427 -157.4539 -111.1536 530307.5642 1.0637 1.0204 PRESSURE: 5400 11.6889 67.2645 -27.0482 72.5228 -164.689 152.802 22.1481 91.4944 -12.7346 GPRESSURE: 5400 37.3805 78.932 -40.6053 88.507 -110.024 190.569 46.1357 76.5979 35.9973 PRESSAVG: 5400 -74.9466 50.5005 -49.1988 72.1791 -22.1252 140.773 19.6369 84.8563 98.4341 GPRESSAVG: 5400 -74.4891 49.12 -57.4294 71.284 -23.3037 142.606 27.5181 80.5403 98.3843 TIMING: 5400 CPU: 16.2556, 0.00284775/step Wall: 16.2556, 0.00284775/step, 0 hours remaining, 206.781250 MB of memory in use. ENERGY: 5400 317.3712 980.3596 1747.1597 46.4173 -260116.8964 31489.8402 74.3782 0.0000 6995.2996 -218466.0708 61.0917 -225461.3704 -218443.4548 61.0896 -55.2449 -12.2154 530167.3531 0.4541 0.1972 TCL: Setting parameter langevintemp to 68 TCL: Setting parameter langevinpistontemp to 68 TCL: Running for 600 steps PRESSURE: 5400 12.1551 66.8895 -30.3659 72.1479 -166.187 151.09 18.8302 89.7826 -10.4679 GPRESSURE: 5400 37.4931 78.8253 -40.7137 88.4003 -110.223 190.484 46.0271 76.5126 36.0682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 5400 317.3712 980.3596 1747.1597 46.4173 -260116.8964 31489.8402 74.3782 0.0000 6995.0725 -218466.2979 61.0897 -225461.3703 -218443.9343 61.0897 -54.8332 -12.2206 530167.3531 -54.8332 -12.2206 PRESSURE: 5440 -88.3778 118.857 -11.0396 77.8627 35.1375 106.444 -1.65547 63.8903 207.359 GPRESSURE: 5440 -33.1747 144.533 -12.6756 69.6876 75.1096 111.829 53.8995 65.926 239.229 PRESSAVG: 5440 -57.3591 86.0303 -12.1816 67.9745 -28.5 148.273 12.603 103.896 87.0602 GPRESSAVG: 5440 -57.2842 86.9587 -3.58111 68.8545 -27.2363 147.757 4.29735 103.698 86.3518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5440 CPU: 16.3755, 0.00283246/step Wall: 16.3754, 0.00283246/step, 0.000440605 hours remaining, 206.781250 MB of memory in use. ENERGY: 5440 312.3202 984.4443 1746.8146 47.0284 -260295.4458 31661.2225 76.0849 0.0000 7024.3333 -218443.1977 61.3452 -225467.5310 -218421.4152 61.2551 51.3728 93.7212 530290.3060 0.4004 0.6104 PRESSURE: 5480 -36.9305 103.308 -16.0903 72.1483 -80.0541 41.2605 -20.1609 46.7571 122.55 GPRESSURE: 5480 -22.5148 85.8148 -38.2706 22.0594 -28.88 55.2082 0.105471 88.1465 187.298 PRESSAVG: 5480 -26.5763 169.269 11.2813 129.7 -33.6772 109.107 5.99743 80.2382 88.0442 GPRESSAVG: 5480 -28.3471 161.248 5.04048 133.421 -34.234 108.476 11.2871 84.2264 91.0774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5480 CPU: 16.489, 0.00283907/step Wall: 16.489, 0.00283908/step, 0.000410089 hours remaining, 206.781250 MB of memory in use. ENERGY: 5480 317.2925 968.4421 1736.2671 44.4993 -260270.8760 31661.5559 74.8571 0.0000 7053.4865 -218414.4756 61.5999 -225467.9620 -218390.5060 61.3014 1.8552 45.3011 530368.2135 9.2636 9.4988 PRESSURE: 5520 13.4463 83.7653 -86.9746 50.8386 -165.767 26.8916 -74.0674 79.9673 -10.1525 GPRESSURE: 5520 92.8994 91.8808 -132.241 58.748 -139.47 59.7733 -34.1457 37.1778 16.7586 PRESSAVG: 5520 -3.87277 100.006 -26.8179 62.3993 -71.1462 81.7965 -20.9224 111.025 93.5436 GPRESSAVG: 5520 -2.34031 106.64 -30.8345 58.3414 -70.9753 80.2719 -19.3454 112.951 92.3924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5520 CPU: 16.6031, 0.00285194/step Wall: 16.6031, 0.00285194/step, 0.000380259 hours remaining, 206.781250 MB of memory in use. ENERGY: 5520 324.7634 960.6728 1740.8862 46.5142 -260180.3659 31587.4109 72.6859 0.0000 7053.0571 -218394.3755 61.5961 -225447.4325 -218374.2345 61.5377 -54.1579 -9.9374 530440.7854 6.1749 6.3590 PRESSURE: 5560 -228.678 98.9824 48.0337 85.4573 -215.083 60.992 51.6047 150.01 -100.105 GPRESSURE: 5560 -197.814 61.1621 90.3646 73.6689 -178.037 32.9135 -9.3966 181.925 -32.6874 PRESSAVG: 5560 -59.0782 95.8103 -20.2204 67.6367 -4.63722 -0.596281 -8.03732 74.8194 54.0518 GPRESSAVG: 5560 -62.21 94.8875 -14.5593 70.5036 -3.11086 -2.78827 -8.45774 73.6494 56.0184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5560 CPU: 16.7166, 0.00283764/step Wall: 16.7166, 0.00283764/step, 0.000346823 hours remaining, 206.781250 MB of memory in use. ENERGY: 5560 319.0556 989.1846 1743.9281 43.9903 -260031.6381 31426.3019 71.4819 0.0000 7062.9222 -218374.7735 61.6823 -225437.6957 -218351.6941 61.6657 -181.2885 -136.1794 530560.6597 -3.2212 -3.1008 PRESSURE: 5600 -194.928 -59.1127 -23.1916 -58.0135 -152.389 27.6662 -51.3728 138.427 3.56585 GPRESSURE: 5600 -141.67 -64.8835 -30.0905 -69.0187 -101.844 36.9191 -35.8567 138.554 27.0962 PRESSAVG: 5600 -70.094 26.6153 -11.3919 33.2565 2.97928 32.0516 -28.9549 130.104 78.6661 GPRESSAVG: 5600 -66.8688 23.2493 -13.0261 35.1435 2.92037 38.6752 -28.5207 126.65 75.0763 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5600 CPU: 16.8302, 0.002839/step Wall: 16.8302, 0.002839/step, 0.000315444 hours remaining, 206.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5600 319.0802 1007.8594 1738.5630 47.3451 -260076.6657 31452.6081 74.1545 0.0000 7092.3307 -218344.7247 61.9391 -225437.0554 -218323.9155 61.6865 -114.5835 -72.1392 530365.1848 3.8504 3.7093 PRESSURE: 5640 -190.546 150.156 39.4924 108.04 -151.541 30.6868 -3.8698 106.266 -48.0424 GPRESSURE: 5640 -165.296 136.589 69.7043 118.46 -120.598 62.517 -32.1478 92.6682 26.88 PRESSAVG: 5640 -31.809 94.9218 41.4581 68.3141 -42.6655 52.5719 12.382 145.747 97.3912 GPRESSAVG: 5640 -32.6831 100.952 42.7349 64.504 -44.2474 50.5878 9.51532 147.059 99.8702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5640 CPU: 16.9438, 0.00284168/step Wall: 16.9438, 0.00284168/step, 0.000284168 hours remaining, 206.781250 MB of memory in use. ENERGY: 5640 325.1054 978.9444 1744.0085 46.1596 -259961.5038 31378.2268 74.1169 0.0000 7088.0307 -218326.9114 61.9015 -225414.9421 -218303.5922 61.9490 -130.0431 -86.3378 530339.6134 7.6389 7.6466 PRESSURE: 5680 -248.824 57.3961 29.4924 20.6095 -209.418 22.1153 -7.15158 78.6774 37.7617 GPRESSURE: 5680 -194.682 69.6435 22.1594 29.4642 -159.194 29.2172 18.2055 56.8947 64.9762 PRESSAVG: 5680 -86.4641 99.8717 73.9615 60.1067 -32.9536 24.565 28.5231 92.7632 107.346 GPRESSAVG: 5680 -87.789 103.159 68.5861 58.8175 -33.4092 27.0516 31.0185 90.6859 109.117 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5680 CPU: 17.0581, 0.00285723/step Wall: 17.0581, 0.00285724/step, 0.000253977 hours remaining, 206.781250 MB of memory in use. ENERGY: 5680 332.8026 971.5843 1742.8230 42.4887 -259994.6276 31424.0308 71.4510 0.0000 7095.2893 -218314.1579 61.9649 -225409.4472 -218290.4762 61.8871 -140.1599 -96.2999 530226.2490 -4.0240 -4.0270 PRESSURE: 5720 -107.783 142.375 96.4839 124.44 -116.531 67.2088 83.4053 44.9965 86.9602 GPRESSURE: 5720 -58.8119 127.198 101.259 100.694 -88.7093 94.7198 82.4181 31.4169 141.406 PRESSAVG: 5720 -38.3304 75.7323 41.1983 44.7909 -95.8177 26.0286 16.6982 41.9627 107.866 GPRESSAVG: 5720 -36.7425 71.3748 44.3617 44.2797 -96.5771 17.1342 17.3467 46.5628 106.714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5720 CPU: 17.1706, 0.00281308/step Wall: 17.1706, 0.00281308/step, 0.000218795 hours remaining, 206.781250 MB of memory in use. ENERGY: 5720 327.6219 994.0610 1746.1535 43.7196 -260238.0447 31640.3077 70.6825 0.0000 7135.2826 -218280.2159 62.3142 -225415.4985 -218257.1195 62.0486 -45.7844 -2.0384 529834.0314 -8.7606 -8.8684 PRESSURE: 5760 -61.091 64.2853 4.79777 67.2166 19.7939 79.8319 29.835 48.5349 49.3556 GPRESSURE: 5760 -0.697437 75.321 43.9739 22.5349 57.9404 83.7577 22.5059 55.7892 82.3057 PRESSAVG: 5760 -118.843 77.2441 10.1227 73.3376 4.31145 96.4717 12.9875 64.4649 117.808 GPRESSAVG: 5760 -120.349 74.8543 13.1137 78.5574 6.56404 102.774 9.47998 66.0343 117.118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5760 CPU: 17.2847, 0.00285099/step Wall: 17.2847, 0.00285099/step, 0.000190066 hours remaining, 206.781250 MB of memory in use. ENERGY: 5760 320.2340 975.7838 1755.5202 48.1556 -260175.7307 31621.9092 73.2819 0.0000 7119.1175 -218261.7285 62.1730 -225380.8460 -218238.0384 62.3567 2.6861 46.5162 530122.8600 1.0922 1.1111 PRESSURE: 5800 -75.4592 138.539 -25.7853 136.359 -159.105 31.2027 16.5042 24.8161 6.5491 GPRESSURE: 5800 -61.7649 155.106 -27.2599 97.8367 -94.8004 31.7054 6.8361 0.0760783 63.3305 PRESSAVG: 5800 -36.0727 85.5644 -46.9333 84.7033 -70.6508 72.6082 -9.83404 46.5044 104.892 GPRESSAVG: 5800 -35.4261 88.8082 -46.6641 82.7815 -71.4815 70.9182 -7.77 42.0214 105.384 TIMING: 5800 CPU: 17.3983, 0.00283966/step Wall: 17.3983, 0.00283967/step, 0.000157759 hours remaining, 206.781250 MB of memory in use. ENERGY: 5800 309.8405 1009.7110 1737.3799 49.5062 -259939.4032 31420.6041 71.8200 0.0000 7123.9351 -218216.6063 62.2151 -225340.5414 -218195.7720 62.3386 -76.0050 -31.0783 530244.1321 -0.6105 -0.5079 PRESSURE: 5840 -90.6843 20.9655 -17.3207 21.6317 62.2677 128.027 30.8768 169.942 156.512 GPRESSURE: 5840 -16.4045 36.0511 -9.54198 29.3461 100.641 150.971 5.07637 149.839 180.147 PRESSAVG: 5840 -123.592 45.2711 -13.1512 45.661 1.96267 91.4633 36.3083 113.695 105.756 GPRESSAVG: 5840 -124.043 47.6393 -13.559 42.0419 2.67001 90.1221 31.6292 117.099 105.283 TIMING: 5840 CPU: 17.5126, 0.00285753/step Wall: 17.5126, 0.00285753/step, 0.000127001 hours remaining, 206.781250 MB of memory in use. ENERGY: 5840 315.9198 999.5582 1747.3607 50.4667 -260072.8914 31547.9201 71.9050 0.0000 7146.2881 -218193.4728 62.4103 -225339.7609 -218170.9986 62.6519 42.6984 88.1279 529854.2077 -5.2909 -5.3630 PRESSURE: 5880 -54.9575 121.785 21.9582 87.4553 -139.133 -17.1855 61.8942 72.2188 186.232 GPRESSURE: 5880 -14.1374 144.218 -20.4843 85.8254 -106.886 -49.0241 85.3724 106.023 246.222 PRESSAVG: 5880 -61.081 65.328 -24.0577 47.9 -62.1391 77.9626 17.5542 148.341 122.192 GPRESSAVG: 5880 -60.1873 62.0066 -24.2938 52.1873 -60.1067 82.3065 20.3745 144.089 119.141 TIMING: 5880 CPU: 17.6261, 0.00283937/step Wall: 17.6261, 0.00283937/step, 9.46457e-05 hours remaining, 206.781250 MB of memory in use. ENERGY: 5880 330.8756 978.1706 1738.5555 40.6866 -260045.1709 31517.9054 73.7503 0.0000 7175.4500 -218189.7770 62.6650 -225365.2269 -218166.7465 62.6317 -2.6194 41.7330 529951.5525 -0.3429 -0.3842 PRESSURE: 5920 -61.4074 125.163 -28.8155 99.5312 -42.7324 1.98902 -22.1478 91.1481 121.194 GPRESSURE: 5920 -25.5628 125.718 -36.3686 85.9314 18.6363 -8.37512 -23.7533 97.8634 156.111 PRESSAVG: 5920 -17.0702 106.472 1.90643 75.1052 -48.2663 79.7163 27.428 177.793 58.6741 GPRESSAVG: 5920 -16.7286 105.681 0.514312 74.0203 -49.4608 78.6071 26.1798 179.368 59.5564 TIMING: 5920 CPU: 17.7397, 0.0028381/step Wall: 17.7397, 0.00283809/step, 6.30688e-05 hours remaining, 206.781250 MB of memory in use. ENERGY: 5920 321.9294 988.1296 1747.4872 47.4410 -260179.8120 31638.7718 74.3581 0.0000 7174.1061 -218187.5887 62.6533 -225361.6949 -218164.9751 62.8222 5.6846 49.7282 529705.3215 -2.2208 -2.2110 PRESSURE: 5960 -123.857 147.405 94.4513 130.022 -61.2529 7.48557 62.6861 65.7152 59.4135 GPRESSURE: 5960 -91.375 140.022 77.0854 124.139 -4.32035 14.7482 107.019 35.054 101.448 PRESSAVG: 5960 -73.7063 128.621 28.7275 109.826 -62.7084 -1.93688 17.8053 75.1614 147.468 GPRESSAVG: 5960 -74.6456 130.602 29.1776 113.297 -63.7818 -4.71127 19.6094 75.2267 149.171 TIMING: 5960 CPU: 17.8534, 0.00284308/step Wall: 17.8534, 0.00284308/step, 3.15898e-05 hours remaining, 206.781250 MB of memory in use. ENERGY: 5960 326.6017 972.8599 1749.4232 44.6431 -260055.6740 31505.0677 79.4783 0.0000 7223.9596 -218153.6405 63.0886 -225377.6001 -218131.5876 62.7824 -41.8986 1.9177 529881.2617 3.6845 3.5812 PRESSURE: 6000 -108.54 63.947 -35.8506 28.724 -106.452 38.5299 -84.9778 34.5667 31.7762 GPRESSURE: 6000 -45.2563 49.2792 -51.1715 63.2609 -74.0627 28.1959 -84.7962 99.7991 70.4217 PRESSAVG: 6000 -42.1014 110.617 -15.2891 85.3243 -17.435 47.9193 -58.7661 73.1647 49.8331 GPRESSAVG: 6000 -41.785 108.713 -11.9079 81.8404 -16.2064 48.9825 -61.5212 74.7122 49.0222 TIMING: 6000 CPU: 17.9685, 0.00287774/step Wall: 17.9685, 0.00287774/step, 0 hours remaining, 206.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 309.6157 996.6105 1753.5836 45.7778 -259935.7169 31401.9639 77.6833 0.0000 7207.5222 -218142.9599 62.9451 -225350.4821 -218120.0376 62.9082 -61.0718 -16.2991 530052.2483 -3.2344 -2.9897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES The last position output (seq=6000) takes 0.010 seconds, 206.781 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 69 TCL: Setting parameter langevinpistontemp to 69 TCL: Running for 600 steps PRESSURE: 6000 -107.162 63.5938 -35.5101 28.3707 -107.66 40.2462 -84.6373 36.2834 30.1934 GPRESSURE: 6000 -45.001 49.3379 -51.1078 63.3195 -74.2329 28.3019 -84.7327 99.9054 70.3289 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 309.6157 996.6105 1753.5836 45.7778 -259935.7166 31401.9638 77.6833 0.0000 7207.2952 -218143.1866 62.9431 -225350.4818 -218120.4636 62.9431 -61.5432 -16.3017 530052.2483 -61.5432 -16.3017 PRESSURE: 6040 -76.1284 57.5289 13.4955 34.4693 -155.529 84.2597 -11.2018 83.6883 -11.6979 GPRESSURE: 6040 -23.7916 50.0236 -15.2957 67.1157 -132.169 46.7238 7.5131 107.759 50.6047 PRESSAVG: 6040 -47.9653 156.882 39.9271 124.146 -22.6483 70.9995 -7.17252 66.1974 63.465 GPRESSAVG: 6040 -46.6444 155.811 37.0859 127.726 -25.4861 73.4466 -1.91945 64.0002 65.0201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6040 CPU: 18.105, 0.00283847/step Wall: 18.105, 0.00283847/step, 0.000441539 hours remaining, 206.906250 MB of memory in use. ENERGY: 6040 320.4073 993.0737 1749.1569 48.4240 -259889.2185 31394.9128 71.4250 0.0000 7197.4041 -218114.4149 62.8567 -225311.8189 -218091.3461 62.9978 -81.1184 -35.1186 530070.2962 -2.3829 -2.3702 PRESSURE: 6080 -111.174 96.399 29.1376 120.303 36.0949 107.23 56.4207 122.413 14.0007 GPRESSURE: 6080 -56.9481 99.4805 35.354 169.161 77.3563 40.1436 59.6553 162.645 64.0417 PRESSAVG: 6080 -52.5555 60.0575 29.8428 63.0596 -71.9106 73.9191 38.452 79.5544 108.855 GPRESSAVG: 6080 -52.5254 65.8236 31.2725 64.5122 -68.7147 67.661 36.4158 84.6999 106.446 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6080 CPU: 18.2178, 0.00282054/step Wall: 18.2178, 0.00282054/step, 0.000407412 hours remaining, 206.906250 MB of memory in use. ENERGY: 6080 312.2974 987.8066 1759.9660 47.4522 -260087.9651 31553.1240 72.4125 0.0000 7282.8472 -218072.0592 63.6029 -225354.9064 -218048.7056 63.2655 -20.3595 28.1500 529856.4527 -5.2037 -4.9315 PRESSURE: 6120 -107.461 -28.5692 -81.3693 -7.74923 -164.32 27.8961 -12.2554 -6.91648 -16.9298 GPRESSURE: 6120 -80.169 -53.3555 -102.537 -11.27 -118.016 -48.0829 -6.7291 18.2758 48.0877 PRESSAVG: 6120 -63.6235 32.26 -64.6248 58.241 -40.0968 81.0639 -18.4358 69.4417 83.9176 GPRESSAVG: 6120 -64.3635 23.3888 -67.4285 57.5731 -42.2393 83.3926 -13.9297 69.1191 86.871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6120 CPU: 18.3304, 0.00281464/step Wall: 18.3304, 0.00281464/step, 0.000375286 hours remaining, 206.906250 MB of memory in use. ENERGY: 6120 311.7088 992.1313 1748.7205 46.6571 -259914.1701 31411.0009 72.8084 0.0000 7283.3967 -218047.7464 63.6077 -225331.1431 -218025.1770 63.4828 -96.2371 -50.0323 530030.5443 -6.6009 -6.5773 PRESSURE: 6160 -80.2606 -36.59 -81.3419 -26.8495 -117.856 82.6605 -8.10597 71.6088 44.915 GPRESSURE: 6160 -33.1691 -6.85421 -109.954 -29.0267 -90.2572 132.852 74.4241 31.7108 106.917 PRESSAVG: 6160 -42.2554 25.7538 -52.7365 43.5291 -39.3737 102.442 24.3417 76.114 88.2192 GPRESSAVG: 6160 -42.4016 32.3408 -58.1541 35.8868 -37.9836 103.334 23.8364 74.1611 86.5599 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6160 CPU: 18.4434, 0.00282611/step Wall: 18.4434, 0.00282611/step, 0.000345414 hours remaining, 206.906250 MB of memory in use. ENERGY: 6160 322.0692 1015.7855 1748.5533 49.3324 -260071.2547 31555.4836 72.7297 0.0000 7270.4086 -218036.8925 63.4943 -225307.3011 -218013.9422 63.4971 -51.0671 -5.5030 530225.2624 2.1967 2.0582 PRESSURE: 6200 41.6652 136.434 46.1056 125.069 -5.1335 87.4984 56.4045 29.6595 93.3912 GPRESSURE: 6200 66.1283 145.347 80.2766 99.9516 28.7984 56.3271 53.1259 34.4085 162.54 PRESSAVG: 6200 -55.5514 54.0698 -82.3355 51.0893 -9.34303 124.325 -35.2855 87.1246 86.1302 GPRESSAVG: 6200 -53.7224 51.9049 -75.4754 52.0417 -9.25051 124.96 -37.7819 83.9983 84.7917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6200 CPU: 18.5577, 0.00285833/step Wall: 18.5577, 0.00285833/step, 0.000317593 hours remaining, 206.906250 MB of memory in use. ENERGY: 6200 315.4637 983.4397 1756.0197 45.7947 -260125.7674 31639.5452 70.5434 0.0000 7298.2620 -218016.6990 63.7375 -225314.9610 -217994.5840 63.8560 43.3076 85.8221 529956.7070 7.0786 7.2729 PRESSURE: 6240 -108.643 -3.69483 -43.8795 -2.37177 -4.7863 124.004 -90.4651 116.596 -11.0446 GPRESSURE: 6240 -84.8096 -9.5954 -28.4435 13.4092 56.7631 144.093 -84.0829 117.683 41.9137 PRESSAVG: 6240 -45.9038 102.173 -8.45579 98.2641 -25.159 129.105 -33.0086 97.8361 77.0073 GPRESSAVG: 6240 -46.1784 101.78 -8.92676 100.563 -27.5484 134.652 -31.1693 98.1474 80.0776 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6240 CPU: 18.6714, 0.00284165/step Wall: 18.6714, 0.00284165/step, 0.000284165 hours remaining, 206.906250 MB of memory in use. ENERGY: 6240 327.3760 970.6691 1751.3619 42.9624 -260080.6787 31595.8111 70.9859 0.0000 7315.3485 -218006.1638 63.8868 -225321.5123 -217982.6773 63.7943 -41.4912 4.6224 530032.2642 1.9815 2.1170 PRESSURE: 6280 -162.128 143.972 65.5359 118.732 -61.4047 139.149 13.3576 144.791 123.767 GPRESSURE: 6280 -129.253 133.292 40.3629 119.395 -18.8023 169.721 9.5575 118.535 183.932 PRESSAVG: 6280 -92.4711 82.4727 21.0073 69.699 -0.307834 144.301 -25.5706 144.883 78.3307 GPRESSAVG: 6280 -91.4518 85.294 23.2442 68.1804 0.137609 138.496 -30.4795 147.9 76.7116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6280 CPU: 18.7853, 0.00284643/step Wall: 18.7853, 0.00284643/step, 0.000253016 hours remaining, 206.906250 MB of memory in use. ENERGY: 6280 321.3445 985.7515 1759.6045 42.2649 -259991.7144 31453.5495 75.8975 0.0000 7340.7656 -218012.5365 64.1087 -225353.3020 -217987.9495 63.7407 -33.2552 11.9590 530091.9231 -4.8161 -4.8675 PRESSURE: 6320 -271.124 99.1333 92.9032 77.6936 -25.7812 150.959 -6.60101 169.319 -102.022 GPRESSURE: 6320 -210.873 178.381 68.8448 32.1798 10.9423 169.088 18.1979 195.562 -68.6719 PRESSAVG: 6320 -94.5244 83.8808 70.1413 62.5512 7.12783 118.682 -12.096 129.638 55.1264 GPRESSAVG: 6320 -95.4632 79.4508 60.1695 65.0085 7.22799 122.934 -5.03648 129.37 55.8372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6320 CPU: 18.9008, 0.0028876/step Wall: 18.9008, 0.0028876/step, 0.000224591 hours remaining, 206.906250 MB of memory in use. ENERGY: 6320 323.7993 993.7214 1749.6402 45.6705 -259874.4778 31357.5030 75.9114 0.0000 7343.5110 -217984.7209 64.1327 -225328.2320 -217960.9596 63.7850 -132.9758 -89.5343 530362.9872 -10.7567 -10.7993 PRESSURE: 6360 -53.1168 40.5971 62.8129 27.4043 -7.20305 36.3995 -5.84915 74.9228 160.258 GPRESSURE: 6360 -16.2558 37.9879 55.392 -7.1073 18.4324 17.3088 -2.21667 42.133 230.143 PRESSAVG: 6360 -105.667 82.9008 82.8352 62.0328 3.20737 62.0936 -3.44067 97.7013 121.302 GPRESSAVG: 6360 -108.832 86.3716 92.8682 61.929 5.21493 61.2836 -12.2974 95.8852 121.985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6360 CPU: 19.0153, 0.00286446/step Wall: 19.0153, 0.00286446/step, 0.000190964 hours remaining, 206.906250 MB of memory in use. ENERGY: 6360 328.3340 994.5254 1753.0663 49.4573 -260136.6475 31637.9045 75.6884 0.0000 7313.1309 -217984.5406 63.8674 -225297.6715 -217962.1913 63.8722 33.3128 77.4400 529923.7542 6.2805 6.1226 PRESSURE: 6400 40.1276 119.792 50.1592 128.349 75.1602 -72.3345 -23.8953 -12.0652 83.5477 GPRESSURE: 6400 68.919 139.015 60.4126 122.035 129.698 -26.6904 5.80547 -31.7401 130.403 PRESSAVG: 6400 -50.9158 112.097 30.9136 108.525 -28.4706 26.2223 -40.2826 71.6492 84.685 GPRESSAVG: 6400 -52.1884 109.346 28.016 105.209 -28.2101 24.9436 -35.6731 73.1308 85.2782 TIMING: 6400 CPU: 19.1283, 0.00282472/step Wall: 19.1283, 0.00282472/step, 0.000156929 hours remaining, 206.906250 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: 6400 310.8985 1015.3019 1756.2354 45.9834 -260188.0605 31636.3738 73.0277 0.0000 7366.7606 -217983.4791 64.3358 -225350.2397 -217962.0245 64.1790 66.2785 109.6733 529618.9807 1.7662 1.6266 PRESSURE: 6440 -97.7666 80.945 40.2057 115.348 -55.3914 -15.9503 -12.7618 51.5792 151.667 GPRESSURE: 6440 -30.8668 60.8179 53.6448 114.159 -33.538 -12.8821 -27.847 66.0127 197.03 PRESSAVG: 6440 -38.0798 52.8582 36.6804 77.2115 -79.2946 -34.8152 -28.8739 21.696 125.519 GPRESSAVG: 6440 -37.9885 53.2656 32.1046 81.148 -78.2291 -34.6991 -25.1737 22.7328 125.061 TIMING: 6440 CPU: 19.2417, 0.00283487/step Wall: 19.2417, 0.00283487/step, 0.000125994 hours remaining, 206.906250 MB of memory in use. ENERGY: 6440 316.3748 986.1900 1749.3008 42.6834 -259930.6748 31486.6332 74.4486 0.0000 7319.3206 -217955.7234 63.9214 -225275.0439 -217932.8747 63.8657 -0.4971 44.2085 529745.3081 2.7148 2.9478 PRESSURE: 6480 71.2212 -48.7757 25.2581 -29.3494 -104.415 -80.564 18.1248 34.9174 17.0794 GPRESSURE: 6480 154.248 -21.9499 -15.6692 -16.2371 -61.7083 -79.1426 71.6406 32.4596 28.4131 PRESSAVG: 6480 -37.3523 3.6449 -8.96827 31.325 -13.1056 -68.1314 -30.6203 37.1275 51.0533 GPRESSAVG: 6480 -35.1685 3.48923 -7.46354 30.1527 -13.196 -69.7413 -32.689 37.0481 49.2499 TIMING: 6480 CPU: 19.3556, 0.00284615/step Wall: 19.3556, 0.00284615/step, 9.48716e-05 hours remaining, 206.906250 MB of memory in use. ENERGY: 6480 323.9933 992.3353 1749.3972 51.4217 -260128.4082 31612.3930 75.4921 0.0000 7358.3279 -217965.0478 64.2621 -225323.3757 -217942.7796 64.1882 -5.3716 40.3176 529717.6743 0.1984 0.2951 PRESSURE: 6520 -129.621 161.194 -4.81185 163.106 -49.7861 -106.503 31.2588 20.4319 35.586 GPRESSURE: 6520 -82.1072 148.504 4.50007 155.313 -37.8989 -104.657 23.0045 23.653 119.402 PRESSAVG: 6520 -4.39424 101.383 -7.19402 113.732 -46.4444 -60.925 2.86362 56.0598 56.697 GPRESSAVG: 6520 -2.43667 101.507 -3.00058 113.849 -46.3877 -60.5744 -1.97447 53.3574 54.8708 TIMING: 6520 CPU: 19.469, 0.00283588/step Wall: 19.469, 0.00283588/step, 6.30195e-05 hours remaining, 206.906250 MB of memory in use. ENERGY: 6520 329.3342 989.3417 1758.1199 42.8950 -260049.7239 31517.4454 76.3228 0.0000 7400.0938 -217936.1711 64.6269 -225336.2649 -217911.7706 64.2609 -47.9403 -0.2012 529702.1612 1.9528 2.0155 PRESSURE: 6560 -71.7447 21.5551 -132.456 -15.325 -66.9262 -63.4757 -50.0678 55.8339 -25.9377 GPRESSURE: 6560 -44.4467 50.4043 -126.992 -13.2405 -18.6537 -88.5397 -20.3138 58.6848 25.2361 PRESSAVG: 6560 -38.9627 16.5609 -56.8336 -1.44379 -26.8358 -104.598 13.9144 12.0322 63.4011 GPRESSAVG: 6560 -40.9938 16.8665 -56.0595 -2.26945 -27.3267 -104.118 14.6397 11.9825 64.7757 TIMING: 6560 CPU: 19.5826, 0.0028398/step Wall: 19.5826, 0.0028398/step, 3.15533e-05 hours remaining, 206.906250 MB of memory in use. ENERGY: 6560 309.1807 975.2330 1754.1454 48.5080 -259923.4704 31441.4564 73.9749 0.0000 7392.2735 -217928.6985 64.5586 -225320.9720 -217906.8855 64.4064 -54.8695 -12.6214 529837.4781 -0.7991 -1.1816 PRESSURE: 6600 -135.501 83.383 18.3641 44.3077 -107.467 96.3829 90.1529 183.234 -61.9362 GPRESSURE: 6600 -88.7721 92.398 4.44996 30.2738 -81.3974 58.87 85.7918 157.851 4.9134 PRESSAVG: 6600 -43.7558 88.911 -118.643 47.7017 -12.7391 -17.5922 -42.1851 90.2447 38.1026 GPRESSAVG: 6600 -42.7748 91.2539 -120.794 49.5023 -14.2272 -21.345 -38.8205 91.6617 38.4949 TIMING: 6600 CPU: 19.6955, 0.00282369/step Wall: 19.6955, 0.0028237/step, 0 hours remaining, 206.906250 MB of memory in use. ENERGY: 6600 322.3866 992.5682 1758.1758 42.9449 -259874.1768 31382.6536 70.8781 0.0000 7392.8576 -217911.7119 64.5637 -225304.5695 -217886.9937 64.3577 -101.6347 -55.0853 529755.7989 -6.1308 -6.1691 TCL: Setting parameter langevintemp to 70 TCL: Setting parameter langevinpistontemp to 70 TCL: Running for 600 steps PRESSURE: 6600 -137.971 83.7617 17.4037 44.6865 -104.946 96.4787 89.1924 183.33 -63.6556 GPRESSURE: 6600 -88.8418 92.2989 4.45941 30.1747 -81.165 58.7499 85.801 157.731 4.98848 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 6600 322.3866 992.5682 1758.1758 42.9449 -259874.1765 31382.6537 70.8781 0.0000 7392.6267 -217911.9425 64.5616 -225304.5692 -217888.2846 64.5616 -102.1906 -55.0061 529755.7989 -102.1906 -55.0061 PRESSURE: 6640 -48.4601 77.7024 -43.8007 58.7219 -84.3112 113.174 10.964 133.749 155.629 GPRESSURE: 6640 -19.381 68.9457 -79.1217 21.1081 -55.0644 104.295 0.230714 114.188 232.801 PRESSAVG: 6640 -55.8937 45.6887 -41.5209 19.1342 -10.7176 38.1673 21.949 86.5373 91.4626 GPRESSAVG: 6640 -57.003 46.2206 -43.4713 15.12 -11.2305 44.9716 21.7266 82.8602 92.7569 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6640 CPU: 19.8169, 0.00286422/step Wall: 19.8169, 0.00286423/step, 0.000445546 hours remaining, 206.906250 MB of memory in use. ENERGY: 6640 313.0091 1008.9393 1752.5089 47.2897 -260032.1195 31517.6272 72.6338 0.0000 7428.8964 -217891.2151 64.8784 -225320.1115 -217866.4213 64.5272 7.6193 52.7853 529707.6398 8.2838 8.1745 PRESSURE: 6680 16.8172 -4.63693 -86.7074 -7.91768 -47.6472 116.653 -89.0591 114.35 -92.5124 GPRESSURE: 6680 61.8633 -22.3169 -77.8841 -11.2225 1.42008 150.187 -129.519 88.2509 -54.9048 PRESSAVG: 6680 -6.51124 -1.804 -57.5933 -11.4279 -108.868 94.9972 -27.9812 107.336 115.961 GPRESSAVG: 6680 -5.09032 0.139409 -55.013 -8.9043 -109.063 93.6072 -31.9163 109.848 114.538 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6680 CPU: 19.9302, 0.00283036/step Wall: 19.9302, 0.00283036/step, 0.00040883 hours remaining, 206.906250 MB of memory in use. ENERGY: 6680 319.4156 979.6031 1745.6049 46.7594 -259883.4828 31463.4069 73.2536 0.0000 7387.7903 -217867.6491 64.5194 -225255.4393 -217842.4653 64.5483 -41.1141 2.7929 529993.3720 0.1940 0.1284 PRESSURE: 6720 -278.145 5.44819 32.0545 11.1827 -229.659 129.267 -5.2736 63.9951 101.089 GPRESSURE: 6720 -253.918 -23.9322 16.0042 -4.3663 -186.218 136.228 -26.6225 54.8869 164.253 PRESSAVG: 6720 -90.6695 32.2472 58.0891 37.8143 -37.1315 173.81 29.4036 136.109 116.772 GPRESSAVG: 6720 -92.4187 27.7898 57.1799 37.3579 -38.1257 173.938 32.7351 134.046 119.16 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6720 CPU: 20.0437, 0.00283857/step Wall: 20.0437, 0.00283857/step, 0.000378476 hours remaining, 206.906250 MB of memory in use. ENERGY: 6720 330.8263 997.3475 1744.9879 47.3475 -259918.0568 31427.6015 74.5170 0.0000 7450.8343 -217844.5949 65.0700 -225295.4293 -217820.2839 64.7922 -135.5718 -91.9614 530226.4728 -3.6765 -3.7947 PRESSURE: 6760 -127.96 88.7492 19.1954 83.3476 115.379 172.858 -22.987 76.3595 -24.6584 GPRESSURE: 6760 -73.5801 90.4904 -31.4634 91.7506 138.808 148.111 -19.6271 39.1284 33.2611 PRESSAVG: 6760 -83.9046 59.4714 47.0323 56.9177 -22.7165 112.022 7.33182 26.3792 124.127 GPRESSAVG: 6760 -82.1921 57.2114 42.4182 56.4894 -22.8989 109.752 11.4011 25.7078 122.281 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6760 CPU: 20.1578, 0.00285342/step Wall: 20.1578, 0.00285342/step, 0.000348751 hours remaining, 206.906250 MB of memory in use. ENERGY: 6760 318.2170 1002.0774 1737.7180 48.7682 -259963.3368 31562.6541 73.3995 0.0000 7387.8533 -217832.6492 64.5200 -225220.5026 -217809.5267 64.7613 -12.4129 32.8297 530241.8698 5.8352 5.7298 PRESSURE: 6800 -18.2768 109.443 41.5844 122.604 -47.8003 108.31 27.9363 24.1191 197.282 GPRESSURE: 6800 29.2139 61.984 41.5367 142.517 -3.34902 109.765 37.8742 66.4289 235.209 PRESSAVG: 6800 -58.3611 90.221 -2.35573 95.2736 -37.0749 137.34 -30.0304 48.4378 126.471 GPRESSAVG: 6800 -57.4676 92.7467 2.73911 94.9705 -37.468 136.453 -33.8211 49.2187 125.398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6800 CPU: 20.2718, 0.00285001/step Wall: 20.2718, 0.00285001/step, 0.000316668 hours remaining, 206.906250 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: 6800 313.1737 999.0301 1755.6899 44.6529 -259960.0746 31521.2173 73.7040 0.0000 7445.6019 -217807.0048 65.0243 -225252.6067 -217783.7256 65.0695 43.7350 87.0245 530089.7709 10.3451 10.1540 PRESSURE: 6840 -110.952 -0.350964 -22.0604 32.7051 -103.408 -0.140651 -47.7558 13.023 -117.292 GPRESSURE: 6840 -69.715 4.18199 -42.0027 68.3629 -61.7885 23.0328 -67.3666 16.7657 -68.1203 PRESSAVG: 6840 -64.6892 35.5332 -8.41826 62.3835 -20.9886 56.0923 -22.173 16.072 97.259 GPRESSAVG: 6840 -67.4226 39.0122 -7.50528 61.602 -20.8159 58.1981 -21.1875 16.3813 100.33 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6840 CPU: 20.3859, 0.00285038/step Wall: 20.3859, 0.00285038/step, 0.000285038 hours remaining, 206.906250 MB of memory in use. ENERGY: 6840 331.8049 1000.3549 1755.2435 48.6370 -259791.9469 31363.0041 72.1811 0.0000 7419.2662 -217801.4553 64.7943 -225220.7215 -217776.6651 64.9719 -110.5505 -66.5413 530062.4865 3.8604 4.0306 PRESSURE: 6880 -129.193 62.3821 15.8289 66.6473 13.0974 0.643268 -16.3428 115.431 79.761 GPRESSURE: 6880 -97.756 63.5917 6.88368 89.7065 65.8113 -18.886 12.9053 167.61 129.272 PRESSAVG: 6880 -46.969 86.7816 49.171 104.749 -5.33968 -39.9013 16.3466 26.9352 32.1167 GPRESSAVG: 6880 -46.3641 80.2462 49.176 107.745 -5.16853 -42.3087 15.5894 29.461 31.337 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6880 CPU: 20.4989, 0.00282619/step Wall: 20.4989, 0.00282619/step, 0.000251216 hours remaining, 206.906250 MB of memory in use. ENERGY: 6880 324.5696 994.5015 1757.7376 48.3328 -260019.6758 31543.1273 70.1351 0.0000 7489.6510 -217791.6210 65.4090 -225281.2720 -217767.5380 65.1274 -12.1116 32.4424 529784.8732 -6.7307 -6.7319 PRESSURE: 6920 -70.4655 -81.282 46.6099 -58.4764 -101.171 -94.7765 14.2986 53.1566 10.9206 GPRESSURE: 6920 -32.8904 -95.4077 35.6706 -33.9631 -29.1062 -111.681 -4.24109 70.8033 33.8572 PRESSAVG: 6920 -89.0587 -2.02564 31.2754 7.19132 -17.5738 -35.314 -2.04332 111.493 99.2126 GPRESSAVG: 6920 -89.3344 -1.44196 29.0775 7.71092 -15.5558 -35.9835 -3.0637 112.715 97.2608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6920 CPU: 20.6126, 0.00284206/step Wall: 20.6126, 0.00284206/step, 0.000221049 hours remaining, 206.906250 MB of memory in use. ENERGY: 6920 326.4473 996.7240 1750.9743 45.3565 -259880.1874 31417.3873 71.5869 0.0000 7509.0041 -217762.7070 65.5780 -225271.7111 -217739.6077 65.2989 -53.5721 -9.3798 530060.8592 -2.4733 -2.5431 PRESSURE: 6960 -39.4598 5.94379 71.4447 15.6931 -18.1332 -11.098 22.9981 120.344 -25.7999 GPRESSURE: 6960 10.0609 3.60523 95.6249 38.5926 21.198 8.73615 44.5852 123.921 23.5533 PRESSAVG: 6960 20.1855 54.2528 57.7761 73.1593 -46.6186 -76.6395 17.122 66.1916 36.6799 GPRESSAVG: 6960 21.3574 59.252 56.0442 71.2425 -47.8251 -73.1341 21.161 63.915 36.1267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6960 CPU: 20.7274, 0.00286943/step Wall: 20.7274, 0.00286943/step, 0.000191295 hours remaining, 206.906250 MB of memory in use. ENERGY: 6960 314.7351 992.4788 1760.7373 44.5920 -259907.8841 31446.1686 75.3418 0.0000 7508.4817 -217765.3489 65.5734 -225273.8305 -217742.0118 65.2737 -27.7976 18.2708 529642.2110 3.4156 3.2197 PRESSURE: 7000 61.0037 63.83 21.4476 87.1361 -13.6676 36.13 5.16817 128.61 60.4963 GPRESSURE: 7000 117.794 51.3598 9.85845 53.0263 21.2825 108.522 17.5755 95.402 101.759 PRESSAVG: 7000 -25.211 72.6655 27.7213 81.1401 -87.7284 -5.78835 -12.9973 110.227 119.352 GPRESSAVG: 7000 -25.2492 65.7048 26.5831 84.3265 -88.54 -6.48304 -13.7023 108.258 120.152 TIMING: 7000 CPU: 20.8434, 0.00289996/step Wall: 20.8434, 0.00289995/step, 0.000161109 hours remaining, 206.906250 MB of memory in use. ENERGY: 7000 320.9283 1005.4584 1753.9955 44.9580 -260014.7928 31566.1950 75.2343 0.0000 7505.7784 -217742.2449 65.5498 -225248.0233 -217718.2948 65.2441 35.9441 80.2786 529818.7232 2.1377 2.1208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 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 0.036 seconds, 206.906 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7040 -2.3005 21.0903 -2.90157 61.8844 61.6118 -18.1485 22.4125 90.0567 89.9426 GPRESSURE: 7040 43.6717 47.172 29.6807 80.61 72.3944 -35.8651 12.0443 66.7047 165.076 PRESSAVG: 7040 -12.293 34.4879 43.4927 70.6896 36.6051 86.7461 50.2057 180.441 -13.3005 GPRESSAVG: 7040 -14.9126 36.629 50.1371 68.8996 37.8587 81.8787 48.5679 184.714 -11.9226 TIMING: 7040 CPU: 21.032, 0.00471551/step Wall: 21.032, 0.00471551/step, 0.000209578 hours remaining, 207.031250 MB of memory in use. ENERGY: 7040 320.6023 1016.0053 1755.4888 48.5035 -260015.5706 31564.0223 72.2952 0.0000 7526.0415 -217712.6117 65.7268 -225238.6532 -217688.6061 65.6262 49.7513 93.7140 529729.9241 3.6705 3.6745 PRESSURE: 7080 -128.429 31.3103 -77.7157 73.5669 48.278 87.2566 -35.1321 176.14 90.6013 GPRESSURE: 7080 -72.2392 -4.72283 -21.14 78.9849 96.1236 108.577 -55.2624 202.582 116.651 PRESSAVG: 7080 -26.4623 26.0747 -58.3755 70.543 -34.8316 -10.8727 -18.6069 93.1602 49.7859 GPRESSAVG: 7080 -24.6429 31.291 -61.4513 67.964 -35.6953 -4.9518 -20.6766 90.8167 48.9708 TIMING: 7080 CPU: 21.1444, 0.00280964/step Wall: 21.1444, 0.00280964/step, 9.36548e-05 hours remaining, 207.031250 MB of memory in use. ENERGY: 7080 324.6016 986.5970 1751.3964 44.7639 -259839.3697 31407.4604 76.8323 0.0000 7532.2353 -217715.4828 65.7809 -225247.7181 -217691.4938 65.6790 3.4834 46.8452 529660.0202 -3.8360 -3.7891 PRESSURE: 7120 -151.931 117.083 -52.6519 131.709 7.68697 -48.2808 -31.2547 32.508 0.987827 GPRESSURE: 7120 -84.4955 107.556 -7.6923 151.834 30.4931 -56.5049 -1.67994 83.0995 39.5814 PRESSAVG: 7120 -72.9635 69.4174 -3.15998 103.841 -3.18026 21.864 26.6598 103.945 48.1556 GPRESSAVG: 7120 -72.5721 68.3893 -4.7745 103.323 -3.8784 21.2844 28.5426 107.25 48.0991 TIMING: 7120 CPU: 21.2574, 0.00282592/step Wall: 21.2574, 0.00282592/step, 6.27982e-05 hours remaining, 207.031250 MB of memory in use. ENERGY: 7120 325.5682 1008.3322 1746.7955 48.5626 -259776.6454 31368.9405 77.2782 0.0000 7496.8579 -217704.3102 65.4719 -225201.1681 -217681.1050 65.6277 -47.7521 -4.8070 529963.9741 -9.3294 -9.4505 PRESSURE: 7160 24.847 81.5941 -9.32486 63.0132 -60.1942 -5.29451 3.4665 49.6637 203.83 GPRESSURE: 7160 77.4104 70.6242 -25.8529 65.9969 -13.0244 -4.41654 10.9652 58.31 235.647 PRESSAVG: 7160 -74.2555 80.9668 -54.0337 74.458 -19.1035 -22.2679 -35.6115 51.0186 93.786 GPRESSAVG: 7160 -74.572 77.609 -51.0008 78.2297 -17.249 -21.8189 -32.8545 48.9433 91.8678 TIMING: 7160 CPU: 21.3706, 0.00282971/step Wall: 21.3706, 0.00282971/step, 3.14413e-05 hours remaining, 207.031250 MB of memory in use. ENERGY: 7160 329.5392 999.9097 1748.8132 49.5515 -259996.1259 31598.9106 77.4267 0.0000 7507.6876 -217684.2874 65.5665 -225191.9750 -217659.8730 65.7683 56.1610 100.0111 529731.3125 0.1423 0.0156 PRESSURE: 7200 46.9345 26.0287 84.5832 -34.9667 64.9295 41.277 49.1584 60.3035 256.454 GPRESSURE: 7200 72.6924 48.0078 102.345 -69.3912 114.005 28.6481 46.1734 84.4196 323.841 PRESSAVG: 7200 -81.6121 78.0971 5.20336 37.7809 -41.5922 25.5101 -7.48472 64.6303 122.75 GPRESSAVG: 7200 -82.588 83.523 2.63353 34.7926 -42.8381 21.042 -7.42247 69.5158 124.628 TIMING: 7200 CPU: 21.4832, 0.00281617/step Wall: 21.4832, 0.00281617/step, 0 hours remaining, 207.031250 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: 7200 324.8298 1005.2656 1749.6656 50.4462 -260105.2159 31706.9180 73.8121 0.0000 7530.9749 -217663.3038 65.7699 -225194.2787 -217639.4475 65.7702 122.7726 170.1793 529607.6640 -0.1513 -0.2660 TCL: Setting parameter langevintemp to 71 TCL: Setting parameter langevinpistontemp to 71 TCL: Running for 600 steps PRESSURE: 7200 49.546 25.2411 85.5393 -35.7539 67.5287 42.149 50.1146 61.1757 258.748 GPRESSURE: 7200 72.6126 47.9539 102.244 -69.4446 113.904 28.4603 46.0727 84.232 324.184 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 324.8298 1005.2656 1749.6656 50.4462 -260105.2160 31706.9181 73.8121 0.0000 7530.7405 -217663.5383 65.7678 -225194.2788 -217640.4601 65.7678 125.2742 170.2336 529607.6640 125.2742 170.2336 PRESSURE: 7240 12.1161 132.014 72.5509 55.1877 -4.07675 32.1877 28.4791 -21.5584 140.796 GPRESSURE: 7240 50.1517 150.256 41.0712 9.38433 48.6378 78.3033 27.6063 -77.9539 178.098 PRESSAVG: 7240 -51.5824 78.6935 35.8414 5.68037 -67.2164 11.2802 -4.19013 -2.04138 119.967 GPRESSAVG: 7240 -49.5999 72.7125 38.565 4.44049 -68.095 14.5114 -1.15847 -7.87117 118.606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7240 CPU: 21.6029, 0.00282031/step Wall: 21.6029, 0.00282032/step, 0.000438716 hours remaining, 207.031250 MB of memory in use. ENERGY: 7240 314.1878 986.8131 1762.2062 49.6273 -259958.8711 31539.4271 72.1674 0.0000 7585.6195 -217648.8227 66.2471 -225234.4423 -217623.7721 65.9282 49.6117 92.2960 529571.1121 0.3893 0.3038 PRESSURE: 7280 -127.874 70.9002 45.5539 22.0152 -129.678 43.0124 18.5039 -58.0736 103.884 GPRESSURE: 7280 -56.1845 89.8306 56.3334 37.2514 -100.576 72.599 -41.471 -50.4072 136.808 PRESSAVG: 7280 33.5715 119.92 -14.4812 51.7077 -122.828 64.4236 -53.0255 -21.6546 104.081 GPRESSAVG: 7280 31.9589 121.997 -20.2558 52.2424 -122.545 64.5488 -57.8445 -22.3101 105.453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7280 CPU: 21.717, 0.002852/step Wall: 21.717, 0.002852/step, 0.000411956 hours remaining, 207.031250 MB of memory in use. ENERGY: 7280 334.3291 1012.0134 1748.8107 48.2642 -259744.3332 31349.5237 70.6389 0.0000 7559.9786 -217620.7747 66.0232 -225180.7533 -217596.2580 66.1535 -51.2228 -6.6511 529742.6209 4.9415 4.9555 PRESSURE: 7320 21.5945 9.44159 -79.8558 15.3427 -59.8687 147.785 -92.181 50.1243 -87.0639 GPRESSURE: 7320 47.8132 -34.5562 -126.507 55.9576 -3.481 125.224 -62.0057 55.8584 -31.9494 PRESSAVG: 7320 -2.49096 40.859 51.463 21.2676 -39.5317 108.434 27.0468 4.91121 62.4762 GPRESSAVG: 7320 0.183369 39.7832 53.2951 21.9151 -41.7834 106.177 24.5914 5.81639 62.0794 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7320 CPU: 21.8306, 0.00284195/step Wall: 21.8306, 0.00284195/step, 0.000378927 hours remaining, 207.031250 MB of memory in use. ENERGY: 7320 333.7962 992.7043 1761.1790 52.2921 -259893.1876 31489.9804 72.0738 0.0000 7575.3588 -217615.8030 66.1575 -225191.1618 -217591.6994 66.3284 -41.7794 4.1276 529647.6306 6.8179 6.8264 PRESSURE: 7360 -67.6614 93.5556 31.097 112.679 76.3137 35.0836 74.0719 21.2913 -93.0583 GPRESSURE: 7360 -37.1302 62.1058 34.466 111.278 104.576 40.2525 66.8664 1.5225 -23.9412 PRESSAVG: 7360 7.45379 94.5754 -25.6831 107.976 13.8842 66.1147 -15.3525 8.16335 -0.918912 GPRESSAVG: 7360 4.98346 92.9367 -22.94 108.638 15.1225 68.2219 -19.5468 5.70044 0.458189 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7360 CPU: 21.9447, 0.0028505/step Wall: 21.9447, 0.0028505/step, 0.000348395 hours remaining, 207.031250 MB of memory in use. ENERGY: 7360 326.8694 1012.6378 1750.6578 48.3513 -259877.4923 31487.9398 72.6091 0.0000 7572.8244 -217605.6026 66.1354 -225178.4271 -217582.9796 66.2811 -28.1354 14.5015 529654.1447 6.8064 6.8547 PRESSURE: 7400 -2.37719 92.836 11.7886 112.297 89.6881 113.324 69.4427 153.934 23.7877 GPRESSURE: 7400 46.2223 116.298 19.2379 67.4782 96.5679 103.31 83.0673 156.59 94.5722 PRESSAVG: 7400 -33.4028 26.8526 -70.2098 45.7481 25.2825 88.835 -9.30187 104.245 -11.4197 GPRESSAVG: 7400 -34.8257 25.4888 -73.1539 52.4103 25.5967 84.501 -4.43746 108.759 -10.4791 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7400 CPU: 22.0578, 0.00282945/step Wall: 22.0578, 0.00282945/step, 0.000314384 hours remaining, 207.031250 MB of memory in use. ENERGY: 7400 319.4864 1019.9436 1744.2908 44.9818 -260009.9206 31590.4056 78.2941 0.0000 7602.8760 -217609.6423 66.3978 -225212.5183 -217585.7263 66.3078 37.0329 79.1208 529724.6022 -6.5134 -6.5694 PRESSURE: 7440 103.796 36.6764 -62.3051 57.1069 -143.038 -1.58081 12.1377 39.5923 176.924 GPRESSURE: 7440 156.38 50.2864 -18.6944 42.5424 -111.997 -8.49509 20.4877 61.6219 223.449 PRESSAVG: 7440 -67.6533 91.0454 -24.1284 112.889 -50.778 62.2718 40.5607 110.579 141.905 GPRESSAVG: 7440 -69.1219 98.4992 -21.1905 106.189 -46.4482 65.6842 40.2604 111.739 139.097 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7440 CPU: 22.1715, 0.00284168/step Wall: 22.1715, 0.00284168/step, 0.000284168 hours remaining, 207.031250 MB of memory in use. ENERGY: 7440 321.3662 1009.0227 1744.9818 46.1579 -259988.1742 31584.7091 77.9668 0.0000 7622.3886 -217581.5812 66.5682 -225203.9698 -217557.2512 66.5359 45.8938 89.2775 529622.4842 7.8246 7.8422 PRESSURE: 7480 -26.0511 51.4916 -7.47168 52.5178 59.7742 -64.6742 14.9095 -9.90104 107.157 GPRESSURE: 7480 25.8529 -7.49694 5.74653 39.1121 67.2697 -65.3026 -6.41534 17.5503 180.006 PRESSAVG: 7480 -35.8825 23.842 -42.0081 35.236 -99.8388 11.4929 8.53562 53.4773 132.65 GPRESSAVG: 7480 -36.5663 17.3962 -41.5943 39.2525 -101.235 14.736 7.94303 51.133 134.612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7480 CPU: 22.2848, 0.00283178/step Wall: 22.2848, 0.00283178/step, 0.000251714 hours remaining, 207.031250 MB of memory in use. ENERGY: 7480 317.0169 1001.9775 1750.4798 44.6096 -259924.8941 31523.0667 74.3994 0.0000 7627.3427 -217586.0015 66.6115 -225213.3442 -217561.2655 66.5074 46.9600 91.0429 529520.1161 -1.0238 -1.0631 PRESSURE: 7520 15.7565 49.8013 -56.6078 50.7904 -17.2348 0.646059 -60.4527 97.7477 88.4458 GPRESSURE: 7520 83.7359 82.1432 -68.6183 44.4041 -18.32 -23.0051 -45.9544 139.801 153.213 PRESSAVG: 7520 -103.609 75.0372 -18.9908 71.9769 -69.644 -51.5227 -13.2069 31.3958 147.225 GPRESSAVG: 7520 -100.397 83.3429 -21.4459 62.2104 -73.5121 -53.0532 -12.166 33.1151 147.67 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7520 CPU: 22.3979, 0.00282798/step Wall: 22.3979, 0.00282798/step, 0.000219954 hours remaining, 207.031250 MB of memory in use. ENERGY: 7520 321.8823 1017.5875 1751.2807 52.1862 -259788.9063 31406.2437 77.3309 0.0000 7623.5121 -217538.8828 66.5780 -225162.3950 -217515.2204 66.4694 28.9891 72.8762 529646.2117 -8.6758 -8.7464 PRESSURE: 7560 -135.297 -47.9737 11.0974 -65.0402 -75.2349 17.2648 -5.01576 71.2882 -30.4288 GPRESSURE: 7560 -99.3763 -64.7495 27.8861 -49.213 -22.2007 -43.3912 -11.81 76.0121 18.9012 PRESSAVG: 7560 3.9735 34.2541 11.7125 24.6462 -103.825 -4.9826 3.47179 67.5529 101.57 GPRESSAVG: 7560 1.82468 28.5335 10.9453 32.4191 -100.149 -6.852 3.51241 64.4207 100.281 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7560 CPU: 22.5106, 0.00281749/step Wall: 22.5106, 0.00281749/step, 0.000187833 hours remaining, 207.031250 MB of memory in use. ENERGY: 7560 317.7820 999.6821 1762.0392 42.8533 -259668.4826 31304.1477 75.8324 0.0000 7643.4981 -217522.6479 66.7526 -225166.1460 -217499.1971 66.7525 -80.3203 -34.2253 529932.1363 0.5730 0.6522 PRESSURE: 7600 -174.644 90.265 -25.7781 71.6597 -193.384 53.987 -62.6435 56.0577 -93.1825 GPRESSURE: 7600 -113.027 54.9706 20.2222 110.081 -145.762 34.6195 -87.2224 66.1203 -58.7247 PRESSAVG: 7600 -52.7458 37.8291 -19.3639 18.26 13.7601 -7.11757 -48.1374 26.5036 60.609 GPRESSAVG: 7600 -51.1059 39.1612 -17.0233 18.8256 11.143 -6.77682 -46.1454 22.3272 62.3092 TIMING: 7600 CPU: 22.6228, 0.00280428/step Wall: 22.6228, 0.00280428/step, 0.000155793 hours remaining, 207.031250 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: 7600 327.9083 1013.7328 1766.4520 44.1815 -259718.0875 31319.5085 75.6163 0.0000 7666.6226 -217504.0655 66.9545 -225170.6882 -217479.6679 67.0981 -153.7370 -105.8379 530307.9716 7.2078 7.4488 PRESSURE: 7640 -94.4166 0.419153 9.54664 -6.63321 -35.6017 92.3003 -22.598 55.9387 -54.0146 GPRESSURE: 7640 -51.7721 -2.06747 0.764087 -10.5783 -16.1483 88.0659 28.6778 54.9596 18.9367 PRESSAVG: 7640 43.5876 2.83606 -29.5374 -9.56479 -84.8137 95.125 -61.1687 72.283 50.5017 GPRESSAVG: 7640 44.6012 4.72196 -30.5969 -9.40582 -81.9101 96.7659 -64.5969 76.5628 46.9318 TIMING: 7640 CPU: 22.7365, 0.00284396/step Wall: 22.7365, 0.00284396/step, 0.000126398 hours remaining, 207.031250 MB of memory in use. ENERGY: 7640 318.7471 1014.2602 1752.9986 46.2386 -259758.6277 31386.8939 74.0161 0.0000 7677.4100 -217488.0633 67.0487 -225165.4732 -217464.7010 66.9132 -61.3443 -16.3279 530166.1844 3.0919 3.2076 PRESSURE: 7680 64.7161 13.4341 41.3284 27.108 -134.339 7.83498 11.7767 35.3793 88.436 GPRESSURE: 7680 130.192 34.9677 62.9124 35.4175 -89.3561 30.7465 -28.3201 23.0835 118.782 PRESSAVG: 7680 -60.2831 59.8433 76.5297 59.8889 27.3293 63.3438 38.7223 61.3168 43.4946 GPRESSAVG: 7680 -62.4439 55.6752 77.6437 61.3687 27.5822 62.6797 44.0884 60.5618 45.7642 TIMING: 7680 CPU: 22.8505, 0.00284891/step Wall: 22.8505, 0.00284891/step, 9.49637e-05 hours remaining, 207.031250 MB of memory in use. ENERGY: 7680 332.5404 1009.6056 1763.0815 47.6456 -260015.6029 31622.5108 74.9865 0.0000 7705.0635 -217460.1689 67.2902 -225165.2323 -217436.1056 67.1457 6.2710 53.2059 530014.7068 3.5136 3.6342 PRESSURE: 7720 -22.7126 13.505 -69.8818 9.87783 111.538 -3.07264 -48.6081 43.864 30.2422 GPRESSURE: 7720 13.6087 -2.32799 -82.7628 62.4215 151.462 -27.3593 -46.0354 42.8191 90.3425 PRESSAVG: 7720 -57.8097 -5.4264 -10.9794 4.73983 -1.59169 -41.6868 -18.9251 6.68276 88.9732 GPRESSAVG: 7720 -54.8358 -3.93347 -12.7191 6.13521 -0.957538 -42.4504 -20.3527 7.70717 86.537 TIMING: 7720 CPU: 22.9642, 0.00284256/step Wall: 22.9642, 0.00284256/step, 6.31681e-05 hours remaining, 207.031250 MB of memory in use. ENERGY: 7720 316.7135 1014.2407 1766.9596 44.7212 -260032.9358 31624.4306 75.8464 0.0000 7723.2254 -217466.7984 67.4488 -225190.0238 -217442.8204 67.3633 39.6892 85.1376 529953.4985 9.8573 10.2479 PRESSURE: 7760 -61.2525 10.3636 28.0733 -4.92098 -150.815 84.446 52.9059 84.6256 82.8609 GPRESSURE: 7760 -17.1954 -4.24412 53.7555 17.6753 -83.8201 89.1122 65.8195 47.3152 105.901 PRESSAVG: 7760 -21.1238 34.0849 -18.0178 19.5878 -72.8569 24.0936 7.30021 42.6443 75.0133 GPRESSAVG: 7760 -20.5116 34.048 -15.2949 21.4344 -75.8624 24.7929 6.42458 41.5257 77.6507 TIMING: 7760 CPU: 23.0786, 0.00286148/step Wall: 23.0786, 0.00286148/step, 3.17942e-05 hours remaining, 207.031250 MB of memory in use. ENERGY: 7760 318.8242 1008.8323 1745.5043 48.2084 -259810.9697 31423.7552 72.3448 0.0000 7738.4600 -217455.0404 67.5819 -225193.5003 -217430.8043 67.3475 -43.0689 1.6284 529855.1046 -6.3225 -6.2411 PRESSURE: 7800 -93.1894 22.9214 -77.0368 16.1824 -138.868 -38.9509 -33.1126 -54.8349 -55.6431 GPRESSURE: 7800 -52.3808 13.0549 -94.8328 9.38409 -89.3754 3.994 -37.9298 -92.551 -8.40163 PRESSAVG: 7800 -10.5199 36.828 6.30364 30.338 -51.8384 43.893 41.2888 32.0303 60.2761 GPRESSAVG: 7800 -13.2803 33.558 1.5623 27.6037 -46.5626 39.653 43.8348 30.4956 58.8911 TIMING: 7800 CPU: 23.1928, 0.00285417/step Wall: 23.1928, 0.00285417/step, 0 hours remaining, 207.031250 MB of memory in use. ENERGY: 7800 313.3590 1007.2191 1750.2816 47.6910 -259591.5344 31284.5972 72.0450 0.0000 7683.2985 -217433.0430 67.1002 -225116.3415 -217410.1882 67.3833 -95.9002 -50.0526 530242.4974 -0.6940 -0.3172 TCL: Setting parameter langevintemp to 72 TCL: Setting parameter langevinpistontemp to 72 TCL: Running for 600 steps PRESSURE: 7800 -91.8912 23.8779 -76.4699 17.139 -139.291 -37.3041 -32.5463 -53.1881 -55.7549 GPRESSURE: 7800 -52.2037 13.0468 -94.8127 9.37606 -89.6105 3.99142 -37.9105 -92.5536 -8.56977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 7800 313.3590 1007.2191 1750.2816 47.6910 -259591.5344 31284.5972 72.0450 0.0000 7683.0605 -217433.2810 67.0981 -225116.3414 -217409.7094 67.0981 -95.6456 -50.1280 530242.4974 -95.6456 -50.1280 PRESSURE: 7840 -43.8743 -2.0166 -72.5996 -9.96182 -15.8182 122.795 -38.5971 119.069 -60.2167 GPRESSURE: 7840 17.4922 5.903 -74.2075 -18.5243 15.9317 134.586 4.44117 98.2441 -13.6607 PRESSAVG: 7840 -68.4837 70.6533 -46.6113 64.0736 -3.78655 76.6165 -2.21471 68.155 53.2851 GPRESSAVG: 7840 -64.9055 76.8551 -44.1517 56.7607 -6.57136 82.2281 -6.68797 69.0822 52.6112 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7840 CPU: 23.3135, 0.00284996/step Wall: 23.3135, 0.00284996/step, 0.000443327 hours remaining, 207.031250 MB of memory in use. ENERGY: 7840 332.8146 1035.8712 1769.6839 46.9661 -259859.9127 31450.3174 74.4564 0.0000 7740.3622 -217409.4409 67.5985 -225149.8031 -217384.6215 67.3166 -39.9697 6.5877 529911.3566 -6.3284 -6.2886 PRESSURE: 7880 -112.354 70.4171 13.4702 67.5466 23.658 72.7926 -13.9943 77.3651 196.989 GPRESSURE: 7880 -67.9853 86.4871 -1.45834 59.0795 66.7696 49.1007 5.31404 139.013 254.499 PRESSAVG: 7880 -76.314 43.4797 -35.2763 40.0765 -5.50255 102.374 -31.6473 101.397 74.3433 GPRESSAVG: 7880 -77.5718 39.3487 -37.0416 46.2777 -7.09913 103.433 -27.6395 103.17 77.6092 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7880 CPU: 23.4281, 0.00286353/step Wall: 23.4281, 0.00286353/step, 0.000413621 hours remaining, 207.031250 MB of memory in use. ENERGY: 7880 317.9772 1026.5485 1755.8910 50.4393 -259846.1707 31473.2705 74.7187 0.0000 7756.9996 -217390.3258 67.7438 -225147.3254 -217364.5679 67.6259 36.0975 84.4278 529910.9111 -2.4911 -2.3539 PRESSURE: 7920 -15.8845 49.0686 72.7872 36.3843 -50.0933 -76.42 23.0862 -42.8932 218.992 GPRESSURE: 7920 31.4533 63.869 116.201 56.513 -14.4895 -117.072 29.5454 -12.8882 273.94 PRESSAVG: 7920 19.8824 99.6054 50.1343 92.6611 -119.689 -8.2214 -1.99483 5.56259 133.782 GPRESSAVG: 7920 19.4192 101.94 51.8223 92.5315 -118.831 -12.4166 -3.68195 9.12815 132.94 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7920 CPU: 23.5421, 0.00285065/step Wall: 23.5421, 0.00285065/step, 0.000380087 hours remaining, 207.031250 MB of memory in use. ENERGY: 7920 317.9304 1038.4855 1745.7051 47.7785 -259924.8977 31559.5403 74.8969 0.0000 7739.4847 -217401.0763 67.5908 -225140.5611 -217376.3744 67.7524 51.0047 96.9680 529785.0235 11.3251 11.1760 PRESSURE: 7960 84.7072 104.248 39.8316 111.284 2.11313 -20.3889 26.0262 48.6571 226.979 GPRESSURE: 7960 110.941 144.835 45.9473 99.1024 51.8923 -5.53666 36.1012 31.7151 279.104 PRESSAVG: 7960 -116.023 78.4343 31.2415 69.2563 -34.3267 -39.6461 6.10211 20.6786 168.917 GPRESSAVG: 7960 -116.379 81.3184 38.5392 70.2332 -34.224 -35.892 3.23806 17.8225 169.531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7960 CPU: 23.6556, 0.00283716/step Wall: 23.6556, 0.00283716/step, 0.000346764 hours remaining, 207.031250 MB of memory in use. ENERGY: 7960 318.1140 1028.4056 1757.2459 44.2712 -259960.8341 31594.6384 74.1072 0.0000 7771.4366 -217372.6152 67.8699 -225144.0518 -217348.0638 67.6780 104.5996 147.3124 529715.8349 6.1889 6.3096 PRESSURE: 8000 -128.424 75.5631 89.6816 91.8611 -66.0437 -51.3634 65.9701 46.3069 129.947 GPRESSURE: 8000 -107.58 66.0151 71.2388 75.0109 -26.9258 -35.5653 72.4773 4.63126 202.955 PRESSAVG: 8000 -69.3307 95.8598 -1.0582 109.4 -91.9016 -45.3655 -19.2639 34.82 173.438 GPRESSAVG: 8000 -69.7154 98.7617 -8.04921 101.453 -90.8562 -41.9693 -15.0237 31.2682 172.279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8000 CPU: 23.7708, 0.00288055/step Wall: 23.7708, 0.00288055/step, 0.000320061 hours remaining, 207.031250 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: 8000 321.6779 994.8804 1754.2474 47.0127 -259685.3710 31357.8354 75.0407 0.0000 7772.3104 -217362.3660 67.8775 -225134.6764 -217336.8336 67.7989 -21.5069 22.8166 530104.3111 4.0685 3.9026 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 0.029 seconds, 207.031 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8040 23.5048 86.1697 -35.7539 107.97 -88.9119 42.7282 -50.2713 120.645 172.275 GPRESSURE: 8040 58.0933 74.1734 -33.3607 125.405 -46.3211 3.54297 -52.0109 139.422 230.233 PRESSAVG: 8040 -96.0331 74.9739 45.5207 98.3323 -9.3895 -9.9364 33.0332 87.8571 115.029 GPRESSAVG: 8040 -97.8913 68.9293 43.7622 103.78 -11.0824 -15.0394 35.067 87.7235 118.771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8040 CPU: 23.92, 0.00373095/step Wall: 23.92, 0.00373095/step, 0.000373095 hours remaining, 207.156250 MB of memory in use. ENERGY: 8040 331.9568 1005.4667 1751.9932 42.6634 -259888.3502 31530.4696 78.2226 0.0000 7799.6731 -217347.9047 68.1165 -225147.5779 -217321.9534 67.9396 35.6228 80.6683 530048.7825 3.2021 3.2658 PRESSURE: 8080 -136.686 114.653 -22.8921 67.393 -51.6147 27.4751 -7.30168 69.0519 54.4493 GPRESSURE: 8080 -83.8217 78.815 -81.4191 65.9994 -32.5432 36.9385 4.54739 43.1131 113.67 PRESSAVG: 8080 -25.8812 100.508 -9.59047 82.3829 -55.8033 -13.2618 -9.10276 43.2142 114.295 GPRESSAVG: 8080 -21.8373 101.545 -10.8407 83.4279 -57.3139 -16.9496 -13.6492 48.3442 111.126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8080 CPU: 24.0336, 0.00283853/step Wall: 24.0336, 0.00283854/step, 0.000252314 hours remaining, 207.156250 MB of memory in use. ENERGY: 8080 321.7235 1007.8034 1751.0424 45.4200 -259668.9445 31339.7063 80.3153 0.0000 7811.8433 -217311.0902 68.2228 -225122.9335 -217285.7349 68.1077 -44.6172 -0.8983 530242.1581 10.8703 10.6584 PRESSURE: 8120 -181.172 36.7728 -93.6887 -26.789 -156.986 19.2106 -78.917 6.60994 -121.321 GPRESSURE: 8120 -142.92 14.1772 -34.9102 -23.5903 -96.8358 -1.39803 -115.977 -46.3288 -81.0993 PRESSAVG: 8120 -97.5473 96.5026 -27.55 35.4474 -43.0757 16.1103 -12.118 39.4467 145.467 GPRESSAVG: 8120 -98.7794 93.7842 -24.2472 35.4871 -41.2396 13.11 -10.3305 39.9132 143.897 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8120 CPU: 24.1472, 0.00284118/step Wall: 24.1472, 0.00284118/step, 0.000220981 hours remaining, 207.156250 MB of memory in use. ENERGY: 8120 337.9717 999.3096 1751.4241 49.4109 -259569.5258 31263.5390 76.4359 0.0000 7780.4012 -217311.0334 67.9482 -225091.4346 -217287.4988 67.9813 -153.1599 -106.9517 530636.5622 1.6147 1.2925 PRESSURE: 8160 -75.3254 59.5146 -44.4703 36.9985 -128.12 137.753 -26.0323 88.7695 -2.11982 GPRESSURE: 8160 -26.8521 47.2724 -38.718 35.512 -89.599 120.216 -55.0423 107.26 47.8756 PRESSAVG: 8160 -20.1849 110.343 -31.2047 67.9233 -31.4971 68.3532 -17.4278 30.4739 30.3945 GPRESSAVG: 8160 -23.8849 111.857 -33.5115 65.1018 -30.148 75.9248 -18.3382 26.7841 33.1745 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8160 CPU: 24.2599, 0.00281555/step Wall: 24.2599, 0.00281555/step, 0.000187704 hours remaining, 207.156250 MB of memory in use. ENERGY: 8160 323.8691 1011.2443 1750.5110 49.0168 -259654.5091 31315.5256 75.5643 0.0000 7841.1721 -217287.6058 68.4789 -225128.7779 -217261.4413 68.2572 -68.5219 -22.8585 530229.2793 -7.0958 -6.9528 PRESSURE: 8200 -50.4559 70.5211 34.5652 68.6579 46.6149 48.2812 49.0896 19.3121 -87.5485 GPRESSURE: 8200 20.0587 123.793 28.7507 64.6797 66.9268 57.9189 66.1518 52.4597 -48.3151 PRESSAVG: 8200 -71.9636 8.48129 18.5889 -1.14351 7.96028 41.3621 31.2978 4.09506 69.9803 GPRESSAVG: 8200 -67.6516 13.9878 21.0196 -6.38259 5.32563 37.6643 28.8308 5.86528 67.004 TIMING: 8200 CPU: 24.3733, 0.00283709/step Wall: 24.3733, 0.00283709/step, 0.000157616 hours remaining, 207.156250 MB of memory in use. ENERGY: 8200 327.8307 986.3080 1764.8585 45.1393 -259749.8414 31409.4482 77.4849 0.0000 7855.6410 -217283.1308 68.6053 -225138.7718 -217258.9864 68.3750 -30.4632 12.8902 530219.8788 1.9923 1.5593 PRESSURE: 8240 -165.688 -28.2081 -68.4209 -35.5465 -66.6253 66.8573 -18.3905 102.305 -262.052 GPRESSURE: 8240 -132.224 -42.0849 -89.0993 -40.053 -37.9767 83.1662 -13.2043 69.6078 -189.022 PRESSAVG: 8240 33.4893 44.0578 -13.9184 37.329 -9.47574 100.492 25.5179 94.9673 6.55975 GPRESSAVG: 8240 34.1913 43.4332 -17.3963 43.18 -8.87933 110.175 23.6092 88.6115 5.52719 TIMING: 8240 CPU: 24.4865, 0.00282778/step Wall: 24.4865, 0.00282778/step, 0.000125679 hours remaining, 207.156250 MB of memory in use. ENERGY: 8240 328.6552 1008.2146 1768.6478 46.6234 -259666.5819 31311.0392 71.7349 0.0000 7875.7528 -217255.9140 68.7809 -225131.6668 -217227.9772 68.3980 -164.7882 -119.7407 530121.3430 10.1911 10.2797 PRESSURE: 8280 -60.1027 128.682 -107.271 118.663 -198.518 -105.681 -102.201 -16.8588 -39.4173 GPRESSURE: 8280 -33.4403 96.5305 -115.658 157.53 -136.147 10.6255 -120.342 -67.218 1.02845 PRESSAVG: 8280 -44.4762 93.476 -65.5789 91.9976 12.5092 -45.8791 -39.343 21.2036 37.6951 GPRESSAVG: 8280 -44.3981 89.4839 -64.9812 94.1539 10.711 -54.9992 -36.9313 28.7121 39.4851 TIMING: 8280 CPU: 24.6008, 0.0028593/step Wall: 24.6008, 0.0028593/step, 9.53101e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 8280 336.7934 1021.1816 1760.5242 48.4856 -259670.5534 31310.5009 73.1131 0.0000 7856.3622 -217263.5923 68.6116 -225119.9545 -217240.2609 68.6016 -99.3460 -56.1863 530083.0988 1.9094 1.9327 LDB: ============= START OF LOAD BALANCING ============== 28.2906 LDB: ============== END OF LOAD BALANCING =============== 28.2908 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28.2926 PRESSURE: 8320 -188.507 105.738 111.176 74.0484 30.9641 -67.7552 75.5319 51.7916 84.9767 GPRESSURE: 8320 -120.065 105.674 129.683 80.5329 47.9984 -79.9192 44.2524 52.3538 135.004 PRESSAVG: 8320 -124.742 102.614 15.7067 76.855 -12.5848 -44.634 8.24894 65.4827 138.83 GPRESSAVG: 8320 -128.162 101.833 19.0612 75.021 -9.46699 -35.7847 7.47693 60.222 138.55 TIMING: 8320 CPU: 24.7181, 0.00293277/step Wall: 24.7181, 0.00293277/step, 6.51726e-05 hours remaining, 204.906250 MB of memory in use. ENERGY: 8320 328.1493 1003.2646 1770.0006 49.5547 -259657.0286 31333.5463 73.4739 0.0000 7837.2789 -217261.7602 68.4449 -225099.0392 -217234.7989 68.6420 -24.1887 20.9790 529855.4711 0.5012 0.3070 PRESSURE: 8360 -282.798 62.2775 -7.143 54.3269 -271.429 -4.63383 -45.7212 91.9689 184.703 GPRESSURE: 8360 -232.952 87.7297 -43.7725 58.616 -210.509 -9.79198 -12.7714 71.9473 206.548 PRESSAVG: 8360 -120.422 82.1892 75.4281 62.1771 -43.0193 -127.412 25.2204 -16.8569 164.065 GPRESSAVG: 8360 -119.907 84.0002 73.6906 58.9673 -42.8689 -128.209 29.2719 -18.3057 163.241 TIMING: 8360 CPU: 24.8328, 0.00286697/step Wall: 24.8328, 0.00286697/step, 3.18552e-05 hours remaining, 204.906250 MB of memory in use. ENERGY: 8360 329.7199 1020.5370 1765.3725 47.9472 -259505.6804 31163.7744 74.6258 0.0000 7852.3432 -217251.3604 68.5765 -225103.7036 -217225.3133 68.5859 -123.1745 -78.9711 530077.6144 0.2079 0.1550 LDB: ============= START OF LOAD BALANCING ============== 28.5791 LDB: Largest compute 4827 load 0.028454 is 25.0% of average load 0.113898 LDB: Average compute 0.001693 is 1.5% of average load 0.113898 LDB: TIME 28.5813 LOAD: AVG 0.113898 MAX 0.159068 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.906 MB LDB: TIME 28.5816 LOAD: AVG 0.113898 MAX 0.159068 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.906 MB LDB: TIME 28.5817 LOAD: AVG 0.113898 MAX 0.159068 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 28.5837 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28.5878 PRESSURE: 8400 -251.572 80.0782 75.7429 84.9041 -40.6987 -69.0762 60.2779 -42.5384 -148.553 GPRESSURE: 8400 -189.232 22.4831 99.0891 127.654 -19.5004 -77.0541 20.1721 -24.5528 -98.0097 PRESSAVG: 8400 -152.635 79.6457 36.5831 75.5573 -8.51257 -34.9428 15.3701 21.9064 186.721 GPRESSAVG: 8400 -150.082 81.6058 43.3571 75.5786 -9.83855 -41.5033 8.59759 27.0302 185.59 TIMING: 8400 CPU: 24.9557, 0.00307266/step Wall: 24.9557, 0.00307266/step, 0 hours remaining, 204.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8400 334.7292 1034.9493 1747.6916 44.2774 -259529.5592 31193.8807 76.9134 0.0000 7842.4098 -217254.7077 68.4897 -225097.1175 -217227.7625 68.7047 -146.9411 -102.2473 530389.5342 8.5246 8.5567 TCL: Setting parameter langevintemp to 73 TCL: Setting parameter langevinpistontemp to 73 TCL: Running for 600 steps PRESSURE: 8400 -249.871 79.6598 74.8694 84.4854 -41.4824 -68.2367 59.4045 -41.6989 -146.842 GPRESSURE: 8400 -189.089 22.5905 99.2067 127.761 -19.3004 -77.2055 20.2897 -24.7044 -97.8223 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 334.7292 1034.9493 1747.6916 44.2774 -259529.5595 31193.8807 76.9134 0.0000 7842.1657 -217254.9521 68.4876 -225097.1177 -217230.5840 68.4876 -146.0651 -102.0706 530389.5342 -146.0651 -102.0706 PRESSURE: 8440 -223.914 81.1016 -75.3546 84.0719 -93.2687 0.0262911 -91.2318 -17.8431 110.786 GPRESSURE: 8440 -157.248 44.1936 -91.9817 119.566 -71.4323 6.64834 -66.9618 -30.2154 156.112 PRESSAVG: 8440 -84.6687 49.0575 0.487043 57.2395 -32.1333 28.3811 -13.4262 32.9541 113.119 GPRESSAVG: 8440 -86.4686 47.6535 -4.88769 63.6461 -32.6783 34.212 -9.80188 27.0678 114.985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8440 CPU: 25.0768, 0.0028569/step Wall: 25.0768, 0.0028569/step, 0.000444406 hours remaining, 204.175781 MB of memory in use. ENERGY: 8440 318.8109 1015.1434 1756.4204 46.6125 -259591.2776 31251.0644 75.2353 0.0000 7868.1053 -217259.8855 68.7141 -225127.9908 -217234.4857 68.6072 -68.7990 -24.1894 530071.3015 -1.2278 -1.3874 PRESSURE: 8480 -95.2258 95.0116 21.5738 68.713 -56.4064 30.0431 -4.49696 -3.90776 -73.5382 GPRESSURE: 8480 -62.6535 49.932 29.3103 93.8429 -9.55407 47.2102 -17.5635 -18.3285 -28.4207 PRESSAVG: 8480 -133.962 35.6657 -12.1853 16.7364 100.823 -20.814 -32.7429 -56.246 35.7752 GPRESSAVG: 8480 -136.033 27.5014 -14.9949 11.9228 105.698 -22.5093 -32.905 -50.0278 32.6339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8480 CPU: 25.1904, 0.00284024/step Wall: 25.1904, 0.00284024/step, 0.000410257 hours remaining, 204.175781 MB of memory in use. ENERGY: 8480 319.1403 1022.8431 1763.7588 49.2740 -259650.0046 31328.7360 73.8993 0.0000 7825.9485 -217266.4046 68.3460 -225092.3531 -217240.6457 68.6209 -75.0568 -33.5428 529928.0770 0.8789 0.7662 PRESSURE: 8520 -129.139 96.0401 74.106 81.8367 -4.86407 -1.11087 33.3539 23.6976 62.9423 GPRESSURE: 8520 -101.932 67.6518 110.155 107.469 31.997 21.2717 47.3305 26.2933 128.928 PRESSAVG: 8520 -69.3373 65.7968 -7.31488 49.3526 -4.85607 26.1264 -44.4986 19.0456 66.2073 GPRESSAVG: 8520 -69.2607 73.4261 -6.07487 50.091 -7.84832 29.4783 -44.5364 15.7428 69.5908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8520 CPU: 25.3041, 0.00284262/step Wall: 25.3041, 0.00284263/step, 0.000379017 hours remaining, 204.175781 MB of memory in use. ENERGY: 8520 335.2136 1013.0313 1764.9993 46.7060 -259832.8961 31528.7451 72.3969 0.0000 7840.6673 -217231.1365 68.4745 -225071.8038 -217206.9637 68.8190 -23.6870 19.6642 529590.1901 -2.6620 -2.5061 PRESSURE: 8560 -178.289 112.276 25.0644 101.403 3.68491 -0.604202 -1.9022 72.9606 -1.50473 GPRESSURE: 8560 -137.393 95.3021 14.9468 96.4626 36.9515 -23.2472 -54.5035 121.19 53.5317 PRESSAVG: 8560 -86.183 79.0873 66.9495 59.622 39.1105 39.5484 35.7769 97.048 42.0839 GPRESSAVG: 8560 -82.532 73.588 63.0473 62.4244 36.6793 29.125 34.5779 102.488 40.7559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8560 CPU: 25.4181, 0.00284951/step Wall: 25.4181, 0.00284951/step, 0.000348274 hours remaining, 204.175781 MB of memory in use. ENERGY: 8560 326.6435 1005.5243 1759.5286 50.4134 -259696.2711 31384.1224 74.2269 0.0000 7887.9496 -217207.8624 68.8874 -225095.8120 -217181.4730 68.8109 -58.7029 -15.6366 529593.5356 -1.6629 -1.6989 PRESSURE: 8600 -101.044 46.5184 -19.2276 69.6564 -11.8946 28.6218 -18.5937 79.7323 -131.104 GPRESSURE: 8600 -61.7406 63.6679 32.864 55.3597 31.2886 30.5937 -26.7403 98.3054 -83.6262 PRESSAVG: 8600 -0.970402 121.495 24.8848 127.5 29.0279 4.58803 12.1256 57.8508 -13.9208 GPRESSAVG: 8600 -5.20419 127.945 33.636 131.321 29.0587 8.31665 11.8646 58.6835 -9.41021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8600 CPU: 25.5327, 0.00286604/step Wall: 25.5327, 0.00286604/step, 0.000318448 hours remaining, 204.175781 MB of memory in use. ENERGY: 8600 335.5869 996.5426 1762.4937 48.0066 -259695.9174 31368.8261 70.6085 0.0000 7923.4560 -217190.3970 69.1975 -225113.8530 -217164.4381 68.9490 -81.3476 -38.0260 529905.4186 4.7122 4.8148 PRESSURE: 8640 47.4933 80.7779 142.477 126.543 85.5505 -54.6996 110.679 -15 102.695 GPRESSURE: 8640 96.0074 92.0801 97.9541 98.4101 131.592 -39.1219 72.3934 1.32794 139.507 PRESSAVG: 8640 -82.1102 28.2625 61.601 65.177 30.8748 25.4265 40.336 76.273 62.4762 GPRESSAVG: 8640 -79.3003 25.2423 57.5998 59.0541 31.8799 28.8612 41.4966 75.0528 58.2602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8640 CPU: 25.6463, 0.00283898/step Wall: 25.6463, 0.00283899/step, 0.000283899 hours remaining, 204.175781 MB of memory in use. ENERGY: 8640 339.3349 1030.1021 1763.9317 47.7826 -259848.1106 31518.7674 70.3014 0.0000 7901.9812 -217175.9092 69.0100 -225077.8903 -217149.7775 68.9068 78.5794 122.3688 529642.6050 3.7469 3.6133 PRESSURE: 8680 22.4165 -2.15809 18.2535 39.2345 13.8007 70.4291 -1.45596 98.4876 22.4124 GPRESSURE: 8680 62.3341 -15.7621 26.7738 10.1565 56.9197 43.3799 -16.1912 74.5054 74.2132 PRESSAVG: 8680 9.80989 9.87405 39.493 58.513 -14.1063 39.1308 3.22874 67.4417 -3.6843 GPRESSAVG: 8680 10.0224 10.2658 41.1865 58.817 -15.1615 36.879 5.46747 64.8786 -2.749 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8680 CPU: 25.7608, 0.00286218/step Wall: 25.7608, 0.00286218/step, 0.000254416 hours remaining, 204.175781 MB of memory in use. ENERGY: 8680 320.8322 1010.9188 1763.5501 49.1081 -259762.8089 31462.5987 73.4081 0.0000 7908.9910 -217173.4018 69.0712 -225082.3929 -217147.2464 69.0353 19.5432 64.4890 530072.3821 -2.6602 -2.6293 PRESSURE: 8720 -66.6903 26.9423 72.6998 31.9922 -107.693 13.2729 91.4445 34.8572 -13.1317 GPRESSURE: 8720 -6.77467 29.4017 67.2491 10.371 -86.9153 11.7064 73.8745 72.9498 43.544 PRESSAVG: 8720 -61.5857 30.9713 -15.3146 51.1828 -69.5676 -14.1561 -9.53567 23.5629 131.749 GPRESSAVG: 8720 -62.0137 30.9592 -21.3807 49.7509 -66.8182 -19.3113 -10.9267 25.1574 129.373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8720 CPU: 25.8744, 0.00284084/step Wall: 25.8744, 0.00284084/step, 0.000220954 hours remaining, 204.175781 MB of memory in use. ENERGY: 8720 346.8865 1015.6855 1760.7271 46.0028 -259632.1422 31314.2291 72.0859 0.0000 7930.0708 -217146.4545 69.2553 -225076.5253 -217119.6545 69.1413 -62.5051 -16.7153 530142.0470 0.1986 0.1803 PRESSURE: 8760 -21.9566 109.693 -3.99318 94.8274 28.7924 31.1356 0.938047 5.10513 34.2197 GPRESSURE: 8760 33.5291 70.249 47.064 111.488 56.8875 49.7502 5.73935 19.2717 80.6315 PRESSAVG: 8760 -35.29 55.2195 17.0882 48.2351 13.793 66.4635 35.2745 55.3842 37.2547 GPRESSAVG: 8760 -34.4539 58.9203 19.1488 49.5744 10.566 73.0041 37.9256 57.5974 39.8438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8760 CPU: 25.9886, 0.00285562/step Wall: 25.9886, 0.00285562/step, 0.000190375 hours remaining, 204.175781 MB of memory in use. ENERGY: 8760 336.5400 1025.7619 1750.5818 45.2778 -259790.5043 31464.1896 72.9579 0.0000 7947.2241 -217147.9713 69.4051 -225095.1954 -217122.5507 69.3662 13.6852 57.0160 529529.7371 5.2526 5.3186 PRESSURE: 8800 -194.404 83.9232 -4.26143 70.1254 -172.733 27.5416 -20.7241 23.7051 -32.3339 GPRESSURE: 8800 -134.544 75.9482 -8.94004 27.0683 -146.444 37.6089 -18.8015 42.2531 17.8291 PRESSAVG: 8800 -84.4482 64.4765 12.5115 54.4754 -66.8368 -22.5804 -1.61274 -32.1928 180.855 GPRESSAVG: 8800 -80.1524 63.4172 15.8682 51.5056 -68.2061 -23.7655 -3.80866 -36.4621 178.83 TIMING: 8800 CPU: 26.1031, 0.00286217/step Wall: 26.1031, 0.00286216/step, 0.000159009 hours remaining, 204.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8800 330.4423 1006.9373 1762.6239 53.0403 -259533.9042 31224.8010 75.2420 0.0000 7962.2170 -217118.6005 69.5360 -225080.8175 -217092.9620 69.3287 -133.1568 -87.7195 529935.4239 9.8566 10.1573 PRESSURE: 8840 -140.013 24.6714 -1.06702 -1.01397 -65.3305 -0.191516 -1.95222 10.5038 -32.628 GPRESSURE: 8840 -108.285 22.8175 -34.2471 39.0711 -25.8103 -20.4727 30.3933 33.0902 28.6657 PRESSAVG: 8840 -117.2 72.3063 -40.5494 51.8384 14.6947 12.6363 -46.71 16.4062 77.2275 GPRESSAVG: 8840 -122.021 65.7915 -39.0939 58.7527 16.9084 8.39799 -46.887 24.1826 79.8639 TIMING: 8840 CPU: 26.2169, 0.00284414/step Wall: 26.2169, 0.00284414/step, 0.000126406 hours remaining, 204.175781 MB of memory in use. ENERGY: 8840 341.5125 1013.1701 1758.9081 43.3070 -259627.0414 31306.2110 74.4879 0.0000 7966.4378 -217123.0071 69.5729 -225089.4449 -217096.1278 69.4849 -79.3238 -35.1433 529708.6332 -8.4260 -8.4161 PRESSURE: 8880 -78.5284 60.1353 -46.6457 7.47397 -110.337 137.145 -42.8899 142.551 124.332 GPRESSURE: 8880 -32.1365 66.7129 -49.4081 -20.7307 -60.2177 102.676 -33.9464 173.884 168.378 PRESSAVG: 8880 -24.0472 62.5837 21.3206 22.0167 -37.6629 44.7044 19.7341 53.1072 65.1559 GPRESSAVG: 8880 -19.9338 70.3286 17.1524 16.652 -35.2613 48.4167 22.6819 45.9759 59.3047 TIMING: 8880 CPU: 26.3304, 0.00283689/step Wall: 26.3304, 0.00283689/step, 9.45631e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 8880 341.5855 1008.3704 1761.2109 45.5803 -259590.3552 31320.5410 76.0482 0.0000 7898.6028 -217138.4161 68.9805 -225037.0189 -217112.9974 69.3277 -21.5112 25.3413 529504.9402 1.1486 1.3699 PRESSURE: 8920 -10.3958 135.937 -46.3896 59.7725 -69.7267 55.581 -44.0213 100.255 -30.8722 GPRESSURE: 8920 46.7929 202.332 -39.2912 60.6885 -28.7399 65.3812 -68.2542 110.666 10.5442 PRESSAVG: 8920 -97.8607 81.9771 -52.0437 14.7336 -35.7071 27.3536 -49.1184 55.4569 159.677 GPRESSAVG: 8920 -99.0366 77.294 -47.0031 17.9569 -36.4048 31.1531 -53.4567 55.8719 161.964 TIMING: 8920 CPU: 26.4445, 0.00285262/step Wall: 26.4445, 0.00285262/step, 6.33917e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 8920 321.0745 1034.4902 1752.8197 49.4977 -259572.0057 31304.5952 79.7347 0.0000 7896.3849 -217133.4088 68.9611 -225029.7937 -217107.7755 69.2314 -36.9982 9.5324 529475.4908 8.7030 8.8410 PRESSURE: 8960 -162.375 144.297 -55.6835 67.3668 -151.161 -62.3352 -47.4575 -16.763 67.9572 GPRESSURE: 8960 -141.761 170.022 -75.9971 72.5337 -97.1047 -53.5735 -35.5062 -17.6864 127.673 PRESSAVG: 8960 -48.9171 201.606 -23.4047 125.526 -92.2651 23.6655 -12.6101 69.5973 145.249 GPRESSAVG: 8960 -50.8592 202.783 -28.8643 124.107 -93.3647 18.4399 -11.0429 69.2962 148.099 TIMING: 8960 CPU: 26.5585, 0.00285137/step Wall: 26.5585, 0.00285137/step, 3.16819e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 8960 332.5907 1024.8495 1765.6684 47.1348 -259597.1492 31244.0162 77.9322 0.0000 7993.4529 -217111.5045 69.8088 -225104.9574 -217085.4769 69.4576 -81.8597 -37.0643 529505.1722 1.3557 1.2918 PRESSURE: 9000 -89.3335 6.17197 22.1218 -27.3829 -166.764 -108 16.8495 -67.9689 90.1227 GPRESSURE: 9000 -29.3788 -27.3199 46.8659 15.7838 -129.825 -108.064 -0.670726 -66.5224 126.314 PRESSAVG: 9000 -74.4615 78.8071 -4.04243 30.7661 -44.1299 -47.3869 -4.60177 -13.1761 131.448 GPRESSAVG: 9000 -73.8835 78.3626 -2.6718 31.6375 -45.5981 -45.9423 -5.6694 -14.4232 132.477 TIMING: 9000 CPU: 26.6728, 0.00285647/step Wall: 26.6728, 0.00285647/step, 0 hours remaining, 204.175781 MB of memory in use. ENERGY: 9000 329.3110 1015.1204 1763.7888 48.1285 -259763.3653 31401.8072 75.0046 0.0000 8013.8400 -217116.3647 69.9869 -225130.2047 -217089.8526 69.7000 -55.3250 -10.9634 529766.8655 4.2856 4.3318 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 0.095 seconds, 204.176 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 -91.7531 7.34862 21.7412 -26.206 -167.626 -107.892 16.4689 -67.8608 88.6488 GPRESSURE: 9000 -29.3165 -27.4098 47.0065 15.6942 -129.994 -108.058 -0.530201 -66.5159 126.492 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 9000 329.3110 1015.1204 1763.7888 48.1285 -259763.3652 31401.8073 75.0046 0.0000 8013.5968 -217116.6078 69.9847 -225130.2045 -217090.5553 69.9847 -56.9102 -10.9396 529766.8655 -56.9102 -10.9396 PRESSURE: 9040 -39.5098 70.5265 -21.3306 72.2402 -52.2455 50.6893 27.9349 96.1589 2.57853 GPRESSURE: 9040 -3.7896 55.1767 -24.1894 68.0187 -16.7004 32.3552 40.5425 119.067 63.9157 PRESSAVG: 9040 -65.7446 100.851 -32.8127 82.7475 -51.8902 -27.0758 -16.6726 19.4053 86.1173 GPRESSAVG: 9040 -65.8001 105.338 -37.5646 79.7048 -51.837 -25.0946 -16.3664 20.7249 85.4615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9040 CPU: 27.0556, 0.00282673/step Wall: 27.0556, 0.00282673/step, 0.000439714 hours remaining, 204.175781 MB of memory in use. ENERGY: 9040 325.3096 1041.8722 1755.3693 48.9076 -259730.8580 31392.9369 74.3211 0.0000 8000.9298 -217091.2116 69.8741 -225092.1414 -217064.3562 69.6269 -29.7256 14.4752 529895.5373 -10.5058 -10.7252 PRESSURE: 9080 36.772 28.7879 -4.07099 48.6275 48.2809 -23.5166 56.8227 73.7392 -2.33877 GPRESSURE: 9080 54.6065 34.5246 -10.4005 26.4083 104.789 11.3905 25.6382 56.9343 65.1001 PRESSAVG: 9080 -47.5736 -19.0958 -105.545 -3.30178 39.404 5.38267 -45.9836 77.9988 28.1859 GPRESSAVG: 9080 -48.6002 -22.2881 -99.4436 -5.46251 40.8179 5.744 -47.4009 74.3016 27.4797 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9080 CPU: 27.1692, 0.00283933/step Wall: 27.1692, 0.00283933/step, 0.000410126 hours remaining, 204.175781 MB of memory in use. ENERGY: 9080 323.4587 1021.9841 1748.7432 44.8442 -259734.3652 31468.0518 76.7104 0.0000 7972.3459 -217078.2269 69.6245 -225050.5728 -217051.6829 69.6791 27.5714 74.8319 529759.9908 6.6721 6.5658 PRESSURE: 9120 -56.0303 76.5977 -50.9958 78.2451 89.3714 -26.5273 5.58779 53.419 209.075 GPRESSURE: 9120 -4.06781 133.764 -76.4973 62.9423 114.894 -7.53082 23.0084 36.1364 268.507 PRESSAVG: 9120 -72.7912 33.3479 -18.7751 41.5771 -25.4831 -47.3104 43.5626 41.5089 70.1272 GPRESSAVG: 9120 -71.3715 35.2465 -24.6223 42.7494 -27.3429 -44.1602 43.2059 44.5778 70.0212 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9120 CPU: 27.2832, 0.0028496/step Wall: 27.2832, 0.0028496/step, 0.000379947 hours remaining, 204.175781 MB of memory in use. ENERGY: 9120 323.1572 1006.0439 1753.3857 54.0249 -259667.1434 31447.2429 77.7936 0.0000 7943.4629 -217062.0325 69.3722 -225005.4954 -217036.6525 69.7392 80.8053 126.4444 529492.0643 -9.3824 -9.5644 PRESSURE: 9160 -69.7123 -11.5359 -39.3483 -6.69133 5.40943 0.141326 6.81027 39.4072 86.1328 GPRESSURE: 9160 -17.3795 2.43594 -34.6413 -39.6218 42.766 18.6551 10.4593 15.1046 129.155 PRESSAVG: 9160 -65.9086 5.17575 -54.9157 11.1013 -21.4908 35.5488 0.111246 101.189 73.46 GPRESSAVG: 9160 -64.1966 6.9161 -56.3703 10.5349 -22.5112 34.8328 9.16976 98.2451 73.2585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9160 CPU: 27.3972, 0.00285124/step Wall: 27.3972, 0.00285124/step, 0.000348485 hours remaining, 204.175781 MB of memory in use. ENERGY: 9160 323.7611 1012.7187 1765.8749 46.5842 -259705.1005 31386.6075 76.5133 0.0000 8026.2397 -217066.8011 70.0951 -225093.0408 -217040.3035 69.8385 7.2766 51.5137 529703.0848 -4.6464 -4.4831 PRESSURE: 9200 102.789 67.0658 -31.2348 69.667 -22.1385 73.2892 -18.4689 4.69995 189.974 GPRESSURE: 9200 148.612 37.8144 1.5008 88.9396 19.6299 73.3468 -44.6792 -17.2667 239.701 PRESSAVG: 9200 -25.3535 45.0111 -91.8004 48.0569 -21.1619 20.3797 -69.6924 6.25078 18.4115 GPRESSAVG: 9200 -25.7165 40.528 -85.3121 55.2414 -20.0379 16.9971 -73.8411 10.8453 17.7954 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9200 CPU: 27.5112, 0.0028485/step Wall: 27.5112, 0.0028485/step, 0.0003165 hours remaining, 204.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9200 335.8781 1041.0460 1765.1675 52.9723 -259916.8580 31596.0622 74.0190 0.0000 7997.2876 -217054.4254 69.8423 -225051.7130 -217027.9717 69.7910 90.2082 135.9811 529547.6341 -9.3680 -9.3197 PRESSURE: 9240 93.9695 24.1414 6.05873 37.4549 -121.395 154.105 5.69676 60.9875 56.1022 GPRESSURE: 9240 140.676 -18.3258 -12.0801 11.6745 -108.402 133.139 -18.4116 54.1159 131.196 PRESSAVG: 9240 15.0676 26.204 -9.63504 28.8096 -115.366 131.03 -7.03347 42.5142 102.436 GPRESSAVG: 9240 14.9022 22.6552 -7.53897 26.2034 -116.717 128.961 -12.2379 39.2357 103.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9240 CPU: 27.6247, 0.00283947/step Wall: 27.6247, 0.00283947/step, 0.000283947 hours remaining, 204.175781 MB of memory in use. ENERGY: 9240 323.0176 1030.6500 1760.8125 54.0298 -259666.7049 31391.2265 73.2589 0.0000 7983.9058 -217049.8038 69.7254 -225033.7096 -217023.8626 69.8809 9.5590 54.4898 529652.6497 0.7126 0.5315 PRESSURE: 9280 -71.3562 18.7385 -106.945 19.5837 2.08876 17.4738 -60.5295 -18.3796 103.068 GPRESSURE: 9280 -24.7759 72.0492 -93.6558 15.9793 56.7415 -25.0551 -75.4144 -8.8156 131.319 PRESSAVG: 9280 -6.79466 57.8945 -44.4668 63.5173 -58.8928 106.028 -24.324 40.9757 41.7356 GPRESSAVG: 9280 -6.73788 60.9463 -45.3778 62.155 -56.4085 107.753 -24.2533 41.5044 39.2901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9280 CPU: 27.738, 0.002832/step Wall: 27.738, 0.002832/step, 0.000251734 hours remaining, 204.175781 MB of memory in use. ENERGY: 9280 327.0107 1039.8913 1761.1819 49.8280 -259707.8692 31409.2076 77.4387 0.0000 7998.7662 -217044.5449 69.8552 -225043.3111 -217016.2143 69.9597 11.2668 54.4281 529567.6630 -7.9840 -7.9521 PRESSURE: 9320 -125.203 5.05063 -79.3119 27.6015 -103.26 -21.2321 -14.7081 -24.4897 -119.297 GPRESSURE: 9320 -66.0949 22.2644 -60.032 7.65603 -77.0398 -34.8806 -14.5609 -21.8913 -72.5578 PRESSAVG: 9320 -46.6701 24.5141 -107.996 37.2211 -44.6587 -2.811 -44.8349 -21.2326 116.421 GPRESSAVG: 9320 -47.1995 26.9943 -107.132 33.1591 -45.4265 -2.5724 -45.0429 -18.9987 116.861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9320 CPU: 27.8515, 0.0028378/step Wall: 27.8515, 0.0028378/step, 0.000220717 hours remaining, 204.175781 MB of memory in use. ENERGY: 9320 333.9785 1030.7106 1763.6646 45.8210 -259491.3383 31199.3653 76.1852 0.0000 8017.9484 -217023.6648 70.0227 -225041.6132 -216997.8400 70.1404 -115.9196 -71.8975 529966.6331 8.3640 8.0785 PRESSURE: 9360 -58.1053 116.677 -55.4264 147.548 -56.954 -116.054 26.1748 -93.8639 132.976 GPRESSURE: 9360 -12.9868 68.6589 -75.2676 160.125 -6.83011 -68.0369 35.8575 -156.883 166.708 PRESSAVG: 9360 -51.2387 67.2183 -81.1104 97.5827 31.4256 -47.9724 -6.57282 -34.9591 14.5538 GPRESSAVG: 9360 -50.8508 69.7142 -83.5685 97.7845 29.7692 -50.6777 -1.89001 -28.5163 16.2985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9360 CPU: 27.9646, 0.00282617/step Wall: 27.9646, 0.00282617/step, 0.000188412 hours remaining, 204.175781 MB of memory in use. ENERGY: 9360 325.1129 1018.4411 1763.1412 48.7142 -259697.7758 31393.1888 76.1716 0.0000 8033.2370 -217039.7689 70.1563 -225073.0059 -217013.5050 70.1513 5.9723 48.9639 529503.5042 -1.7531 -1.5944 PRESSURE: 9400 -119.04 1.83972 25.1359 -0.412397 -119.252 -46.5391 72.5763 7.33062 -86.6331 GPRESSURE: 9400 -92.7197 -28.5183 17.8845 68.3285 -72.6184 -66.8191 92.0329 -14.3001 -25.6686 PRESSAVG: 9400 -33.3557 100.458 -89.7133 115.675 -92.0066 -72.9174 -23.3871 -36.5692 118.942 GPRESSAVG: 9400 -35.1121 93.9861 -89.5621 123.912 -90.2882 -69.0968 -23.3616 -42.4054 118.993 TIMING: 9400 CPU: 28.0779, 0.00283424/step Wall: 28.0779, 0.00283424/step, 0.000157458 hours remaining, 204.175781 MB of memory in use. ENERGY: 9400 336.6000 1021.3098 1768.5282 48.9148 -259603.4449 31288.0859 70.9925 0.0000 8040.6850 -217028.3287 70.2213 -225069.0137 -217003.4092 69.9702 -108.3084 -63.6689 529605.3883 -2.1402 -2.1357 PRESSURE: 9440 26.5936 41.8142 -24.2009 0.829391 -162.918 -154.43 -15.3479 -48.3512 57.3057 GPRESSURE: 9440 51.9872 40.5418 -21.9892 -36.8945 -108.435 -133.895 2.05074 -24.5119 119.453 PRESSAVG: 9440 -31.9018 105.098 15.5698 80.934 -52.3227 -69.1534 38.857 16.2079 92.4408 GPRESSAVG: 9440 -31.6275 105.282 14.3645 76.2063 -49.835 -64.2342 37.4709 11.1005 90.6676 TIMING: 9440 CPU: 28.1902, 0.00280517/step Wall: 28.1902, 0.00280517/step, 0.000124674 hours remaining, 204.175781 MB of memory in use. ENERGY: 9440 323.4590 1026.6499 1762.8316 44.2038 -259659.3377 31352.4649 70.4636 0.0000 8070.7808 -217008.4842 70.4841 -225079.2649 -216982.1048 70.1719 -26.3396 21.0019 529502.6238 2.7388 3.0684 PRESSURE: 9480 -27.193 81.4272 -44.8368 30.0583 51.9343 91.2408 -22.6525 153.641 107.68 GPRESSURE: 9480 10.1367 107.532 -59.3994 48.314 82.236 59.8229 -40.4195 170.558 175.994 PRESSAVG: 9480 -22.1864 57.026 -55.6832 11.3355 -21.921 3.46371 -44.8068 84.2332 22.2344 GPRESSAVG: 9480 -22.1536 59.1649 -56.9826 5.93266 -21.1807 -5.77486 -42.859 84.2148 22.4739 TIMING: 9480 CPU: 28.3043, 0.00285433/step Wall: 28.3043, 0.00285433/step, 9.51443e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 9480 334.9595 1013.6206 1758.3970 51.2299 -259724.8210 31466.8236 74.4350 0.0000 8046.5145 -216978.8409 70.2722 -225025.3554 -216953.5805 70.3948 44.1405 89.4555 528970.2533 -7.2910 -6.9535 PRESSURE: 9520 -49.7928 213.67 -91.5995 152.181 -29.9253 103.753 -79.6398 150.344 128.213 GPRESSURE: 9520 -5.14305 143.544 -76.7831 166.546 2.68421 85.6908 -98.3837 169.722 181.62 PRESSAVG: 9520 2.28429 135.913 -8.74449 78.362 -86.3753 85.4755 10.092 138.689 89.1181 GPRESSAVG: 9520 4.66935 134.208 -8.3603 84.3122 -87.8235 83.6804 9.62323 139.56 88.5203 TIMING: 9520 CPU: 28.4173, 0.00282532/step Wall: 28.4173, 0.00282532/step, 6.2785e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 9520 330.9622 1017.6777 1756.2904 48.3725 -259618.6395 31385.6714 73.5423 0.0000 8057.2589 -216948.8641 70.3660 -225006.1230 -216921.6506 70.4762 16.1650 59.7205 529293.2764 1.6757 1.7887 PRESSURE: 9560 85.5037 2.02801 -69.2177 -26.2698 16.1209 35.6459 -47.5197 32.6474 18.08 GPRESSURE: 9560 110.824 -24.9849 -70.6095 -3.96467 41.1249 19.5734 -58.0056 49.3389 102.517 PRESSAVG: 9560 -41.9843 85.9347 -79.588 40.1748 11.5925 90.5098 -57.8339 109.19 6.84695 GPRESSAVG: 9560 -44.9086 86.1785 -81.0982 37.9209 10.6255 95.2061 -61.8318 110.598 10.2361 TIMING: 9560 CPU: 28.5308, 0.00283531/step Wall: 28.5308, 0.00283531/step, 3.15035e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 9560 337.3465 1013.7652 1771.2209 45.9269 -259751.3803 31475.7081 73.2118 0.0000 8096.4540 -216937.7469 70.7083 -225034.2009 -216913.6684 70.5985 39.9015 84.8218 528973.3983 -7.8483 -8.0157 PRESSURE: 9600 -6.41053 104.974 52.7149 97.6605 66.0977 28.0032 6.41673 41.3086 56.8248 GPRESSURE: 9600 42.6906 114.953 116.63 84.8826 116.035 44.8402 -13.8395 10.3379 88.656 PRESSAVG: 9600 -3.94365 81.731 -23.6814 60.2706 -32.0701 59.4141 -37.7006 63.6823 26.9522 GPRESSAVG: 9600 -1.93607 85.033 -17.8046 59.675 -30.9379 57.1598 -38.8927 62.2515 23.8309 TIMING: 9600 CPU: 28.6441, 0.00283417/step Wall: 28.6441, 0.00283417/step, 0 hours remaining, 204.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9600 324.0331 1036.1473 1769.5466 48.4065 -259747.0996 31468.6702 78.5912 0.0000 8100.9154 -216920.7893 70.7473 -225021.7048 -216894.2211 70.5856 38.8373 82.4606 529177.9065 -3.0205 -3.0144 TCL: Setting parameter langevintemp to 75 TCL: Setting parameter langevinpistontemp to 75 TCL: Running for 600 steps PRESSURE: 9600 -7.46248 103.407 50.8718 96.0943 66.0576 28.8388 4.57329 42.1441 57.0808 GPRESSURE: 9600 42.6096 114.92 116.458 84.8499 116.174 44.9105 -14.0116 10.4081 88.5557 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 324.0331 1036.1473 1769.5466 48.4065 -259747.0991 31468.6701 78.5912 0.0000 8100.6648 -216921.0395 70.7451 -225021.7043 -216894.9476 70.7451 38.5586 82.4464 529177.9065 38.5586 82.4464 PRESSURE: 9640 -43.4392 102.401 82.559 106.557 -274.57 126.931 8.72108 143.435 84.5725 GPRESSURE: 9640 -25.7838 90.1845 61.3664 105.173 -199.531 138.662 -9.37168 124.823 114.243 PRESSAVG: 9640 -40.3674 124.355 49.3967 124.098 -33.1089 54.2112 -9.60346 68.2299 83.0521 GPRESSAVG: 9640 -40.5212 121.255 46.1377 123.296 -32.3993 56.5007 -7.14508 67.6856 82.7993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9640 CPU: 28.7654, 0.00286315/step Wall: 28.7654, 0.00286315/step, 0.000445379 hours remaining, 204.175781 MB of memory in use. ENERGY: 9640 340.6319 1024.6670 1764.7369 50.2518 -259653.7743 31386.2208 75.2001 0.0000 8119.2909 -216892.7750 70.9078 -225012.0658 -216867.0376 70.7060 -77.8122 -37.0239 529748.1803 3.1919 3.2929 PRESSURE: 9680 -95.1758 75.2716 34.8353 65.3997 93.8439 64.245 -18.5323 69.9647 -53.2901 GPRESSURE: 9680 -49.1968 53.3366 4.79358 80.8961 136.353 98.6738 -28.3934 43.1415 -8.13126 PRESSAVG: 9680 -58.4391 111.458 39.8447 110.875 0.873705 133.669 -17.7273 143.3 67.9356 GPRESSAVG: 9680 -57.0285 114.38 41.2308 114.035 0.00187491 134.285 -17.7082 146.627 67.5814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9680 CPU: 28.8786, 0.00282968/step Wall: 28.8786, 0.00282968/step, 0.000408732 hours remaining, 204.175781 MB of memory in use. ENERGY: 9680 320.7789 1039.6116 1764.5600 51.5195 -259696.2818 31446.5594 76.7746 0.0000 8126.1315 -216870.3462 70.9675 -224996.4777 -216844.4567 70.9499 -18.2074 26.3417 529716.7190 3.4567 3.5182 PRESSURE: 9720 11.0515 48.7296 38.2272 34.9366 -135.657 137.952 -19.9828 130.611 177.388 GPRESSURE: 9720 10.5149 79.5438 14.8208 -22.0733 -64.8859 138.583 -7.25146 126.685 237.864 PRESSAVG: 9720 25.116 104.636 43.3107 95.2681 -70.7673 110.195 -13.0167 107.106 41.233 GPRESSAVG: 9720 21.5756 100.877 41.1963 94.8129 -71.8158 110.037 -9.49032 110.246 46.1765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9720 CPU: 28.9928, 0.00285421/step Wall: 28.9928, 0.00285421/step, 0.000380562 hours remaining, 204.175781 MB of memory in use. ENERGY: 9720 331.9712 1032.9387 1755.9108 49.5852 -259683.1217 31417.2114 74.9135 0.0000 8153.9983 -216866.5925 71.2109 -225020.5908 -216840.7427 71.0256 17.5942 61.1644 529548.9573 -1.4728 -1.3546 PRESSURE: 9760 -140.753 50.7019 13.8397 25.5447 -34.1286 -78.8298 -14.9691 -39.079 215.659 GPRESSURE: 9760 -64.8301 52.7852 5.57889 31.0558 1.81744 -48.4644 20.0171 -27.7068 242.583 PRESSAVG: 9760 -48.6311 106.202 58.8662 81.8046 -21.8257 37.5311 8.91038 48.1402 98.1872 GPRESSAVG: 9760 -49.3122 107.879 54.3745 80.0439 -20.351 34.451 8.46617 44.4507 97.6072 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9760 CPU: 29.1048, 0.00280178/step Wall: 29.1048, 0.00280178/step, 0.00034244 hours remaining, 204.175781 MB of memory in use. ENERGY: 9760 337.7938 1035.6458 1767.7503 47.9551 -259615.7160 31389.8997 73.8409 0.0000 8115.3530 -216847.4774 70.8734 -224962.8305 -216822.0886 71.0273 13.5924 59.8568 529377.5343 9.2435 9.3147 PRESSURE: 9800 134.296 76.5923 -37.0116 64.0264 167.797 58.5165 -56.7305 114.307 258.051 GPRESSURE: 9800 182.209 108.134 -22.046 30.8295 210.379 81.3069 -60.6579 86.0481 305.829 PRESSAVG: 9800 -12.2887 105.193 6.38296 83.6298 -69.6186 -37.5265 -12.0513 21.0481 72.5197 GPRESSAVG: 9800 -9.97976 103.512 14.955 80.9304 -68.9156 -39.8963 -13.9898 25.7322 69.5523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9800 CPU: 29.2196, 0.00286767/step Wall: 29.2196, 0.00286767/step, 0.00031863 hours remaining, 204.175781 MB of memory in use. ENERGY: 9800 324.2978 1028.8665 1757.0199 49.2356 -259754.1815 31549.1863 73.4498 0.0000 8132.1972 -216839.9284 71.0205 -224972.1256 -216813.3991 71.0733 186.7145 232.8057 528829.8317 -3.1292 -3.1144 PRESSURE: 9840 -181.248 33.7223 54.9142 36.1265 48.5943 32.4936 34.4877 70.2943 104.67 GPRESSURE: 9840 -121.185 46.8407 57.7019 35.383 64.9684 30.4562 1.19865 93.9235 161.353 PRESSAVG: 9840 -145.517 80.0528 28.0082 71.5505 33.2742 -11.3405 6.5471 40.4602 120.696 GPRESSAVG: 9840 -145.219 80.2891 27.926 76.348 30.5415 -9.83538 2.03882 41.2588 123.037 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9840 CPU: 29.3335, 0.00284874/step Wall: 29.3335, 0.00284874/step, 0.000284874 hours remaining, 204.175781 MB of memory in use. ENERGY: 9840 335.8648 1040.1987 1762.2514 46.1076 -259591.0884 31335.2894 72.5898 0.0000 8162.9010 -216835.8858 71.2886 -224998.7868 -216808.1234 71.0343 -9.3278 35.0455 529122.8113 2.8178 2.7864 PRESSURE: 9880 -95.4019 95.1936 32.8997 105.634 -146.708 53.043 8.8269 59.5725 -11.4638 GPRESSURE: 9880 -98.467 74.802 13.5597 89.7403 -78.4422 86.1114 33.7349 8.92672 60.6674 PRESSAVG: 9880 -31.9238 54.6451 -58.9752 65.0832 -50.8159 35.5345 -78.8662 46.8168 52.4898 GPRESSAVG: 9880 -33.8995 54.0185 -65.591 65.6131 -47.1796 39.5912 -73.3058 44.74 51.048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9880 CPU: 29.4468, 0.00283151/step Wall: 29.4468, 0.00283151/step, 0.00025169 hours remaining, 204.175781 MB of memory in use. ENERGY: 9880 332.8961 1024.3710 1771.5126 48.3444 -259549.4752 31295.6595 72.6676 0.0000 8171.7167 -216832.3072 71.3656 -225004.0239 -216804.4691 71.2149 -84.5247 -38.7473 529413.9521 -10.0833 -10.0104 PRESSURE: 9920 -110.351 74.3118 -23.1003 68.1532 -54.6299 -21.9025 -52.428 15.1091 12.1617 GPRESSURE: 9920 -44.0732 91.6969 -25.3922 54.836 -30.8122 -16.8844 -74.2228 24.0248 47.3717 PRESSAVG: 9920 -13.2972 80.93 -0.361263 80.8771 -40.1458 18.7393 -28.9312 48.8181 25.0477 GPRESSAVG: 9920 -11.8691 79.8001 -2.24943 77.6156 -41.1438 24.8784 -31.8285 48.2261 24.4201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9920 CPU: 29.5594, 0.00281472/step Wall: 29.5594, 0.00281472/step, 0.000218922 hours remaining, 204.175781 MB of memory in use. ENERGY: 9920 330.1280 1030.6056 1770.4998 49.9897 -259530.8385 31287.9719 75.6767 0.0000 8135.1582 -216850.8087 71.0464 -224985.9668 -216825.1347 71.1732 -50.9398 -9.1712 529296.6772 -9.4651 -9.5309 PRESSURE: 9960 -81.8053 64.8732 -80.322 54.725 -79.9012 -94.6044 -90.2713 -38.3565 -36.1885 GPRESSURE: 9960 -47.4892 22.3584 -81.9681 87.6213 -26.9914 -127.579 -88.666 -63.4019 6.00251 PRESSAVG: 9960 -46.1876 67.1542 -72.6456 60.9793 22.8855 -61.5905 -100.809 -7.9669 42.7968 GPRESSAVG: 9960 -47.2896 72.9526 -67.9216 61.1629 24.3217 -71.0537 -102.152 -5.39152 42.6236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9960 CPU: 29.6735, 0.00285419/step Wall: 29.6735, 0.00285419/step, 0.000190279 hours remaining, 204.175781 MB of memory in use. ENERGY: 9960 345.1446 1040.4234 1751.8121 48.8858 -259433.1267 31240.3965 75.3835 0.0000 8101.0773 -216830.0035 70.7487 -224931.0808 -216805.0098 71.0994 -65.9650 -22.8260 529141.0067 6.4982 6.5519 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 0.035 seconds, 204.176 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10000 -95.5432 161.825 -81.9506 160.919 -163.318 -51.5676 -42.8117 -14.8757 -135.199 GPRESSURE: 10000 -34.6708 160.336 -69.7762 158.831 -125.063 -62.1723 -50.1128 -8.95892 -104.863 PRESSAVG: 10000 40.8141 125.116 -55.1839 116.849 -54.9675 -24.5874 -42.186 21.4059 16.8296 GPRESSAVG: 10000 42.8111 120.555 -57.6318 113.765 -55.3388 -19.8238 -39.5026 15.7388 16.0718 TIMING: 10000 CPU: 29.8286, 0.0038766/step Wall: 29.8286, 0.0038766/step, 0.000215367 hours remaining, 204.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 332.5719 1034.2840 1756.1681 46.8619 -259406.6046 31143.8390 72.3686 0.0000 8189.2778 -216831.2333 71.5190 -225020.5111 -216804.2278 71.1530 -131.3534 -88.1989 529335.8071 0.8921 1.1814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 PRESSURE: 10040 -134.712 128.634 -90.3362 117.213 -71.5418 59.9159 -37.7945 75.381 11.9155 GPRESSURE: 10040 -117.209 161.936 -109.953 111.813 -14.871 63.7449 -69.0651 83.1266 65.8187 PRESSAVG: 10040 -7.96782 90.6531 -73.0464 86.604 43.887 0.909718 -21.1474 29.1726 -3.14582 GPRESSAVG: 10040 -5.76473 87.5998 -73.9761 94.8853 45.9644 -3.03422 -23.1178 30.3244 -7.82947 TIMING: 10040 CPU: 29.945, 0.00290972/step Wall: 29.945, 0.00290972/step, 0.000129321 hours remaining, 204.175781 MB of memory in use. ENERGY: 10040 344.1078 1043.1089 1773.6590 53.3350 -259600.4261 31337.8197 76.6208 0.0000 8158.0605 -216813.7144 71.2464 -224971.7750 -216788.1834 71.4657 -64.7794 -22.0870 529134.4548 10.9245 10.7901 PRESSURE: 10080 -102.249 43.0051 -73.7158 41.8861 91.8054 107.435 28.5323 68.7695 -86.3546 GPRESSURE: 10080 -75.113 23.2935 -39.3572 56.6964 129.047 105.873 20.9741 61.2076 -13.6705 PRESSAVG: 10080 -47.2546 117.704 -156.513 107.349 11.4108 54.6536 -81.0477 40.2888 42.7075 GPRESSAVG: 10080 -51.5585 121.849 -155.711 103.781 9.48273 57.6255 -80.3131 37.1372 49.1701 TIMING: 10080 CPU: 30.0596, 0.00286442/step Wall: 30.0596, 0.00286442/step, 9.54807e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 10080 351.0174 1027.4975 1751.9823 50.8109 -259620.6499 31394.9303 75.0045 0.0000 8179.2082 -216790.1988 71.4311 -224969.4070 -216763.6149 71.6529 -32.2661 13.4210 529276.6881 2.2879 2.3648 PRESSURE: 10120 -127.92 103.508 -119.257 111.695 -236.738 75.9133 -5.90226 37.3369 -47.7779 GPRESSURE: 10120 -75.5772 188.398 -152.264 71.637 -185.544 63.3026 33.7834 34.2918 -11.6163 PRESSAVG: 10120 -56.4017 109.029 -143.114 114.821 -33.3746 119.374 -28.8797 70.6187 70.4213 GPRESSAVG: 10120 -53.8 107.625 -144.387 116.145 -35.7098 117.07 -22.6467 75.8094 70.6542 TIMING: 10120 CPU: 30.1753, 0.00289359/step Wall: 30.1753, 0.00289359/step, 6.4302e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 10120 341.9214 1019.8363 1758.9330 50.0096 -259372.3370 31159.3008 76.1412 0.0000 8184.3837 -216781.8109 71.4763 -224966.1946 -216755.0314 71.4634 -137.4788 -90.9125 529599.9105 -6.4517 -6.2852 PRESSURE: 10160 -36.2876 -15.6319 -51.9357 17.3939 -95.9117 10.432 -2.76027 11.2996 -3.9381 GPRESSURE: 10160 -11.8989 -2.36787 -50.7411 -55.2757 -60.9806 -5.12264 -17.9636 -5.18755 73.7235 PRESSAVG: 10160 6.58524 27.781 -124.348 47.2227 -38.7491 108.495 -39.9512 82.3992 55.4021 GPRESSAVG: 10160 4.46142 33.0538 -121.478 42.9068 -38.5069 111.684 -45.636 75.0879 57.2621 TIMING: 10160 CPU: 30.2895, 0.00285465/step Wall: 30.2895, 0.00285465/step, 3.17184e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 10160 340.5187 1016.7316 1772.9926 48.6998 -259508.6663 31270.8221 72.8519 0.0000 8236.0251 -216750.0244 71.9273 -224986.0495 -216723.0510 71.6417 -45.3791 0.2813 529160.9303 7.7461 7.7389 PRESSURE: 10200 85.9913 -17.172 -24.2839 14.6152 -109.706 24.8003 -55.0544 88.6985 53.7036 GPRESSURE: 10200 148.833 -24.4648 -29.3679 40.8758 -67.3119 60.2984 -71.8026 75.4492 80.5465 PRESSAVG: 10200 -36.1974 6.24916 -9.14271 44.3823 -44.394 6.31017 -3.47955 49.8469 106.784 GPRESSAVG: 10200 -36.5226 4.8275 -11.7055 45.3292 -41.0839 1.66575 -3.24666 56.9034 103.636 TIMING: 10200 CPU: 30.4029, 0.00283531/step Wall: 30.4029, 0.00283531/step, 0 hours remaining, 204.175781 MB of memory in use. ENERGY: 10200 332.3280 1052.4982 1756.3474 51.4936 -259662.7342 31413.5763 77.0488 0.0000 8230.5128 -216748.9290 71.8791 -224979.4419 -216721.1092 71.7245 9.9963 54.0227 529049.6638 8.7309 8.6764 TCL: Setting parameter langevintemp to 76 TCL: Setting parameter langevinpistontemp to 76 TCL: Running for 600 steps PRESSURE: 10200 87.184 -19.8099 -24.6531 11.9772 -111.011 23.2347 -55.4233 87.1333 52.1398 GPRESSURE: 10200 149.066 -24.4089 -29.3091 40.9316 -67.3781 60.2778 -71.7435 75.4291 80.5674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 10200 332.3280 1052.4982 1756.3474 51.4936 -259662.7336 31413.5763 77.0488 0.0000 8230.2571 -216749.1842 71.8769 -224979.4412 -216722.3160 71.8769 9.4376 54.0849 529049.6638 9.4376 54.0849 PRESSURE: 10240 -54.6318 104.084 -10.1056 114.637 25.4525 7.99492 -53.5902 56.1188 222.578 GPRESSURE: 10240 -30.9223 91.7776 -30.6827 73.8434 92.9589 4.30393 -63.9012 65.108 262.807 PRESSAVG: 10240 -31.6377 47.6417 -59.538 66.1842 -54.8308 -17.9512 -96.0132 38.1314 91.5339 GPRESSAVG: 10240 -30.7708 46.6204 -58.1259 67.3905 -57.923 -20.0084 -93.1175 41.233 94.1693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10240 CPU: 30.5235, 0.00285058/step Wall: 30.5235, 0.00285058/step, 0.000443424 hours remaining, 204.175781 MB of memory in use. ENERGY: 10240 329.8235 1034.6241 1758.7863 54.3526 -259531.0830 31337.9716 76.3619 0.0000 8218.1127 -216721.0504 71.7708 -224939.1631 -216692.0770 71.8024 64.4662 108.2812 528945.9007 1.6885 1.8252 PRESSURE: 10280 -89.4488 75.2204 29.6495 57.2467 35.3719 -47.7212 -18.3823 -29.8131 225.178 GPRESSURE: 10280 -24.8925 89.0822 40.3765 41.2433 83.9855 -1.45239 -49.7269 -60.2535 246.895 PRESSAVG: 10280 -119.636 52.8629 23.8608 51.1932 -56.8425 -45.3072 -25.836 -10.5585 177.169 GPRESSAVG: 10280 -119.111 49.9256 21.6787 51.6689 -57.1436 -45.6014 -28.3004 -11.7459 177.199 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10280 CPU: 30.6365, 0.00282416/step Wall: 30.6365, 0.00282416/step, 0.000407934 hours remaining, 204.175781 MB of memory in use. ENERGY: 10280 329.8147 1035.9195 1762.6247 51.9694 -259591.9819 31362.4126 77.8505 0.0000 8266.2832 -216705.1073 72.1915 -224971.3905 -216678.7009 71.8885 57.0338 101.9961 529071.4699 0.2302 0.3148 PRESSURE: 10320 43.672 27.7541 33.3359 -13.3504 -12.7979 42.3828 -38.4847 -5.58858 144.884 GPRESSURE: 10320 89.4004 13.5844 113.774 -4.45796 40.7603 47.609 -81.6396 -27.1611 177.451 PRESSAVG: 10320 -23.9191 51.7671 -40.3056 21.5072 -23.8718 11.854 -96.983 3.32685 43.9554 GPRESSAVG: 10320 -25.948 54.7251 -37.276 21.4197 -20.8278 14.889 -96.5228 2.09409 41.715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10320 CPU: 30.7499, 0.00283598/step Wall: 30.7499, 0.00283598/step, 0.00037813 hours remaining, 204.175781 MB of memory in use. ENERGY: 10320 334.7439 1012.2789 1760.7312 48.2561 -259453.0518 31291.6737 81.6165 0.0000 8206.1501 -216717.6013 71.6663 -224923.7514 -216690.5128 71.8667 58.5861 102.5371 529262.7570 -1.2785 -1.6870 PRESSURE: 10360 -71.302 89.6288 -52.3151 56.7355 -77.487 60.2745 -119.628 -25.7543 108.828 GPRESSURE: 10360 -3.64069 101.291 -41.198 63.6758 -46.1487 50.7355 -127.978 -21.7897 149.224 PRESSAVG: 10360 1.96134 124.075 -6.54395 88.9837 -92.0742 97.39 -78.043 22.833 91.7955 GPRESSAVG: 10360 2.3883 119.599 -4.61995 91.0426 -89.8809 98.3185 -81.7119 18.6477 90.0462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10360 CPU: 30.8636, 0.00284105/step Wall: 30.8636, 0.00284105/step, 0.000347239 hours remaining, 204.175781 MB of memory in use. ENERGY: 10360 326.2832 1031.2720 1747.3308 47.8193 -259468.0605 31256.2937 76.3750 0.0000 8278.1801 -216704.5064 72.2954 -224982.6865 -216677.9424 71.9403 -13.3203 33.1447 529229.9311 0.5609 0.8512 PRESSURE: 10400 -150.256 77.7075 62.1375 75.2506 -51.6234 -15.9127 4.45124 -78.614 32.8965 GPRESSURE: 10400 -85.821 77.3616 20.0111 47.8235 -30.1969 -17.6938 44.5035 -88.1412 78.898 PRESSAVG: 10400 -70.7563 53.9153 4.14261 30.7746 -32.6307 32.1772 -62.5455 -46.5479 102.913 GPRESSAVG: 10400 -71.3819 58.959 4.05599 31.3703 -32.5242 30.4109 -57.3871 -42.8442 103.173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10400 CPU: 30.9762, 0.00281668/step Wall: 30.9762, 0.00281668/step, 0.000312965 hours remaining, 204.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10400 331.7272 1042.5583 1764.2765 46.4280 -259439.5146 31207.8363 73.4453 0.0000 8301.1577 -216672.0855 72.4961 -224973.2431 -216646.3255 72.1144 -56.3277 -12.3733 529319.8310 -0.1580 -0.2445 PRESSURE: 10440 -108.028 77.6852 -64.5076 96.0013 -42.9376 36.9454 -89.0188 67.1812 -13.7326 GPRESSURE: 10440 -67.8796 104.265 -18.1662 89.8001 33.8956 25.8631 -98.6706 104.947 6.66698 PRESSAVG: 10440 -51.5127 62.2711 -99.7922 74.9714 1.85696 21.065 -142.95 1.41277 31.2097 GPRESSAVG: 10440 -50.1909 63.6314 -100.942 75.3421 -0.476389 25.013 -146.661 -3.49917 32.4747 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10440 CPU: 31.0897, 0.00283585/step Wall: 31.0897, 0.00283585/step, 0.000283585 hours remaining, 204.175781 MB of memory in use. ENERGY: 10440 339.1326 1037.7719 1745.0212 47.1353 -259449.3141 31231.8116 75.3471 0.0000 8300.0204 -216673.0740 72.4861 -224973.0944 -216645.3100 72.2692 -54.8993 -9.1057 529187.5003 -6.1487 -6.0642 PRESSURE: 10480 -60.9308 35.3597 -19.0417 65.1878 -12.3007 -24.5542 -37.2854 34.4268 -70.8642 GPRESSURE: 10480 -24.1421 7.1664 13.7985 33.3655 13.9836 -56.0589 -95.5618 5.87456 -0.85007 PRESSAVG: 10480 -19.8937 58.8179 42.7528 86.251 19.5467 14.1582 15.1611 67.5413 5.64654 GPRESSAVG: 10480 -19.3953 56.5985 46.3238 81.3842 18.6576 9.63309 17.9818 73.7463 5.7046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10480 CPU: 31.2035, 0.00284683/step Wall: 31.2035, 0.00284683/step, 0.000253052 hours remaining, 204.175781 MB of memory in use. ENERGY: 10480 336.3352 1028.9719 1760.8136 49.5889 -259357.9172 31250.9929 73.0937 0.0000 8196.0238 -216662.0973 71.5779 -224858.1211 -216636.4411 72.0107 -48.0319 -3.6695 529252.8281 1.7665 1.6556 PRESSURE: 10520 39.1881 31.2146 -33.8399 26.927 42.4744 94.9154 8.9876 130.042 85.7882 GPRESSURE: 10520 52.3544 31.0432 -2.69569 21.5653 113.45 128.371 22.3199 148.546 132.91 PRESSAVG: 10520 -51.3231 24.1813 -82.629 33.3928 35.9397 6.78349 -68.2042 54.4707 -6.55675 GPRESSAVG: 10520 -52.0671 25.3833 -83.3035 33.6229 32.9449 6.29098 -68.4188 53.5467 -3.4103 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10520 CPU: 31.3178, 0.00285738/step Wall: 31.3178, 0.00285738/step, 0.000222241 hours remaining, 204.175781 MB of memory in use. ENERGY: 10520 326.8291 1037.6610 1761.8854 47.4714 -259552.8182 31387.3198 73.5518 0.0000 8263.8413 -216654.2584 72.1702 -224918.0997 -216627.1238 72.2083 55.8169 99.5714 528917.3635 -7.3134 -7.5108 PRESSURE: 10560 -50.0851 101.016 -90.4159 75.7993 -43.1484 70.5567 17.7717 94.2803 -45.4432 GPRESSURE: 10560 4.4552 32.6715 -104.984 111.245 -15.0288 29.1182 29.6725 99.9279 7.2564 PRESSAVG: 10560 7.37234 24.5168 -54.0514 14.7682 -28.8055 84.7436 25.7834 117.316 39.4 GPRESSAVG: 10560 6.00095 24.596 -55.039 17.9355 -27.398 87.9662 25.7725 119.421 40.421 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10560 CPU: 31.4321, 0.00285565/step Wall: 31.4321, 0.00285565/step, 0.000190377 hours remaining, 204.175781 MB of memory in use. ENERGY: 10560 333.9117 1032.6937 1756.8854 51.7817 -259302.5338 31158.9063 77.1464 0.0000 8251.4776 -216639.7310 72.0622 -224891.2086 -216613.0897 72.3184 -46.2256 -1.1057 528929.8234 5.9889 6.3413 PRESSURE: 10600 -107.885 45.3783 -30.1101 -6.87329 -66.145 132.919 72.9621 131.036 15.1959 GPRESSURE: 10600 -59.346 60.6691 39.3783 -23.8328 -23.7766 128.262 50.9236 148.51 61.8939 PRESSAVG: 10600 -2.74601 134.489 -114.692 92.6433 -23.9345 14.819 3.94311 23.3077 27.1672 GPRESSAVG: 10600 -2.74425 136.841 -119.24 92.7479 -23.5579 12.2987 5.11995 25.7269 26.8036 TIMING: 10600 CPU: 31.5458, 0.00284226/step Wall: 31.5458, 0.00284226/step, 0.000157904 hours remaining, 204.175781 MB of memory in use. ENERGY: 10600 344.9314 1039.7452 1767.7957 52.3820 -259497.8590 31254.3223 80.7240 0.0000 8317.6148 -216640.3435 72.6398 -224957.9583 -216612.3278 72.4466 -52.9446 -7.0762 529137.0691 0.1622 0.1671 PRESSURE: 10640 -89.1048 129.369 -58.6832 98.0306 -14.9227 104.285 -6.04975 99.0628 25.6614 GPRESSURE: 10640 -28.0125 167.288 -15.2436 64.963 31.371 78.0241 -21.3974 98.0128 59.4331 PRESSAVG: 10640 -35.1589 103.008 -84.4855 59.7164 -71.6328 105.221 -12.1252 96.7032 118.097 GPRESSAVG: 10640 -33.8048 101.747 -76.6362 59.5897 -70.3526 103.087 -12.6939 93.096 115.876 TIMING: 10640 CPU: 31.6599, 0.00285238/step Wall: 31.6599, 0.00285238/step, 0.000126772 hours remaining, 204.175781 MB of memory in use. ENERGY: 10640 325.5855 1026.0585 1760.0061 49.4274 -259424.0556 31266.3875 80.3033 0.0000 8297.8018 -216618.4856 72.4668 -224916.2874 -216592.2855 72.4808 -26.1220 20.9305 529342.5636 3.7685 3.9062 PRESSURE: 10680 -54.4199 104.401 -86.9988 93.5766 -134.173 102.628 -73.961 82.515 -104.172 GPRESSURE: 10680 -31.9208 85.6953 -107.872 119.41 -79.8581 116.353 -75.519 106.225 -47.5893 PRESSAVG: 10680 -73.9835 124.347 -65.3923 107.212 -11.8689 50.8203 -33.4777 41.1353 94.582 GPRESSAVG: 10680 -72.8968 123.582 -71.6397 105.401 -12.9998 53.7 -34.6791 41.5197 93.9902 TIMING: 10680 CPU: 31.7744, 0.00286357/step Wall: 31.7744, 0.00286357/step, 9.54523e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 10680 348.7227 1031.5718 1765.0070 49.9943 -259386.3698 31188.7808 79.0476 0.0000 8333.7886 -216589.4569 72.7810 -224923.2455 -216564.1043 72.5050 -97.5880 -53.1227 529508.0180 2.9098 2.6979 PRESSURE: 10720 -90.3799 47.658 -84.8412 55.0875 -105.341 121.163 -85.4387 78.9711 52.8414 GPRESSURE: 10720 -33.6354 27.1299 -78.5845 42.4713 -84.2504 97.9799 -69.7103 77.3949 110.32 PRESSAVG: 10720 -82.8821 68.1357 -20.1406 67.2937 -30.3666 92.0563 -19.6469 62.3584 114.043 GPRESSAVG: 10720 -83.9617 66.3066 -21.584 66.7554 -30.226 93.7448 -16.4731 60.8324 115.091 TIMING: 10720 CPU: 31.8886, 0.00285468/step Wall: 31.8886, 0.00285468/step, 6.34374e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 10720 333.9355 1025.6871 1765.7327 54.4782 -259480.8961 31309.8449 79.1787 0.0000 8328.2135 -216583.8255 72.7324 -224912.0390 -216556.0901 72.7428 -47.6265 -2.5221 529568.2286 0.2647 0.3012 PRESSURE: 10760 -111.792 67.7072 -40.212 58.6834 -93.4186 40.8596 -36.0677 -24.057 15.0125 GPRESSURE: 10760 -72.4521 72.3159 -17.1844 30.0213 -45.4988 86.2978 -49.6183 -40.3426 64.1323 PRESSAVG: 10760 -18.6421 85.5042 -49.4487 79.6193 -46.7767 85.308 -51.0757 24.4412 64.3835 GPRESSAVG: 10760 -14.7316 81.2514 -39.4654 81.1203 -49.191 89.0539 -55.5383 19.8916 61.4852 TIMING: 10760 CPU: 32.0025, 0.00284712/step Wall: 32.0025, 0.00284712/step, 3.16347e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 10760 332.0463 1020.4496 1769.4456 49.9966 -259404.7908 31263.0800 72.9754 0.0000 8316.7812 -216580.0161 72.6325 -224896.7973 -216553.4353 72.6659 -63.3993 -17.9395 529471.4711 -0.3451 -0.8125 PRESSURE: 10800 -72.7724 79.141 -114.001 44.2176 48.2366 88.1086 -113.701 62.2094 85.4458 GPRESSURE: 10800 -23.9204 87.016 -90.6284 35.1986 88.4967 61.2338 -156.051 59.0663 134.67 PRESSAVG: 10800 30.1441 52.433 -51.9184 30.0951 -61.0614 17.2933 -49.6687 -36.7543 35.2454 GPRESSAVG: 10800 25.1275 55.1751 -56.533 29.7903 -56.4059 14.9244 -45.9614 -34.664 36.1465 TIMING: 10800 CPU: 32.1162, 0.0028435/step Wall: 32.1162, 0.0028435/step, 0 hours remaining, 204.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10800 321.6359 1029.4547 1774.5600 49.5313 -259399.4004 31286.8829 72.4334 0.0000 8298.5512 -216566.3511 72.4733 -224864.9022 -216540.1510 72.8665 20.3033 66.4155 529549.8143 1.4427 1.6227 TCL: Setting parameter langevintemp to 77 TCL: Setting parameter langevinpistontemp to 77 TCL: Running for 600 steps PRESSURE: 10800 -71.2071 79.0521 -112.763 44.1287 49.5469 88.2353 -112.464 62.3365 86.8483 GPRESSURE: 10800 -24.1736 87.0346 -90.4782 35.2172 88.4077 61.1116 -155.901 58.9446 134.838 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 321.6359 1029.4547 1774.5600 49.5313 -259399.4008 31286.8829 72.4334 0.0000 8298.2903 -216566.6124 72.4710 -224864.9027 -216540.1397 72.4710 21.7294 66.3573 529549.8143 21.7294 66.3573 PRESSURE: 10840 -51.1872 50.1944 -43.3626 20.1041 -76.3332 -12.9571 -58.0295 42.5348 54.5944 GPRESSURE: 10840 8.81981 59.6853 -61.0508 38.9609 -26.977 -5.02202 -59.932 -4.56147 82.9429 PRESSAVG: 10840 -47.8114 65.1435 -59.1287 31.5815 48.7001 7.08571 -60.9237 19.168 -6.00534 GPRESSAVG: 10840 -45.9306 65.838 -64.2059 31.9678 45.7314 2.56816 -59.4208 17.365 -4.77759 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10840 CPU: 32.2381, 0.00287858/step Wall: 32.2381, 0.00287858/step, 0.000447779 hours remaining, 204.175781 MB of memory in use. ENERGY: 10840 331.8707 1008.7801 1770.1459 53.0252 -259393.6244 31253.6953 74.0476 0.0000 8358.2683 -216543.7913 72.9948 -224902.0596 -216516.5293 72.8913 -24.3087 21.5952 529552.8554 -1.7055 -1.6589 PRESSURE: 10880 -45.8421 76.1364 9.27956 51.1598 -57.3777 -62.9634 8.74577 -7.28707 -0.262776 GPRESSURE: 10880 -8.93882 70.445 24.1909 65.0364 -4.38632 -13.9748 -12.6097 -19.5448 40.0036 PRESSAVG: 10880 -88.785 72.8719 -34.7288 42.7924 -22.6918 21.502 -39.5826 85.3834 96.3155 GPRESSAVG: 10880 -92.3337 72.8972 -38.849 43.1353 -18.4557 20.7074 -37.6208 90.5994 96.1149 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10880 CPU: 32.353, 0.00287401/step Wall: 32.353, 0.00287401/step, 0.000415134 hours remaining, 204.175781 MB of memory in use. ENERGY: 10880 327.1134 1012.5389 1765.9653 50.4953 -259335.4001 31216.8031 70.5349 0.0000 8384.4721 -216507.4772 73.2237 -224891.9493 -216479.2802 73.0503 -34.4942 8.8928 529395.3342 -5.0538 -4.8915 PRESSURE: 10920 -2.35659 198.409 -27.2405 185.132 -136.232 166.446 -10.4383 205.175 50.2223 GPRESSURE: 10920 30.4152 222.956 -55.7967 146.079 -73.6321 211.626 26.25 168.69 82.6 PRESSAVG: 10920 -42.1281 127.763 -5.67939 112.811 -39.0446 3.03449 6.30518 47.2776 88.0741 GPRESSAVG: 10920 -38.6654 129.338 1.77482 110.794 -42.0008 8.8004 2.11593 40.0163 88.5445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10920 CPU: 32.4683, 0.00288203/step Wall: 32.4683, 0.00288203/step, 0.00038427 hours remaining, 204.175781 MB of memory in use. ENERGY: 10920 344.9996 1016.9018 1766.4823 47.4517 -259418.7751 31275.8414 71.9956 0.0000 8423.3022 -216471.8003 73.5628 -224895.1026 -216445.6521 73.2163 -29.4554 13.1277 529174.2375 2.3005 2.6261 PRESSURE: 10960 -72.4541 -0.495551 -14.9861 33.7868 -84.2763 -11.7753 27.464 -17.7493 57.8755 GPRESSURE: 10960 -15.6751 -57.1302 -25.2769 106.083 -44.7423 -60.4516 26.4803 15.2812 90.3751 PRESSAVG: 10960 -21.4948 112.564 15.9345 123.27 1.34295 -4.15895 31.9464 19.8663 26.8589 GPRESSAVG: 10960 -21.2711 109.204 13.8839 127.245 1.20031 -7.70873 34.0298 26.2207 26.7736 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10960 CPU: 32.5827, 0.0028608/step Wall: 32.5827, 0.0028608/step, 0.000349654 hours remaining, 204.175781 MB of memory in use. ENERGY: 10960 335.1144 1023.6057 1765.8879 52.7560 -259385.1356 31243.7269 75.3960 0.0000 8442.2978 -216446.3508 73.7287 -224888.6486 -216417.9025 73.4374 -32.9517 9.9859 529150.1629 2.2357 2.2343 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 -200.894 -7.61988 -28.1459 38.5444 -10.4199 55.4638 29.9114 -25.9599 68.6352 GPRESSURE: 11000 -149.503 -14.9756 -27.5696 12.8878 9.19096 29.2817 59.5225 8.43168 132.77 PRESSAVG: 11000 -47.8013 25.7231 -113.576 69.6461 -49.154 75.9756 -53.3965 33.9798 92.6426 GPRESSAVG: 11000 -47.3639 25.173 -108.165 71.488 -49.6083 77.681 -63.2801 30.2555 91.6953 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11000 CPU: 32.7511, 0.00420876/step Wall: 32.7511, 0.00420875/step, 0.000467639 hours remaining, 204.175781 MB of memory in use. ENERGY: 11000 338.5278 1039.0357 1763.6609 52.1907 -259417.3134 31280.1204 79.6416 0.0000 8427.8806 -216436.2558 73.6028 -224864.1363 -216408.6023 73.4291 -47.5595 -2.5142 528985.4876 -1.4376 -1.7589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 PRESSURE: 11040 -173.438 99.605 -5.96234 127.8 -74.1956 160.017 -0.13568 47.8178 -137.709 GPRESSURE: 11040 -118.38 91.5595 -16.0701 136.804 -9.42206 157.336 -14.8337 38.3789 -127.873 PRESSAVG: 11040 -109 49.1361 22.3351 83.6064 50.7957 105.502 53.549 7.25046 44.1591 GPRESSAVG: 11040 -109.448 48.0538 16.8099 82.7686 52.6433 102.671 59.3548 5.79617 43.6411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11040 CPU: 32.8678, 0.00291858/step Wall: 32.8678, 0.00291858/step, 0.000291858 hours remaining, 204.175781 MB of memory in use. ENERGY: 11040 326.7910 1022.6771 1769.4809 50.7748 -259241.9536 31086.2036 78.4994 0.0000 8476.4377 -216431.0892 74.0268 -224907.5268 -216403.1436 73.4258 -128.4476 -85.2251 529231.1189 -4.6817 -4.3880 PRESSURE: 11080 -107.518 19.6089 23.9822 -2.03466 -69.5669 183.381 63.6523 106.767 -59.9403 GPRESSURE: 11080 -51.6722 -21.8373 27.0579 26.7613 -31.9933 106.089 74.9483 157.291 -19.3531 PRESSAVG: 11080 -23.8185 20.989 -96.3371 28.8809 -13.393 171.848 -71.5475 75.2416 38.3575 GPRESSAVG: 11080 -22.3779 28.2607 -95.1535 27.9381 -14.4984 173.112 -72.4885 77.5781 38.3861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11080 CPU: 32.9822, 0.00285792/step Wall: 32.9822, 0.00285792/step, 0.000254037 hours remaining, 204.175781 MB of memory in use. ENERGY: 11080 339.5032 1045.5686 1761.8604 47.7361 -259368.7029 31233.1542 77.6794 0.0000 8440.2063 -216422.9947 73.7104 -224863.2010 -216396.8337 73.3463 -79.0085 -34.3395 529000.1399 0.3820 0.5033 PRESSURE: 11120 -157.045 141.061 -123.311 110.498 -215.28 73.9181 -94.4732 46.3054 -135.51 GPRESSURE: 11120 -104.893 138.743 -152.285 104.661 -168.335 69.7723 -82.5474 32.2147 -103.399 PRESSAVG: 11120 -19.3814 144.152 -38.1136 108.749 -41.1233 110.649 1.86362 50.3342 64.3399 GPRESSAVG: 11120 -21.8855 136.878 -31.994 109.727 -42.6958 104.909 1.94261 53.256 68.2903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11120 CPU: 33.0956, 0.00283662/step Wall: 33.0956, 0.00283662/step, 0.000220626 hours remaining, 204.175781 MB of memory in use. ENERGY: 11120 340.7756 1018.4512 1757.1240 56.9709 -259199.0586 31065.1826 77.5592 0.0000 8431.3586 -216451.6365 73.6332 -224882.9951 -216423.9977 73.5707 -169.2783 -125.5423 529502.5606 1.2784 1.2363 PRESSURE: 11160 -157.799 164.814 -75.8797 148.128 -181.338 61.6286 -58.7034 115.809 -193.521 GPRESSURE: 11160 -122.615 162.091 -68.8158 106.958 -133.578 61.2867 -43.3173 70.8426 -145.384 PRESSAVG: 11160 -51.798 112.247 -135.996 89.8128 6.97661 57.0645 -117.245 77.9386 35.8529 GPRESSAVG: 11160 -53.1402 116.764 -137.452 91.0078 10.7512 65.381 -116.899 70.2274 33.3398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11160 CPU: 33.21, 0.00285855/step Wall: 33.21, 0.00285855/step, 0.00019057 hours remaining, 204.175781 MB of memory in use. ENERGY: 11160 334.0957 1014.4053 1751.3647 42.3776 -259321.9499 31159.4117 76.5158 0.0000 8522.6459 -216421.1332 74.4304 -224943.7791 -216393.0252 73.5991 -177.5525 -133.8591 529575.5171 -2.9895 -3.0164 PRESSURE: 11200 -134.778 89.244 6.7868 78.4476 65.771 113.104 35.2614 169.533 8.05384 GPRESSURE: 11200 -101.537 138.529 18.0643 56.6592 110.906 102.956 15.5371 178.473 63.0721 PRESSAVG: 11200 7.53269 112.854 9.09902 103.031 -38.6305 -4.82851 25.4795 53.1472 42.2688 GPRESSAVG: 11200 7.32761 113.007 3.22897 101.943 -40.6244 -11.8795 27.4114 60.6023 44.3532 TIMING: 11200 CPU: 33.325, 0.00287574/step Wall: 33.325, 0.00287574/step, 0.000159763 hours remaining, 204.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11200 324.8683 1016.3674 1766.0362 52.9357 -259314.9765 31216.0909 77.6306 0.0000 8473.9207 -216387.1268 74.0049 -224861.0474 -216360.4897 73.8323 -20.3176 24.1471 529617.7234 3.7237 3.6855 PRESSURE: 11240 11.2989 51.2804 -9.49517 50.7016 2.92228 -13.7109 3.99676 31.9945 -65.99 GPRESSURE: 11240 56.8093 13.0784 -3.45139 66.4207 37.809 -6.48503 0.364433 54.0497 -19.9897 PRESSAVG: 11240 -19.5092 71.7813 -33.3096 57.2378 23.6795 37.4265 -11.0795 90.6383 12.4561 GPRESSAVG: 11240 -16.6236 65.9398 -34.6466 61.6841 23.0085 40.1872 -10.2897 90.6387 9.7835 TIMING: 11240 CPU: 33.4394, 0.00286084/step Wall: 33.4394, 0.00286084/step, 0.000127149 hours remaining, 204.175781 MB of memory in use. ENERGY: 11240 334.3583 1043.4105 1756.8003 50.2453 -259416.6934 31312.4020 75.9670 0.0000 8471.6786 -216371.8314 73.9853 -224843.5099 -216342.9535 73.8553 -17.2563 24.8762 529751.7664 5.5422 5.3894 PRESSURE: 11280 -77.1829 125.022 64.8593 141.217 -66.0555 49.1276 42.9732 78.133 158.826 GPRESSURE: 11280 -40.0653 131.088 68.2277 126.49 -30.2227 73.4488 22.1719 53.4764 222.175 PRESSAVG: 11280 -50.1689 30.0392 -30.0377 45.6929 -46.1387 71.0248 -28.2139 100.699 41.2233 GPRESSAVG: 11280 -50.355 35.5257 -25.6362 38.2509 -45.9751 76.3226 -31.4095 98.7049 41.3353 TIMING: 11280 CPU: 33.5547, 0.0028826/step Wall: 33.5547, 0.0028826/step, 9.60866e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 11280 322.3594 1040.7619 1760.5608 53.0159 -259339.6181 31256.5985 74.7377 0.0000 8493.4688 -216338.1151 74.1756 -224831.5840 -216310.0853 73.8801 5.1959 50.6289 529777.7754 -18.3614 -18.3316 PRESSURE: 11320 -48.955 24.7821 -49.5503 35.5985 51.466 85.212 -116.18 110.339 95.3194 GPRESSURE: 11320 -50.5347 24.2152 -56.0869 7.36936 124.246 113.501 -76.1574 67.4443 149.427 PRESSAVG: 11320 -52.0869 27.7454 61.4027 42.9495 -39.1521 13.0949 14.084 40.909 96.3637 GPRESSAVG: 11320 -53.8338 24.6407 63.5123 46.7927 -38.1842 4.51241 17.532 40.9244 96.8464 TIMING: 11320 CPU: 33.669, 0.00285653/step Wall: 33.669, 0.00285653/step, 6.34785e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 11320 331.6742 1028.4422 1766.7580 50.9590 -259320.2833 31267.1287 75.3073 0.0000 8488.7601 -216311.2539 74.1345 -224800.0140 -216284.8544 74.0118 32.6101 74.3796 529511.9365 1.7082 1.6095 PRESSURE: 11360 -111.517 37.2903 95.6915 64.7403 -117.543 -95.2018 9.69502 -25.1891 97.9196 GPRESSURE: 11360 -71.6663 105.393 122.366 -1.81425 -84.6163 -65.6833 -21.0742 -18.3029 154.233 PRESSAVG: 11360 -60.4801 25.9701 99.3329 43.5511 -29.0866 32.2019 29.0942 82.9528 85.1833 GPRESSAVG: 11360 -58.8464 26.1566 94.1534 41.0275 -26.5244 38.5033 27.4449 77.8114 81.5174 TIMING: 11360 CPU: 33.7819, 0.0028222/step Wall: 33.7819, 0.0028222/step, 3.13578e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 11360 335.3326 1034.7973 1767.3380 49.1986 -259287.1761 31260.7571 73.5528 0.0000 8499.0805 -216267.1192 74.2246 -224766.1997 -216241.1987 74.1311 -43.7134 -0.6833 529837.2501 -1.4611 -1.2845 PRESSURE: 11400 -46.876 115.589 35.9278 123.787 22.1057 34.7887 -28.0737 122.126 25.2869 GPRESSURE: 11400 2.87974 94.6942 70.6055 97.8688 54.9918 -10.4169 -21.9249 129.936 71.5766 PRESSAVG: 11400 -61.7288 62.0065 31.2357 82.3866 26.8773 -36.2265 -47.4633 50.2621 49.6001 GPRESSAVG: 11400 -60.4261 63.7656 35.0768 79.4458 21.9363 -40.9382 -48.0497 57.0805 52.2898 TIMING: 11400 CPU: 33.8961, 0.00285668/step Wall: 33.8961, 0.00285668/step, 0 hours remaining, 204.175781 MB of memory in use. ENERGY: 11400 339.3571 1025.4983 1760.8194 47.9570 -259383.2374 31341.8082 74.9025 0.0000 8515.7689 -216277.1259 74.3703 -224792.8948 -216249.6102 74.3714 0.1722 43.1494 529633.8773 4.9162 4.6000 TCL: Setting parameter langevintemp to 78 TCL: Setting parameter langevinpistontemp to 78 TCL: Running for 600 steps PRESSURE: 11400 -45.9557 115.992 35.8078 124.19 20.2267 35.4745 -28.1939 122.812 29.0298 GPRESSURE: 11400 3.16259 94.8375 70.6794 98.012 54.7116 -10.4584 -21.8511 129.894 71.7572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 11400 339.3571 1025.4983 1760.8194 47.9570 -259383.2370 31341.8082 74.9025 0.0000 8515.5111 -216277.3833 74.3681 -224792.8944 -216250.3950 74.3681 1.1003 43.2105 529633.8773 1.1003 43.2105 PRESSURE: 11440 -40.23 16.079 -45.1578 14.9624 -165.39 -57.3544 -30.2421 24.649 -178.871 GPRESSURE: 11440 19.0332 67.5079 -61.2316 -33.4429 -127.226 -60.0758 -20.505 57.5092 -143.324 PRESSAVG: 11440 37.8577 14.8292 54.657 15.9633 -12.2616 -7.8237 24.9914 75.2758 -12.903 GPRESSAVG: 11440 36.7381 20.6739 54.0964 17.5327 -10.9235 -9.30502 24.8291 75.2479 -13.7054 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11440 CPU: 34.0169, 0.002851/step Wall: 34.0169, 0.002851/step, 0.000443489 hours remaining, 204.175781 MB of memory in use. ENERGY: 11440 327.1787 1004.1861 1764.3184 48.7013 -259114.8013 31110.2970 77.9300 0.0000 8500.4401 -216281.7498 74.2365 -224782.1899 -216253.2103 74.4128 -128.1638 -83.8389 529715.4924 4.2311 4.0364 PRESSURE: 11480 -46.9989 -41.544 -116.214 -47.6031 75.5615 -11.7544 -38.9151 18.0453 -135.924 GPRESSURE: 11480 -7.65634 -22.0419 -117.459 -46.6493 104.299 -7.10111 -56.998 7.46517 -79.2176 PRESSAVG: 11480 -14.0754 28.4385 -67.3428 17.5893 -6.67407 -11.687 -13.1252 43.7094 8.47599 GPRESSAVG: 11480 -16.1812 17.5935 -72.0787 22.9809 -4.22491 -7.80214 -10.6395 39.9074 8.06772 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11480 CPU: 34.1311, 0.00285593/step Wall: 34.1311, 0.00285593/step, 0.000412523 hours remaining, 204.175781 MB of memory in use. ENERGY: 11480 333.1033 1038.3200 1752.6458 48.1258 -259240.7685 31229.7589 75.4741 0.0000 8494.8977 -216268.4427 74.1881 -224763.3404 -216242.1377 74.2097 -35.7872 5.8084 529378.1629 -4.0911 -4.1128 PRESSURE: 11520 -52.5357 29.7413 -67.4695 57.0046 108 163.121 -20.66 145.655 35.0151 GPRESSURE: 11520 -24.7969 10.0265 -66.8772 28.3564 137.691 183.428 37.9527 140.579 105.051 PRESSAVG: 11520 -32.1879 8.03607 -36.8298 23.2262 0.318817 24.3618 28.5419 31.0519 37.2462 GPRESSAVG: 11520 -29.0085 13.6984 -29.3681 14.6542 -1.8683 26.7721 25.3413 27.3294 35.9961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11520 CPU: 34.2449, 0.00284364/step Wall: 34.2449, 0.00284364/step, 0.000379152 hours remaining, 204.175781 MB of memory in use. ENERGY: 11520 326.0274 1050.9085 1759.2081 50.7954 -259312.1997 31282.3845 76.5008 0.0000 8540.8818 -216225.4933 74.5896 -224766.3751 -216198.6712 74.6036 30.1598 72.6484 528984.3390 1.7924 1.7064 PRESSURE: 11560 3.81504 1.94181 -16.2089 32.264 26.9677 141.809 -31.6745 67.146 178.77 GPRESSURE: 11560 -8.52205 0.937383 -7.1059 72.3284 86.0484 153.577 13.155 85.0718 254.263 PRESSAVG: 11560 -67.2484 -34.1787 -47.5722 -1.95174 60.7997 150.475 -33.2293 99.2608 21.3277 GPRESSAVG: 11560 -71.4194 -37.8816 -51.725 0.786538 59.7333 147.903 -32.5275 101.709 26.415 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11560 CPU: 34.3597, 0.00287124/step Wall: 34.3597, 0.00287124/step, 0.00035093 hours remaining, 204.175781 MB of memory in use. ENERGY: 11560 326.7863 1026.1990 1773.3172 53.9277 -259409.6910 31354.8939 77.1258 0.0000 8584.8021 -216212.6390 74.9732 -224797.4410 -216185.0386 74.7343 69.8508 110.5964 528948.6515 4.9597 4.9096 PRESSURE: 11600 -149.114 -19.1935 -13.1276 -21.4344 40.1713 178.331 -67.0567 102.496 -74.421 GPRESSURE: 11600 -108.758 -29.3586 33.8576 -1.51244 81.8307 109.48 -78.3193 159.649 -24.5383 PRESSAVG: 11600 -68.8445 38.0328 60.5259 50.8706 38.7278 183.203 22.8977 102.697 34.4281 GPRESSAVG: 11600 -68.3884 36.5123 62.0897 56.548 39.4763 179.997 25.272 106.267 32.9069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11600 CPU: 34.4744, 0.00286713/step Wall: 34.4744, 0.00286713/step, 0.00031857 hours remaining, 204.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11600 328.4740 1027.0032 1763.5991 50.1718 -259121.6079 31132.0181 77.1547 0.0000 8544.9588 -216198.2282 74.6253 -224743.1870 -216172.4671 74.6015 -61.1213 -17.1552 529124.8474 1.4371 1.3316 PRESSURE: 11640 99.1993 -10.0125 -28.0787 -39.3949 -175.76 93.7855 -72.9768 51.2831 91.0001 GPRESSURE: 11640 109.325 28.8855 -27.9375 -16.9188 -128.321 68.8978 -23.242 65.6659 159.871 PRESSAVG: 11640 13.8912 56.4002 -34.4378 36.2922 -21.0567 108.879 -86.3083 45.7935 30.669 GPRESSAVG: 11640 15.2314 63.3349 -37.4227 35.6313 -21.292 110.102 -83.0635 45.0929 29.7353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11640 CPU: 34.5883, 0.00284839/step Wall: 34.5883, 0.00284839/step, 0.000284839 hours remaining, 204.175781 MB of memory in use. ENERGY: 11640 330.8918 1024.3344 1767.6241 51.7511 -259364.1683 31362.3810 73.9179 0.0000 8559.0012 -216194.2668 74.7479 -224753.2680 -216166.3245 74.6970 4.8130 46.9586 528830.8683 7.8345 7.8916 PRESSURE: 11680 -60.1121 2.20675 -8.37227 -23.2983 -38.8425 -13.5871 -44.9762 2.01507 -162.78 GPRESSURE: 11680 -8.08502 -41.0289 -36.8362 19.3838 -3.35086 -4.41732 30.1751 -16.176 -116.683 PRESSAVG: 11680 -6.27076 27.6556 39.5152 2.80927 -43.4308 101.371 -7.49039 84.4293 50.1874 GPRESSAVG: 11680 -6.83313 19.6079 42.7089 1.94297 -44.7458 102.885 -8.55733 82.2763 52.56 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11680 CPU: 34.702, 0.00284151/step Wall: 34.702, 0.00284151/step, 0.000252578 hours remaining, 204.175781 MB of memory in use. ENERGY: 11680 335.2165 1023.8890 1768.3808 49.1227 -259192.6194 31175.8828 73.2707 0.0000 8577.8136 -216189.0431 74.9122 -224766.8568 -216161.7402 74.7745 -87.2448 -42.7063 529291.0680 0.1619 0.3270 PRESSURE: 11720 -10.0612 120.986 78.3846 91.6012 15.5788 15.0934 24.8345 104.409 17.8715 GPRESSURE: 11720 27.9615 128.247 86.7083 90.3372 50.5878 4.93645 10.0954 102.925 67.3849 PRESSAVG: 11720 -22.7847 107.047 49.1831 75.492 -6.67637 -5.50212 11.6772 51.8523 8.41414 GPRESSAVG: 11720 -20.5092 114.023 47.1277 66.9198 -4.96733 -3.1617 14.2822 53.6548 4.00014 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11720 CPU: 34.8165, 0.00286312/step Wall: 34.8165, 0.00286312/step, 0.000222687 hours remaining, 204.175781 MB of memory in use. ENERGY: 11720 322.0242 1053.4809 1759.3176 51.9675 -259291.2466 31248.4584 74.7839 0.0000 8613.4191 -216167.7950 75.2231 -224781.2141 -216139.8926 74.8630 7.7964 48.6447 529132.1108 -7.0156 -7.1588 PRESSURE: 11760 -122.622 45.4702 117.442 54.4321 -7.44559 -6.0013 43.573 91.1184 -46.8294 GPRESSURE: 11760 -66.3688 87.1806 103.823 10.8297 31.5591 -38.2962 55.5652 84.9714 -13.6642 PRESSAVG: 11760 -4.26438 39.776 41.8033 36.1458 10.9249 -37.823 -30.9086 62.1323 18.0293 GPRESSAVG: 11760 -3.73025 35.6391 45.6506 38.4524 10.7563 -38.5952 -32.9654 62.102 17.8167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11760 CPU: 34.932, 0.00288708/step Wall: 34.932, 0.00288708/step, 0.000192472 hours remaining, 204.175781 MB of memory in use. ENERGY: 11760 340.2249 1034.0976 1767.7130 47.2294 -259125.8423 31141.2513 72.0236 0.0000 8553.6382 -216169.6642 74.7011 -224723.3024 -216143.5377 74.8219 -58.9658 -16.1580 529469.1594 8.2299 8.2809 PRESSURE: 11800 -209.338 19.8015 32.3264 39.3088 -80.7577 1.26309 13.9305 59.3299 64.8707 GPRESSURE: 11800 -138.292 69.5712 19.613 37.5084 -31.9802 11.5394 -14.1433 36.396 78.3174 PRESSAVG: 11800 -100.771 54.5828 47.0475 65.5477 -17.4929 44.1941 -3.06929 126.672 123.075 GPRESSAVG: 11800 -100.212 61.7387 40.2304 66.282 -17.4112 41.9032 -3.10059 124.482 122.913 TIMING: 11800 CPU: 35.0461, 0.00285292/step Wall: 35.0461, 0.00285292/step, 0.000158496 hours remaining, 204.175781 MB of memory in use. ENERGY: 11800 338.1340 1042.3008 1762.5014 50.4092 -259214.5143 31184.0555 74.9359 0.0000 8609.5102 -216152.6673 75.1890 -224762.1774 -216125.0136 75.0440 -75.0751 -30.6516 529412.2066 1.6039 1.7631 PRESSURE: 11840 -215.523 89.4566 -42.7309 151.347 -315.289 105.404 -74.0382 92.2925 8.86137 GPRESSURE: 11840 -167.611 90.1042 -11.0919 159.348 -250.775 35.4349 -76.6302 120.432 30.3312 PRESSAVG: 11840 -61.0997 39.9418 56.3091 80.0565 -82.6603 2.98586 38.4178 16.746 145.589 GPRESSAVG: 11840 -62.5409 35.7492 60.5129 87.9461 -80.9044 4.8311 34.3162 16.6051 145.817 TIMING: 11840 CPU: 35.1601, 0.00284973/step Wall: 35.1601, 0.00284973/step, 0.000126655 hours remaining, 204.175781 MB of memory in use. ENERGY: 11840 335.8576 1023.5649 1772.9753 47.5357 -259050.2891 31042.6283 75.5526 0.0000 8601.4115 -216150.7633 75.1183 -224752.1748 -216123.2557 75.0681 -173.9835 -129.3516 529445.7182 0.6097 0.7907 PRESSURE: 11880 -146.396 53.4751 75.9908 127.973 -141.946 140.496 99.7771 69.6902 -33.97 GPRESSURE: 11880 -97.1308 36.9887 73.5789 116.968 -116.261 158.029 81.4435 95.8705 18.9469 PRESSAVG: 11880 -47.3426 4.86096 59.9786 82.4033 -48.9421 113.963 54.6016 62.3321 86.6272 GPRESSAVG: 11880 -45.6918 3.23258 53.7765 79.0663 -51.0439 112.97 57.3104 66.5121 87.077 TIMING: 11880 CPU: 35.2741, 0.00284898/step Wall: 35.2741, 0.00284898/step, 9.49659e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 11880 341.3023 1013.0014 1762.1155 49.5968 -259114.9571 31123.9614 77.8353 0.0000 8602.1235 -216145.0210 75.1245 -224747.1445 -216119.1436 75.0900 -107.4372 -64.8148 529311.5692 -3.2192 -3.2196 PRESSURE: 11920 -129.76 -35.1358 -85.7272 25.5296 -176.328 175.244 -31.4477 102.301 -189.284 GPRESSURE: 11920 -91.0837 -37.3689 -64.4414 25.5064 -162.548 264.839 -52.1917 65.0626 -118.621 PRESSAVG: 11920 -36.2947 23.1527 8.22998 87.8339 -34.3885 138.319 52.0618 65.8468 89.9567 GPRESSAVG: 11920 -40.1696 21.522 18.0698 91.0932 -32.821 139.96 47.3234 62.0221 92.152 TIMING: 11920 CPU: 35.3882, 0.0028525/step Wall: 35.3882, 0.0028525/step, 6.33889e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 11920 342.9494 1039.1340 1762.2028 50.7205 -258999.5765 31029.1171 76.9611 0.0000 8561.4821 -216137.0096 74.7696 -224698.4916 -216108.8100 75.0212 -165.1236 -124.0845 529397.3920 6.4245 6.3872 PRESSURE: 11960 -158.847 135.673 8.10772 144.186 -172.977 67.3351 29.1435 10.5342 -104.108 GPRESSURE: 11960 -135.374 122.892 16.2148 166.006 -131.273 93.3015 -0.325368 -7.13943 -39.6094 PRESSAVG: 11960 -17.2139 46.4195 -8.32704 81.3929 13.9571 67.2038 23.9614 2.22139 24.6965 GPRESSAVG: 11960 -14.6741 45.9475 -11.9716 79.6748 13.5482 63.7842 26.1923 1.82234 21.7672 TIMING: 11960 CPU: 35.5022, 0.00285114/step Wall: 35.5022, 0.00285115/step, 3.16794e-05 hours remaining, 204.175781 MB of memory in use. ENERGY: 11960 340.2346 1016.5138 1755.2051 47.4413 -259051.9531 31088.6750 74.5102 0.0000 8599.3603 -216130.0128 75.1004 -224729.3731 -216102.5501 75.0986 -145.3108 -102.0856 529361.8793 7.1466 6.8804 PRESSURE: 12000 -19.9925 126.265 -76.0737 89.477 -74.1613 53.4975 -1.21446 75.506 -123.151 GPRESSURE: 12000 0.825343 138.273 -66.0912 80.9402 -29.9272 32.7806 -2.98067 48.1356 -60.4807 PRESSAVG: 12000 -1.48666 126.624 -99.295 113.143 -23.581 80.7836 -46.5549 63.3267 30.5613 GPRESSAVG: 12000 -2.18932 131.278 -98.3555 108.59 -24.2547 82.9138 -45.178 63.9943 32.2395 TIMING: 12000 CPU: 35.6176, 0.00288575/step Wall: 35.6176, 0.00288575/step, 0 hours remaining, 204.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 342.1338 1030.1685 1760.6353 50.7793 -259158.2495 31203.1467 73.8045 0.0000 8554.8463 -216142.7351 74.7116 -224697.5815 -216114.1356 75.0080 -72.4348 -29.8608 529224.0695 1.8312 1.9318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 79 TCL: Setting parameter langevinpistontemp to 79 TCL: Running for 600 steps PRESSURE: 12000 -22.1003 126.348 -78.1025 89.5601 -74.542 52.4077 -3.24329 74.4167 -122.807 GPRESSURE: 12000 0.834712 138.33 -65.9635 80.997 -29.8428 32.8123 -2.85301 48.1678 -60.2071 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 342.1338 1030.1685 1760.6353 50.7793 -259158.2495 31203.1467 73.8045 0.0000 8554.5823 -216142.9992 74.7093 -224697.5815 -216116.2662 74.7093 -73.1496 -29.7384 529224.0695 -73.1496 -29.7384 PRESSURE: 12040 -155.077 105.064 -111.873 50.3893 13.0925 -149.256 -8.76802 -70.6418 -16.8268 GPRESSURE: 12040 -128.711 94.5478 -134.56 42.5507 36.4892 -159.148 -41.2983 -50.284 62.7983 PRESSAVG: 12040 -125.056 94.2776 -131.66 48.8505 41.5287 -54.1296 -38.8638 -10.9378 99.3805 GPRESSAVG: 12040 -126.459 88.8377 -136.048 51.599 41.7502 -55.2613 -38.2257 -14.6189 100.57 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12040 CPU: 35.7831, 0.00286104/step Wall: 35.7831, 0.00286104/step, 0.000445051 hours remaining, 204.175781 MB of memory in use. ENERGY: 12040 335.3687 1029.5180 1764.8963 47.8480 -259235.1145 31213.9595 75.9032 0.0000 8622.5800 -216145.0406 75.3031 -224767.6207 -216117.2410 75.1015 -52.9370 -9.8078 529223.4461 5.2843 5.2871 PRESSURE: 12080 -151.267 60.8146 73.6701 -21.2823 -121.673 -36.475 86.3338 22.2498 6.72718 GPRESSURE: 12080 -103.87 84.7274 124.64 -46.0756 -71.5736 -59.4217 28.7011 74.0467 39.7812 PRESSAVG: 12080 -42.8164 106.515 -42.5366 37.6136 -29.9223 -32.5175 12.1729 45.3576 67.6641 GPRESSAVG: 12080 -40.6874 108.536 -41.1772 40.5535 -32.2237 -30.5614 9.622 50.4154 67.5334 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12080 CPU: 35.8977, 0.00286602/step Wall: 35.8977, 0.00286602/step, 0.000413981 hours remaining, 204.175781 MB of memory in use. ENERGY: 12080 351.3042 1029.5887 1759.2544 51.4397 -259186.2939 31187.7680 79.9845 0.0000 8586.9987 -216139.9555 74.9924 -224726.9543 -216114.4305 75.1622 -88.7377 -45.2207 529621.2075 -1.6915 -1.7925 PRESSURE: 12120 -175.515 -5.981 33.6011 -58.6801 -187.416 82.8982 47.0026 45.1136 11.5023 GPRESSURE: 12120 -132.444 6.44702 70.3087 -44.1915 -139.14 51.0527 54.2645 54.212 48.2542 PRESSAVG: 12120 -92.9363 86.5922 42.533 14.8611 -28.6933 3.37107 60.4415 8.45361 138.534 GPRESSAVG: 12120 -93.094 89.534 40.3271 9.24279 -28.9408 4.48763 65.9584 2.89237 138.822 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12120 CPU: 36.0117, 0.0028485/step Wall: 36.0117, 0.0028485/step, 0.0003798 hours remaining, 204.175781 MB of memory in use. ENERGY: 12120 326.2537 1012.0074 1766.5775 51.3038 -259041.9943 31028.7052 77.4054 0.0000 8652.5283 -216127.2129 75.5647 -224779.7412 -216098.4913 75.3648 -117.1428 -74.4430 529882.4387 5.6348 5.5957 PRESSURE: 12160 -108.863 -14.1352 48.4894 -20.5626 -77.0259 132.136 78.8703 104.531 103.632 GPRESSURE: 12160 -84.3217 -24.8596 30.3078 -4.78743 -20.4463 130.792 92.6889 96.794 150.112 PRESSAVG: 12160 -73.1093 64.9815 -30.4218 34.7111 -52.9335 61.9387 -17.9199 26.8347 144.919 GPRESSAVG: 12160 -75.0108 64.0802 -24.3681 38.5069 -49.3685 57.973 -27.6504 30.6384 143.26 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12160 CPU: 36.1256, 0.00284789/step Wall: 36.1256, 0.00284789/step, 0.000348076 hours remaining, 204.175781 MB of memory in use. ENERGY: 12160 329.8360 1046.8420 1759.7802 47.3721 -259156.8378 31190.3392 76.8375 0.0000 8607.1194 -216098.7114 75.1681 -224705.8308 -216070.2793 75.2350 -27.4192 15.1146 529548.6134 6.2922 6.2936 PRESSURE: 12200 86.1484 39.7141 -106.32 77.228 -190.684 9.83801 -100.826 -28.5923 -49.3783 GPRESSURE: 12200 121.128 9.10808 -145.92 120.881 -162.593 51.9082 -72.338 -36.249 20.6247 PRESSAVG: 12200 -53.1515 16.736 -15.3552 35.5393 -9.34313 109.904 8.29182 74.745 89.7758 GPRESSAVG: 12200 -54.7982 17.0577 -26.4249 38.0349 -7.74544 114.846 21.1637 74.7641 90.679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12200 CPU: 36.2391, 0.00283933/step Wall: 36.2391, 0.00283933/step, 0.000315481 hours remaining, 204.175781 MB of memory in use. ENERGY: 12200 341.4170 1051.0538 1770.0085 51.2624 -259219.5225 31214.8546 75.2231 0.0000 8646.2776 -216069.4255 75.5101 -224715.7031 -216042.2486 75.5025 -51.3047 -6.9466 529234.6022 9.0937 9.3784 PRESSURE: 12240 -86.5637 76.3042 -62.4113 132.721 70.0841 157.834 -87.706 93.4207 88.6817 GPRESSURE: 12240 -34.8277 56.9175 -67.6441 126.927 116.678 175.232 -125.752 22.9052 122.181 PRESSAVG: 12240 -45.9039 46.8907 -15.2351 98.2651 -27.5524 123.658 -19.9155 73.9385 38.0829 GPRESSAVG: 12240 -40.6235 44.9966 -10.8633 93.8912 -32.2109 121.261 -27.1731 68.7993 37.2685 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12240 CPU: 36.3528, 0.00284106/step Wall: 36.3528, 0.00284106/step, 0.000284106 hours remaining, 204.175781 MB of memory in use. ENERGY: 12240 327.7319 1037.9245 1773.1775 49.5509 -259308.5309 31321.1468 75.8213 0.0000 8666.9083 -216056.2698 75.6903 -224723.1781 -216028.9238 75.8216 24.0674 68.0105 529196.5895 -11.7911 -11.8553 LDB: ============= START OF LOAD BALANCING ============== 40.1353 LDB: ============== END OF LOAD BALANCING =============== 40.1354 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40.1372 PRESSURE: 12280 -35.184 -33.2736 -30.6913 -2.12477 -130.477 109.553 -79.7132 62.7647 85.4541 GPRESSURE: 12280 9.81555 -63.9139 5.8158 18.973 -84.3687 114.928 -79.7491 28.7159 126.468 PRESSAVG: 12280 9.69755 50.9568 7.36882 96.2624 -60.4276 48.0965 -33.6192 -12.9039 97.7357 GPRESSAVG: 12280 9.90918 54.5337 8.31152 95.1685 -58.8673 45.7664 -33.0577 -8.64325 96.1831 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12280 CPU: 36.4692, 0.00291136/step Wall: 36.4692, 0.00291136/step, 0.000258787 hours remaining, 205.199219 MB of memory in use. ENERGY: 12280 345.3613 1055.4778 1759.4043 51.8130 -259293.0162 31292.3728 74.5693 0.0000 8675.2397 -216038.7779 75.7630 -224714.0176 -216010.6943 75.7573 -26.7355 17.3048 529181.4782 15.6685 15.7417 PRESSURE: 12320 -144.745 93.6226 67.2064 91.9623 -130.117 24.1807 24.4105 58.6732 -77.2983 GPRESSURE: 12320 -106.988 97.1322 78.4425 86.1412 -90.3059 -5.36372 34.356 45.9337 -23.0675 PRESSAVG: 12320 37.572 46.0557 -32.9693 58.2838 -86.676 83.2732 -82.9431 81.8678 -1.53358 GPRESSAVG: 12320 33.8257 48.5246 -31.5273 54.6771 -85.7856 81.6195 -83.5286 83.8797 0.699428 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12320 CPU: 36.5836, 0.00286004/step Wall: 36.5836, 0.00286004/step, 0.000222448 hours remaining, 205.199219 MB of memory in use. ENERGY: 12320 342.3872 1043.7374 1768.3343 47.2522 -259112.6900 31122.7844 72.5340 0.0000 8689.2816 -216026.3791 75.8857 -224715.6607 -215998.7742 75.6617 -117.3866 -73.4536 529575.7660 -16.8792 -17.0868 PRESSURE: 12360 61.4538 108.041 29.6544 81.8254 -102.256 46.7197 -5.66422 140.541 -9.94629 GPRESSURE: 12360 91.7893 68.9883 77.1204 154.256 -38.1706 55.4913 -8.5362 126.603 24.8731 PRESSAVG: 12360 33.1828 53.6448 38.4976 44.8903 -47.9871 32.6539 12.1652 99.9452 17.9606 GPRESSAVG: 12360 35.0439 50.6789 39.6642 50.697 -48.0734 35.3836 18.2483 99.0505 16.8213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12360 CPU: 36.6982, 0.00286284/step Wall: 36.6982, 0.00286284/step, 0.000190856 hours remaining, 205.199219 MB of memory in use. ENERGY: 12360 339.7646 1021.3500 1771.2246 55.6399 -259197.5655 31203.8629 74.2023 0.0000 8708.3929 -216023.1284 76.0526 -224731.5213 -215994.4801 75.9458 -16.9162 26.1639 529270.5973 1.0521 1.2639 LDB: ============= START OF LOAD BALANCING ============== 40.4241 LDB: Largest compute 4827 load 0.028514 is 25.0% of average load 0.113920 LDB: Average compute 0.001692 is 1.5% of average load 0.113920 LDB: TIME 40.4265 LOAD: AVG 0.11392 MAX 0.16003 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.199 MB LDB: TIME 40.4269 LOAD: AVG 0.11392 MAX 0.16003 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.199 MB LDB: TIME 40.427 LOAD: AVG 0.11392 MAX 0.16003 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 40.429 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40.4332 PRESSURE: 12400 -192.738 120.731 -1.56125 75.2221 92.3973 -27.3198 -32.8893 -11.8615 -225.1 GPRESSURE: 12400 -142.12 79.6461 14.5602 30.2525 121.981 16.1633 -22.8757 -44.1448 -175.275 PRESSAVG: 12400 -53.7595 92.5408 -4.10725 59.9366 39.7186 -5.59913 -46.212 52.7716 9.68054 GPRESSAVG: 12400 -52.8934 86.315 -0.411744 64.1543 37.9036 -6.3928 -52.3428 52.3878 9.60978 TIMING: 12400 CPU: 36.822, 0.00309573/step Wall: 36.822, 0.00309573/step, 0.000171985 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12400 336.0457 1032.8330 1771.6135 50.0496 -259133.0162 31134.5818 73.8752 0.0000 8713.4442 -216020.5731 76.0967 -224734.0173 -215991.0345 75.8955 -108.4801 -65.1381 529256.9743 -1.4535 -1.7933 PRESSURE: 12440 -234.042 91.0662 -57.0433 45.8758 -207.565 59.8889 -85.5468 87.5354 -185.853 GPRESSURE: 12440 -220.796 91.2968 -85.4883 103.642 -169.393 87.4019 -14.948 76.0777 -109.952 PRESSAVG: 12440 -0.326481 108.557 -32.6072 60.5587 42.0156 35.3573 -56.7678 56.6524 -31.3852 GPRESSAVG: 12440 -2.38093 116.479 -39.3381 55.2317 43.0392 36.6773 -56.5697 56.6964 -30.7613 TIMING: 12440 CPU: 36.9355, 0.00283675/step Wall: 36.9355, 0.00283675/step, 0.000126078 hours remaining, 205.230469 MB of memory in use. ENERGY: 12440 325.0678 1039.7036 1766.8719 49.7551 -258928.2790 30952.3922 76.9777 0.0000 8687.8964 -216029.6143 75.8736 -224717.5107 -215999.4055 75.7501 -209.1534 -166.7138 529929.4074 3.4346 3.2990 PRESSURE: 12480 -41.4678 189.822 -1.04939 173.601 -130.803 1.92481 -43.8166 37.2541 -152.352 GPRESSURE: 12480 -10.6399 193.416 6.75058 164.731 -110.55 22.7486 -38.0329 42.5637 -76.496 PRESSAVG: 12480 2.67245 121.363 23.4836 92.9362 -38.6925 56.2903 -15.8555 83.9139 60.3371 GPRESSAVG: 12480 5.41876 117.488 26.1927 93.6326 -40.901 53.963 -16.6002 87.9166 59.5835 TIMING: 12480 CPU: 37.0494, 0.00284968/step Wall: 37.0494, 0.00284968/step, 9.49895e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 12480 334.7150 1034.0741 1767.3711 47.5881 -259009.3813 31031.8451 77.8879 0.0000 8709.8333 -216006.0667 76.0651 -224715.9000 -215978.3975 75.7642 -108.2078 -65.8953 529528.1366 8.1057 8.0338 PRESSURE: 12520 -46.2138 66.9239 79.9147 62.9858 -53.9705 -43.4098 96.1723 1.93931 -134.47 GPRESSURE: 12520 -40.7185 93.9772 132.805 75.6615 -9.14545 9.93621 64.779 -9.72365 -60.1603 PRESSAVG: 12520 -42.5787 87.0934 52.2863 75.6812 -31.7735 26.6676 41.1198 72.0301 61.9734 GPRESSAVG: 12520 -44.8872 91.434 53.2938 73.3749 -26.3515 28.4343 45.0182 66.3353 59.4564 TIMING: 12520 CPU: 37.1628, 0.00283361/step Wall: 37.1628, 0.00283361/step, 6.29691e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 12520 326.4924 1021.8825 1773.0730 47.1074 -259187.5116 31181.2648 74.3592 0.0000 8781.1554 -215982.1768 76.6880 -224763.3322 -215953.2214 76.2386 -78.2180 -36.6747 529641.7708 -4.1263 -3.9274 PRESSURE: 12560 -97.1105 103.084 -15.3682 124.776 -199.385 -39.8713 44.358 -26.1403 -147.068 GPRESSURE: 12560 -51.7722 121.497 -67.9997 102.349 -176.288 -53.6982 92.0579 25.077 -90.4326 PRESSAVG: 12560 -52.8088 82.2436 -61.3034 92.973 -16.5504 -34.875 -21.4035 1.2024 16.3182 GPRESSAVG: 12560 -51.1586 79.218 -58.7239 96.4337 -19.302 -35.0067 -26.1026 4.20594 16.8055 TIMING: 12560 CPU: 37.2767, 0.0028484/step Wall: 37.2767, 0.0028484/step, 3.16488e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 12560 335.7298 1035.0560 1766.7856 51.3647 -259019.0778 31056.0209 69.7822 0.0000 8732.0415 -215972.2970 76.2591 -224704.3385 -215945.1788 76.2185 -147.8545 -106.1642 529921.9790 -17.6803 -17.8850 PRESSURE: 12600 -175.827 67.7353 -109.044 115.727 -4.35903 24.634 -28.0297 -0.849254 -62.7224 GPRESSURE: 12600 -124.489 58.2811 -104.24 175.82 -5.20782 16.2706 -30.5528 -0.5817 14.4477 PRESSAVG: 12600 -19.1536 59.4632 3.44946 98.4587 -37.0777 -12.8584 79.33 -23.9614 59.3625 GPRESSAVG: 12600 -20.1493 61.2563 4.91676 99.0375 -38.0451 -12.7185 76.0932 -25.4181 61.464 TIMING: 12600 CPU: 37.391, 0.00285618/step Wall: 37.391, 0.00285618/step, 0 hours remaining, 205.230469 MB of memory in use. ENERGY: 12600 346.0469 1006.9986 1772.2488 50.1055 -259182.0845 31219.3292 75.0187 0.0000 8763.7550 -215948.5819 76.5361 -224712.3369 -215919.2746 76.2863 -80.9695 -38.4164 529559.2385 1.0437 1.0899 TCL: Setting parameter langevintemp to 80 TCL: Setting parameter langevinpistontemp to 80 TCL: Running for 600 steps PRESSURE: 12600 -175.377 68.5908 -110.473 116.583 -4.15951 26.0276 -29.4587 0.54441 -63.4483 GPRESSURE: 12600 -124.251 58.3933 -104.263 175.932 -5.24697 16.2888 -30.5754 -0.563407 14.5127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 12600 346.0469 1006.9986 1772.2488 50.1055 -259182.0848 31219.3292 75.0187 0.0000 8763.4903 -215948.8468 76.5337 -224712.3371 -215921.0517 76.5337 -80.9949 -38.3284 529559.2385 -80.9949 -38.3284 PRESSURE: 12640 -46.9376 55.6116 84.904 68.6379 45.313 84.1486 105.85 33.4184 127.07 GPRESSURE: 12640 4.22003 26.483 118.35 79.9054 79.3956 32.0001 61.2684 87.0041 169.095 PRESSAVG: 12640 -74.395 62.4303 -54.9611 93.9012 44.8296 67.8227 -9.23235 30.0139 45.1841 GPRESSAVG: 12640 -76.7538 62.262 -60.2402 90.5959 45.1083 65.4742 -0.499403 36.8606 46.8768 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12640 CPU: 37.5107, 0.00282566/step Wall: 37.5107, 0.00282566/step, 0.000439547 hours remaining, 205.230469 MB of memory in use. ENERGY: 12640 328.4293 1022.8363 1776.8123 50.4842 -259321.2995 31370.3204 79.5643 0.0000 8760.1611 -215932.6917 76.5047 -224692.8527 -215906.4981 76.4022 41.8153 84.2369 529363.8183 5.2062 5.0771 PRESSURE: 12680 -192.763 16.7182 -18.6656 7.02163 -129.41 111.648 -60.8255 58.4473 -13.781 GPRESSURE: 12680 -134.108 54.3832 -4.27264 -47.3214 -103.097 77.1359 -36.7817 73.9275 37.2803 PRESSAVG: 12680 -73.6728 104.534 -5.68172 103.978 -63.0158 107.867 -21.1035 56.8655 144.165 GPRESSAVG: 12680 -72.9659 98.4336 -0.942896 110.815 -65.757 110.084 -24.1325 52.0905 146.367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12680 CPU: 37.6248, 0.0028528/step Wall: 37.6248, 0.0028528/step, 0.000412071 hours remaining, 205.230469 MB of memory in use. ENERGY: 12680 328.6950 1047.8282 1770.0790 52.7113 -259061.5938 31094.6741 79.0276 0.0000 8751.3755 -215937.2032 76.4279 -224688.5787 -215908.7906 76.2751 -111.9845 -66.6414 529484.8147 2.4922 2.5480 PRESSURE: 12720 -22.1488 171.01 85.8289 161.111 -5.34667 -7.5213 38.6313 -70.194 103.86 GPRESSURE: 12720 32.6974 158.592 92.491 145.636 54.6069 0.380716 25.073 -51.3859 119.198 PRESSAVG: 12720 -54.4115 47.1372 22.8293 34.2168 -25.3465 70.9867 -17.8961 0.182099 92.7809 GPRESSAVG: 12720 -54.5521 47.092 24.5847 29.6281 -21.5713 73.6577 -23.087 -1.08163 89.5635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12720 CPU: 37.7383, 0.00283718/step Wall: 37.7383, 0.00283718/step, 0.00037829 hours remaining, 205.230469 MB of memory in use. ENERGY: 12720 337.0954 1039.7919 1773.9307 47.8624 -259126.5913 31199.8704 79.1389 0.0000 8744.6285 -215904.2730 76.3690 -224648.9016 -215875.8782 76.4644 25.4549 68.8341 529138.3453 4.3410 4.4800 PRESSURE: 12760 -82.6257 62.2704 -111.111 88.8972 81.928 -72.8809 -141.243 -74.0233 209.475 GPRESSURE: 12760 -62.8234 72.5664 -136.449 116.899 138.008 -54.7145 -116.788 -40.506 266.212 PRESSAVG: 12760 -114.147 86.1497 0.721197 95.8822 -55.378 23.3642 -39.8181 -2.9471 187.704 GPRESSAVG: 12760 -115.807 87.0202 -3.10676 98.8937 -54.6777 21.7186 -35.8652 0.214075 187.762 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12760 CPU: 37.852, 0.00284168/step Wall: 37.852, 0.00284168/step, 0.000347316 hours remaining, 205.230469 MB of memory in use. ENERGY: 12760 333.1075 1049.7309 1759.3304 49.9794 -259233.5309 31270.4604 84.4077 0.0000 8793.6937 -215892.8209 76.7975 -224686.5146 -215865.8394 76.6436 69.5926 113.7989 528804.9196 6.0597 5.7592 PRESSURE: 12800 -41.1249 -52.0534 -79.322 -45.6095 -59.6028 -64.3501 -78.0349 23.1009 54.7612 GPRESSURE: 12800 12.9924 -45.4693 -63.9278 -43.5156 -27.5389 10.6088 -77.6355 31.0012 99.7574 PRESSAVG: 12800 -27.3991 35.3363 -27.8069 49.6284 3.22812 -25.3292 -41.1387 22.4768 43.5325 GPRESSAVG: 12800 -25.5248 39.9086 -28.0559 43.8369 2.19039 -21.2968 -36.9552 16.6739 42.4565 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12800 CPU: 37.9665, 0.0028617/step Wall: 37.9665, 0.0028617/step, 0.000317967 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12800 326.6953 1036.6838 1765.4475 47.9435 -259011.7370 31084.3323 83.0697 0.0000 8773.6855 -215893.8792 76.6228 -224667.5647 -215866.8608 76.7111 -15.3222 28.4036 529311.7577 6.4538 6.3740 PRESSURE: 12840 65.7203 128.113 -36.9446 120.28 51.2889 -72.2084 -23.9825 31.4774 114.236 GPRESSURE: 12840 106.652 82.156 -76.1219 177.754 56.2265 -37.3641 -22.8187 9.47621 196.531 PRESSAVG: 12840 -40.6945 69.5998 -43.5294 72.7794 -15.0944 -69.248 -35.3987 37.3953 52.8298 GPRESSAVG: 12840 -41.0322 63.3217 -43.5165 75.5806 -16.3253 -69.6203 -37.2139 39.4879 54.005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12840 CPU: 38.0812, 0.00286982/step Wall: 38.0812, 0.00286982/step, 0.000286982 hours remaining, 205.230469 MB of memory in use. ENERGY: 12840 352.3445 1039.7789 1778.2458 48.8754 -259291.6869 31335.1278 79.2541 0.0000 8780.7704 -215877.2901 76.6847 -224658.0605 -215850.2257 76.6416 77.0816 119.8032 529191.4172 -0.9864 -1.1175 PRESSURE: 12880 60.3933 110.619 -6.06585 93.5843 284.686 -77.2063 3.20633 -17.6135 50.1074 GPRESSURE: 12880 64.7706 88.7539 -21.05 78.7336 340.168 -49.9474 -0.998945 -20.4524 125.342 PRESSAVG: 12880 2.12699 145.294 -26.6047 127.074 55.5064 -60.018 -23.6543 24.5712 -40.6614 GPRESSAVG: 12880 1.45931 145.022 -25.82 126.591 54.9126 -62.2211 -24.6509 29.6152 -39.5769 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12880 CPU: 38.1962, 0.00287375/step Wall: 38.1962, 0.00287374/step, 0.000255444 hours remaining, 205.230469 MB of memory in use. ENERGY: 12880 318.1890 1040.2492 1767.0956 52.4713 -259301.9670 31388.3348 77.3768 0.0000 8793.5117 -215864.7386 76.7959 -224658.2504 -215836.4995 76.7012 131.7289 176.7603 529082.0100 5.6573 5.5984 PRESSURE: 12920 35.8913 133.634 -54.8025 125.223 62.8451 109.053 -30.6065 80.5211 139.661 GPRESSURE: 12920 76.7201 134.498 -58.1123 137.726 109.22 83.348 -62.865 73.9499 184.687 PRESSAVG: 12920 -20.8827 66.0218 -23.5837 51.3733 29.5096 29.3928 -7.09974 36.0345 -13.5446 GPRESSAVG: 12920 -19.8006 65.8418 -23.5677 52.0257 28.7569 24.8655 -8.33143 29.631 -14.2008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12920 CPU: 38.3092, 0.00282443/step Wall: 38.3092, 0.00282443/step, 0.000219678 hours remaining, 205.230469 MB of memory in use. ENERGY: 12920 313.0838 1052.1011 1774.8047 49.9783 -259302.9486 31357.7165 79.9358 0.0000 8854.2336 -215821.0948 77.3262 -224675.3283 -215793.0418 76.9994 79.4660 123.5424 529495.4867 -1.6392 -1.7482 PRESSURE: 12960 33.2627 -53.2402 4.98324 -51.3422 15.8315 103.247 47.5084 40.7218 -6.79113 GPRESSURE: 12960 59.6068 -85.2837 22.5979 -25.7689 61.6355 80.5133 54.5697 104.937 54.0447 PRESSAVG: 12960 -24.5072 78.0341 -36.0261 81.0788 21.6572 115.687 -6.14388 68.2298 -29.7768 GPRESSAVG: 12960 -25.7867 84.5353 -33.7899 81.6069 21.2378 117.892 -8.68601 73.2848 -28.2115 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12960 CPU: 38.4237, 0.00286234/step Wall: 38.4237, 0.00286234/step, 0.000190823 hours remaining, 205.230469 MB of memory in use. ENERGY: 12960 324.8216 1031.7487 1766.3093 52.5542 -259222.4789 31308.4402 73.4942 0.0000 8838.8375 -215826.2731 77.1918 -224665.1106 -215797.2990 77.0274 14.1010 58.4290 529744.5948 -10.8756 -10.9202 PRESSURE: 13000 -75.16 -21.3054 -83.1524 -24.5245 -19.5974 111.518 -74.5242 63.7426 -25.7609 GPRESSURE: 13000 -24.5377 -18.7843 -95.1888 28.0977 24.9926 74.5681 -54.7366 107.449 12.0433 PRESSAVG: 13000 0.192308 4.51934 -22.9858 0.889297 -40.4877 147.308 12.698 82.3648 47.021 GPRESSAVG: 13000 -1.74035 -0.415778 -20.9278 0.306081 -40.1561 143.996 14.6366 84.8728 49.2676 TIMING: 13000 CPU: 38.5391, 0.00288502/step Wall: 38.5391, 0.00288502/step, 0.000160279 hours remaining, 205.230469 MB of memory in use. ENERGY: 13000 340.7231 1049.7407 1765.6849 51.6411 -259115.9100 31220.5410 73.4246 0.0000 8816.0727 -215798.0818 76.9930 -224614.1545 -215770.0359 77.0622 -40.1728 4.1661 529513.2654 2.2419 2.4570 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 -195.349 92.0062 27.9031 88.8482 -36.8912 -24.6874 15.232 7.72341 74.9956 GPRESSURE: 13040 -171.566 53.4666 14.0099 78.3289 18.3443 -24.8411 54.8972 1.89472 127.308 PRESSAVG: 13040 -63.6716 59.1815 -17.7257 49.703 -5.68286 8.55287 -18.6936 12.3361 71.7579 GPRESSAVG: 13040 -61.6309 60.4956 -22.7545 47.822 -4.20373 10.55 -15.5443 7.12094 67.6287 TIMING: 13040 CPU: 38.6697, 0.00326641/step Wall: 38.6697, 0.00326641/step, 0.000145174 hours remaining, 205.230469 MB of memory in use. ENERGY: 13040 342.0990 1040.6259 1769.5522 47.7363 -259019.9366 31132.5754 77.3498 0.0000 8819.4632 -215790.5348 77.0226 -224609.9980 -215761.8691 77.2584 -52.4149 -8.6377 529344.0078 0.8012 0.5980 PRESSURE: 13080 -73.0652 16.0187 -46.8788 53.0744 -181.3 37.7447 -34.8515 35.8345 39.431 GPRESSURE: 13080 -12.3687 64.2408 -93.3149 22.8735 -139.68 42.5633 26.9133 43.2443 68.9792 PRESSAVG: 13080 -122.956 70.9701 5.31196 88.1645 -10.459 -0.390995 -9.16167 21.0869 170.343 GPRESSAVG: 13080 -122.818 70.8657 2.24246 89.636 -8.7904 -0.131415 -3.05506 19.4994 168.43 TIMING: 13080 CPU: 38.7839, 0.00285455/step Wall: 38.7839, 0.00285455/step, 9.51516e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 13080 341.5383 1028.2177 1767.0946 48.7861 -258955.4243 31026.7669 75.9803 0.0000 8885.0537 -215781.9866 77.5954 -224667.0403 -215753.0238 77.2556 -71.6448 -27.6899 529231.4409 12.3093 12.2736 PRESSURE: 13120 -95.9656 -10.6134 -10.846 21.3648 4.1924 21.9437 31.0018 -7.85417 187.791 GPRESSURE: 13120 -50.0498 -80.0725 -54.7643 8.11106 41.6376 -14.6736 30.8921 44.7676 235.672 PRESSAVG: 13120 -76.2695 10.1855 -63.0795 46.9743 -55.2925 22.4781 -32.4215 2.8241 135.32 GPRESSAVG: 13120 -78.5572 10.0273 -63.9072 46.4165 -56.0647 27.5195 -35.1399 3.96249 137.739 TIMING: 13120 CPU: 38.898, 0.00285343/step Wall: 38.898, 0.00285343/step, 6.34095e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 13120 348.5340 1030.4299 1767.0937 49.8916 -259251.5652 31306.0382 80.7375 0.0000 8896.0475 -215772.7927 77.6914 -224668.8403 -215743.6665 77.3035 32.0060 75.7533 529088.3944 1.2526 1.0389 PRESSURE: 13160 -64.7784 -9.72926 -64.2068 -11.1593 23.8689 -83.1788 -18.3614 -65.0476 144.201 GPRESSURE: 13160 -12.732 7.12797 -21.961 -9.96602 41.186 -83.7225 -70.8762 -74.7524 205.078 PRESSAVG: 13160 -106.72 27.8677 -3.0632 41.8971 -16.2586 -8.74283 47.3593 -12.8331 93.638 GPRESSAVG: 13160 -106.026 31.0261 -1.6608 39.1433 -15.7638 -14.2362 45.7055 -12.4744 93.6899 TIMING: 13160 CPU: 39.0118, 0.00284368/step Wall: 39.0118, 0.00284368/step, 3.15964e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 13160 329.0308 1037.8845 1782.3968 49.8589 -259115.4458 31208.1976 84.8324 0.0000 8864.4238 -215758.8210 77.4152 -224623.2448 -215730.3143 77.2640 34.4305 77.8439 529394.2644 -9.7803 -9.3665 PRESSURE: 13200 -29.7644 14.2685 25.1384 22.8431 189.924 -41.4093 55.0403 -21.174 -69.9148 GPRESSURE: 13200 -12.706 54.6145 18.4917 3.85438 217.639 -27.1884 27.4784 -4.94711 20.06 PRESSAVG: 13200 -34.8723 41.3244 -18.892 50.0882 -20.6648 -46.584 17.3813 -16.3957 30.0976 GPRESSAVG: 13200 -36.2717 40.7659 -16.9696 53.3465 -24.0136 -38.9212 21.0085 -22.5084 34.2907 TIMING: 13200 CPU: 39.1262, 0.00286023/step Wall: 39.1262, 0.00286023/step, 0 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13200 329.3119 1045.6557 1763.2678 50.5746 -259087.3247 31170.0303 80.7783 0.0000 8875.0774 -215772.6288 77.5083 -224647.7062 -215742.6913 77.3135 30.0816 74.9978 529192.5925 -8.4798 -8.6649 TCL: Setting parameter langevintemp to 81 TCL: Setting parameter langevinpistontemp to 81 TCL: Running for 600 steps PRESSURE: 13200 -29.1687 13.6707 27.0663 22.2454 191.346 -40.4112 56.9684 -20.1758 -69.3925 GPRESSURE: 13200 -12.7177 54.7756 18.5425 4.01556 217.743 -26.9385 27.5295 -4.69711 20.1379 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 329.3119 1045.6557 1763.2678 50.5746 -259087.3248 31170.0303 80.7783 0.0000 8874.8071 -215772.8992 77.5059 -224647.7062 -215744.2653 77.5059 30.9282 75.0545 529192.5925 30.9282 75.0545 PRESSURE: 13240 -16.8661 -2.26331 -41.1861 26.0579 -110.097 28.9094 -13.6885 39.8295 47.7301 GPRESSURE: 13240 36.1195 67.6566 -68.8024 -28.181 -76.0425 9.51601 -27.4925 55.9184 85.4646 PRESSAVG: 13240 -91.7085 20.4245 -55.9719 40.709 26.5353 0.998273 -27.921 14.1664 85.2697 GPRESSAVG: 13240 -91.0701 19.548 -57.6265 38.5199 30.7452 -5.3865 -29.4147 22.7275 80.7532 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13240 CPU: 39.2471, 0.00285433/step Wall: 39.2471, 0.00285433/step, 0.000444006 hours remaining, 205.230469 MB of memory in use. ENERGY: 13240 334.7232 1046.4504 1759.8183 55.4741 -259037.8347 31122.0581 77.5665 0.0000 8890.5344 -215751.2097 77.6432 -224641.7441 -215721.7693 77.2487 -26.4111 15.1805 529174.7693 6.6988 6.8094 PRESSURE: 13280 -278.792 141.547 -58.9539 156.571 -139.784 -90.1467 -28.1025 -79.8729 -197.676 GPRESSURE: 13280 -253.527 156.977 -74.9317 148.761 -61.9263 -91.7324 -62.2444 -81.0994 -169.052 PRESSAVG: 13280 -22.1441 51.5044 -17.1371 69.8906 53.0185 -47.9187 7.4299 -41.727 -33.4568 GPRESSAVG: 13280 -17.8705 51.1529 -17.1015 70.0429 50.254 -43.3235 4.30279 -47.6144 -34.7144 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13280 CPU: 39.3607, 0.00284077/step Wall: 39.3607, 0.00284077/step, 0.000410334 hours remaining, 205.230469 MB of memory in use. ENERGY: 13280 344.4505 1006.6859 1770.9236 56.4730 -258772.3898 30903.8179 78.0510 0.0000 8865.7440 -215746.2441 77.4267 -224611.9881 -215718.1100 77.5059 -205.4174 -161.5016 529924.8807 -0.8608 -0.7769 PRESSURE: 13320 -360.952 5.82072 -157.419 29.9161 -60.2188 9.66867 -106.342 30.4988 -71.9605 GPRESSURE: 13320 -313.313 -7.3635 -123.363 56.41 -19.8738 -12.9539 -116.452 38.5067 -29.5873 PRESSAVG: 13320 -113.25 66.7633 -50.5418 82.3552 45.2556 -13.4709 -21.4545 9.18026 95.8666 GPRESSAVG: 13320 -112.158 70.152 -49.117 82.0052 45.7747 -19.6236 -22.4154 12.853 94.653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13320 CPU: 39.4739, 0.0028289/step Wall: 39.4739, 0.0028289/step, 0.000377187 hours remaining, 205.230469 MB of memory in use. ENERGY: 13320 345.1582 1044.5124 1775.7923 47.8076 -258898.4026 31052.5854 81.7400 0.0000 8834.9018 -215715.9049 77.1574 -224550.8068 -215687.1272 77.7300 -164.3772 -120.9248 530034.7439 9.2908 9.4231 PRESSURE: 13360 -266.728 3.15307 -121.796 5.50657 -83.5253 -11.0596 -48.7156 -18.0052 40.4552 GPRESSURE: 13360 -222.871 37.9371 -138.017 -1.08206 -49.9482 -39.68 -30.4122 -11.5831 91.5486 PRESSAVG: 13360 -125.267 46.1034 -75.928 65.427 30.399 14.4075 -0.482838 20.3688 86.2352 GPRESSAVG: 13360 -130.136 40.3624 -76.4567 70.1405 29.9691 17.0602 -4.12044 16.2692 91.6298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13360 CPU: 39.587, 0.00282749/step Wall: 39.587, 0.00282749/step, 0.000345582 hours remaining, 205.230469 MB of memory in use. ENERGY: 13360 342.1714 1047.1319 1776.9829 49.2559 -258960.4072 31094.8992 77.3515 0.0000 8869.2687 -215703.3457 77.4575 -224572.6145 -215674.9711 77.6422 -103.2661 -60.4234 529829.9781 -2.8777 -2.8457 PRESSURE: 13400 -101.069 117.628 -101.255 102.196 -69.5094 82.9494 -49.5626 37.5575 83.7446 GPRESSURE: 13400 -43.2643 81.6692 -44.281 105.536 -1.54734 114.548 -86.1979 49.0999 91.5261 PRESSAVG: 13400 -31.2655 61.2988 -89.8219 50.8004 -20.5429 8.53091 -30.8747 -18.6798 97.3366 GPRESSAVG: 13400 -29.7906 69.0024 -91.3912 40.6404 -19.2537 9.31643 -26.3868 -16.4684 94.44 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13400 CPU: 39.7013, 0.00285665/step Wall: 39.7013, 0.00285666/step, 0.000317406 hours remaining, 205.230469 MB of memory in use. ENERGY: 13400 332.7833 1049.9362 1759.0993 52.3387 -258941.4512 31088.6376 75.7883 0.0000 8909.4136 -215673.4541 77.8081 -224582.8677 -215643.5511 77.7569 -28.9445 15.5715 529520.8270 15.1761 15.1319 PRESSURE: 13440 -135.764 25.4057 -108.285 20.7388 0.521353 89.0208 -68.9036 41.8271 153.926 GPRESSURE: 13440 -100.631 48.4516 -97.7301 12.6389 45.9056 63.4213 -63.5784 65.0849 210.975 PRESSAVG: 13440 -97.8406 80.7095 -5.17444 71.4967 -12.4727 71.8916 40.0716 22.2119 83.0675 GPRESSAVG: 13440 -97.4551 72.9685 -2.68391 83.3614 -14.8443 73.2514 37.3879 23.1468 85.0728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13440 CPU: 39.8159, 0.00286501/step Wall: 39.8159, 0.00286501/step, 0.000286501 hours remaining, 205.230469 MB of memory in use. ENERGY: 13440 348.3118 1054.4037 1766.0409 52.4864 -259106.4785 31198.7401 75.1856 0.0000 8959.5842 -215651.7259 78.2463 -224611.3101 -215622.8280 78.0165 6.2279 52.0832 529147.8149 -9.0819 -9.0755 PRESSURE: 13480 -171.138 115.601 -40.8225 105.948 -30.8278 23.0191 -2.82426 63.7942 -41.3358 GPRESSURE: 13480 -107.872 96.7374 14.0126 95.9317 -11.3726 31.0118 -16.556 83.1918 10.6058 PRESSAVG: 13480 -61.6778 110.517 -59.7806 105.069 14.3757 89.0626 -18.7325 78.6026 31.3205 GPRESSAVG: 13480 -62.611 112.939 -63.7631 98.7399 16.2068 90.9556 -17.5766 73.4558 30.3257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13480 CPU: 39.9303, 0.00286126/step Wall: 39.9303, 0.00286126/step, 0.000254334 hours remaining, 205.230469 MB of memory in use. ENERGY: 13480 351.4714 1041.9239 1766.3399 51.0956 -258989.4901 31117.0814 77.3416 0.0000 8929.1878 -215655.0485 77.9808 -224584.2363 -215625.8322 77.8025 -81.1006 -36.2131 529357.1598 -5.3272 -5.3595 PRESSURE: 13520 -78.4576 59.5222 -87.5618 50.7713 -43.5977 -97.0855 -26.7187 -22.5193 -129.045 GPRESSURE: 13520 -37.1594 127.324 -86.6262 24.7677 -27.635 -133.037 8.25302 -21.1074 -59.9513 PRESSAVG: 13520 -56.4142 83.6114 -72.335 75.7135 -21.3856 -34.3572 -28.162 34.8086 68.2656 GPRESSAVG: 13520 -52.3928 87.8381 -66.5269 73.7913 -23.1596 -44.906 -29.7723 44.9661 66.1416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13520 CPU: 40.0445, 0.0028555/step Wall: 40.0445, 0.0028555/step, 0.000222094 hours remaining, 205.230469 MB of memory in use. ENERGY: 13520 347.7339 1049.7599 1758.8317 53.1722 -258930.9431 31089.7200 75.7187 0.0000 8923.3959 -215632.6108 77.9302 -224556.0067 -215605.0392 77.9454 -83.7001 -41.5819 529593.8593 -3.1781 -3.1369 PRESSURE: 13560 -122.554 122.731 -67.3084 114.869 -103.814 -57.5571 4.67595 -46.6086 -75.2024 GPRESSURE: 13560 -96.5379 141.565 -74.0645 93.6448 -71.6757 -79.4753 -19.8707 -27.3734 -7.40826 PRESSAVG: 13560 -66.2225 66.734 -77.7691 57.9279 -24.4359 -28.6494 -5.04058 20.5758 84.1944 GPRESSAVG: 13560 -68.221 65.4133 -81.2023 63.7362 -24.7166 -24.3013 0.277703 21.3977 86.7609 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13560 CPU: 40.1597, 0.00287904/step Wall: 40.1597, 0.00287904/step, 0.000191936 hours remaining, 205.230469 MB of memory in use. ENERGY: 13560 334.8925 1037.7608 1769.4654 47.2472 -258819.5314 30997.9989 75.9769 0.0000 8928.2129 -215627.9767 77.9723 -224556.1896 -215598.9261 78.0511 -100.5237 -58.5406 529480.9933 -2.1547 -2.0589 PRESSURE: 13600 -151.037 28.5314 -77.3655 53.4169 -6.11645 301.953 -59.8111 239.766 -97.1274 GPRESSURE: 13600 -137.326 -19.854 -97.7023 77.2807 52.2169 233.167 -28.6216 254.401 -40.2083 PRESSAVG: 13600 3.03658 57.5604 -70.7508 62.478 -38.8159 98.1806 -17.798 69.2861 21.4454 GPRESSAVG: 13600 1.34168 53.3524 -74.7121 59.7655 -40.0406 99.642 -20.6561 63.9041 24.2088 TIMING: 13600 CPU: 40.2742, 0.00286226/step Wall: 40.2742, 0.00286226/step, 0.000159015 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13600 345.4698 1054.3406 1774.2859 53.9029 -258896.4382 31033.2631 79.8397 0.0000 8938.7806 -215616.5555 78.0646 -224555.3361 -215589.5019 78.1841 -84.7604 -41.7726 529199.2053 -4.7779 -4.8300 PRESSURE: 13640 -149.56 38.1616 36.6634 64.6221 -143.203 111.899 -5.85397 28.0385 -113.429 GPRESSURE: 13640 -107.435 28.4661 26.4954 79.1856 -136.188 112.921 39.6566 -25.4984 -35.0793 PRESSAVG: 13640 -6.23008 35.6884 9.72045 66.108 9.78112 102.26 -11.2386 30.0092 0.931687 GPRESSAVG: 13640 -7.58472 37.0366 13.5991 62.9715 14.263 105.837 -10.5322 25.0286 -2.18961 TIMING: 13640 CPU: 40.3886, 0.00286037/step Wall: 40.3886, 0.00286037/step, 0.000127128 hours remaining, 205.230469 MB of memory in use. ENERGY: 13640 349.9487 1047.7180 1764.7365 50.9925 -258921.6075 31052.5052 79.9802 0.0000 8971.5007 -215604.2257 78.3503 -224575.7264 -215573.8189 78.2957 -135.3973 -92.9008 529287.0113 1.4942 1.4962 PRESSURE: 13680 -178.615 56.8998 64.1545 74.393 -89.6563 58.9702 23.9491 -23.9399 -74.6943 GPRESSURE: 13680 -149.737 52.6306 84.0775 63.0106 -19.6309 53.5869 39.0231 9.02322 -49.3558 PRESSAVG: 13680 -66.9227 88.1971 74.2781 107.13 18.1201 167.629 33.49 83.129 33.7007 GPRESSAVG: 13680 -63.8666 91.1152 74.5093 107.432 15.1689 161.949 34.5701 91.0615 33.981 TIMING: 13680 CPU: 40.5025, 0.00284684/step Wall: 40.5025, 0.00284684/step, 9.48946e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 13680 350.7137 1036.1391 1761.5413 56.6512 -258925.7052 31071.0680 83.3922 0.0000 8985.4378 -215580.7618 78.4721 -224566.1996 -215552.2474 78.2911 -114.3217 -72.9080 529487.2578 -5.0340 -4.9056 PRESSURE: 13720 -191.199 10.3137 -75.6617 21.3167 -84.8322 78.0841 -83.7948 60.1996 -97.4862 GPRESSURE: 13720 -151.86 -51.5817 -42.9331 62.7623 -63.3122 90.8897 -84.9984 67.4685 -29.6125 PRESSAVG: 13720 -56.2944 62.4043 4.64637 78.3705 66.3526 28.9834 -25.3775 -30.4573 13.4283 GPRESSAVG: 13720 -59.902 58.843 9.03326 79.0787 69.7911 33.0533 -29.507 -30.9087 14.3825 TIMING: 13720 CPU: 40.6162, 0.00284264/step Wall: 40.6162, 0.00284264/step, 6.31698e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 13720 341.8745 1038.4221 1763.3834 49.0582 -258818.0354 30985.2357 79.3235 0.0000 8986.9022 -215573.8358 78.4849 -224560.7380 -215545.6095 78.4200 -124.5058 -81.5948 529640.3883 7.8288 8.0905 PRESSURE: 13760 -67.7446 20.5359 -146.938 -7.64738 22.4147 -23.9884 -123.227 5.31731 52.6236 GPRESSURE: 13760 -8.01106 34.1477 -164.94 -15.7636 56.1569 33.4939 -62.1945 21.7774 89.4558 PRESSAVG: 13760 -55.9251 0.300542 -97.8172 -13.3963 42.7442 25.3286 -85.8401 33.1505 -1.79679 GPRESSAVG: 13760 -55.1651 6.28663 -97.8991 -14.6424 43.7215 23.8523 -86.4539 34.4735 -3.38311 TIMING: 13760 CPU: 40.7301, 0.00284765/step Wall: 40.7301, 0.00284765/step, 3.16405e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 13760 344.0683 1054.3058 1777.8412 46.4545 -258996.7487 31123.3018 76.5860 0.0000 8982.3368 -215591.8543 78.4450 -224574.1911 -215563.9043 78.3350 2.4312 45.8672 529135.0199 -4.9926 -4.9422 PRESSURE: 13800 -75.9015 62.5149 -34.0668 31.6376 59.8854 -54.1755 11.9762 22.5847 -80.262 GPRESSURE: 13800 6.24023 69.8452 -20.9747 -15.7548 73.3629 -24.1437 11.5913 35.4586 -49.6555 PRESSAVG: 13800 25.3796 64.0002 -42.8499 41.8129 55.1351 -74.5147 -1.90659 -23.4927 -47.9223 GPRESSAVG: 13800 27.6559 58.7715 -43.779 44.7783 49.3109 -69.7413 -1.18298 -24.1073 -44.7483 TIMING: 13800 CPU: 40.8441, 0.00285129/step Wall: 40.8441, 0.00285129/step, 0 hours remaining, 205.230469 MB of memory in use. ENERGY: 13800 342.7995 1063.3769 1780.0698 48.4751 -259063.8507 31191.0798 78.4844 0.0000 8957.6488 -215601.9164 78.2294 -224559.5652 -215571.9497 78.3033 -32.0927 9.9825 529132.6725 10.8641 10.7395 TCL: Setting parameter langevintemp to 82 TCL: Setting parameter langevinpistontemp to 82 TCL: Running for 600 steps PRESSURE: 13800 -74.9927 63.5617 -33.1761 32.6847 56.325 -54.8806 12.867 21.8796 -79.3898 GPRESSURE: 13800 6.35307 69.9667 -20.8875 -15.6329 73.4927 -24.0687 11.6786 35.5336 -49.6903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 13800 342.7995 1063.3769 1780.0698 48.4751 -259063.8510 31191.0798 78.4844 0.0000 8957.3726 -215602.1928 78.2270 -224559.5654 -215572.9779 78.2270 -32.6858 10.0518 529132.6725 -32.6858 10.0518 PRESSURE: 13840 -133.578 162.982 -120.738 90.5145 66.4645 -64.4455 -79.2354 22.778 145.335 GPRESSURE: 13840 -99.894 109.244 -97.1179 143.42 101.909 -82.9338 -75.9073 45.0406 212.207 PRESSAVG: 13840 -106.617 121.511 -80.2833 62.0038 -11.2001 -78.9683 -35.5814 0.78942 82.3518 GPRESSAVG: 13840 -105.087 117.529 -81.6035 62.6373 -12.8611 -79.6026 -37.1511 -6.38765 82.6456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13840 CPU: 40.9648, 0.00285434/step Wall: 40.9648, 0.00285434/step, 0.000444009 hours remaining, 205.230469 MB of memory in use. ENERGY: 13840 345.0303 1044.3325 1780.8322 48.2812 -259084.0196 31193.1523 80.8673 0.0000 9005.7450 -215585.7788 78.6494 -224591.5238 -215554.6191 78.4855 26.0741 71.4073 528717.3191 -11.8218 -11.7675 PRESSURE: 13880 -54.6745 76.1599 -84.9017 27.5381 -114.648 -78.589 -31.9874 41.0892 105.763 GPRESSURE: 13880 -31.0043 51.8579 -42.8208 -8.24327 -44.5605 -63.1355 -68.1834 47.7774 139.424 PRESSAVG: 13880 -20.7023 99.3723 -44.5973 40.1149 -29.1662 -54.7021 4.86662 52.3876 41.1876 GPRESSAVG: 13880 -23.4039 108.519 -41.9223 33.7376 -25.0465 -55.0956 10.0244 55.7852 39.5643 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13880 CPU: 41.0792, 0.00286055/step Wall: 41.0792, 0.00286055/step, 0.000413191 hours remaining, 205.230469 MB of memory in use. ENERGY: 13880 352.9370 1041.3908 1768.6539 56.3615 -258938.0874 31129.9736 82.0346 0.0000 8941.3156 -215565.4205 78.0867 -224506.7360 -215538.5343 78.5266 -21.1865 21.2863 528641.4763 -2.8936 -2.9620 PRESSURE: 13920 -81.423 20.2629 19.9076 -19.2044 112.701 53.474 64.25 197.288 181.088 GPRESSURE: 13920 -1.23606 39.0949 -26.6055 -11.2757 141.243 38.1238 60.7829 194.394 212.027 PRESSAVG: 13920 -108.419 56.4653 -17.4211 8.43181 15.6319 -42.6606 32.5144 95.2249 53.8927 GPRESSAVG: 13920 -104.845 50.7972 -20.4585 12.5647 14.2143 -46.2639 31.2114 93.8143 51.8252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13920 CPU: 41.1922, 0.00282318/step Wall: 41.1922, 0.00282318/step, 0.000376424 hours remaining, 205.230469 MB of memory in use. ENERGY: 13920 343.2130 1064.3778 1771.7110 47.8228 -259089.9327 31252.0696 77.2533 0.0000 8978.1404 -215555.3449 78.4083 -224533.4852 -215525.7769 78.4771 70.7888 117.3447 528435.9763 -12.9649 -12.9352 PRESSURE: 13960 -116.362 152.425 -43.7954 113.046 20.8233 -75.8285 -22.493 12.5857 -71.2624 GPRESSURE: 13960 -41.7583 127.472 -40.5897 98.8923 48.3006 -98.5022 -13.3528 48.5357 -41.0139 PRESSAVG: 13960 -59.8258 8.54261 -38.2876 -26.0438 -10.2043 -22.464 -6.23143 94.4613 68.9335 GPRESSAVG: 13960 -62.243 8.3635 -39.8401 -26.6261 -7.68012 -21.796 -4.97453 100.321 68.3667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13960 CPU: 41.3058, 0.00283959/step Wall: 41.3058, 0.00283959/step, 0.000347061 hours remaining, 205.230469 MB of memory in use. ENERGY: 13960 339.9920 1076.5330 1769.8617 49.3171 -258822.6224 30984.2842 78.4369 0.0000 8988.1250 -215536.0726 78.4955 -224524.1976 -215507.0828 78.6085 -55.6004 -11.4906 529168.9114 -0.3655 -0.5188 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14000 -169.084 19.3182 -125.732 21.3938 -203.796 -14.7571 -53.7765 33.1116 -36.4398 GPRESSURE: 14000 -125.245 25.5103 -186.614 69.6697 -180.323 8.60097 -64.2978 50.6949 31.4364 PRESSAVG: 14000 -15.9725 80.174 -84.3414 62.0007 14.5633 -11.0692 -37.1487 60.2276 17.8816 GPRESSAVG: 14000 -14.5087 83.63 -84.7636 59.4381 12.2916 -14.0902 -35.9271 60.1672 18.5733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14000 CPU: 41.5001, 0.00485845/step Wall: 41.5001, 0.00485845/step, 0.000539828 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 341.6843 1032.1129 1763.4443 53.7207 -258802.0496 30996.0810 75.7693 0.0000 9031.0363 -215508.2009 78.8703 -224539.2372 -215478.0044 78.6964 -136.4399 -91.3772 529697.0718 5.4908 5.4521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 PRESSURE: 14040 -178.061 -45.7458 -126.56 -13.737 -88.4155 78.3344 -60.0982 55.2394 -103.947 GPRESSURE: 14040 -184.906 -57.2403 -90.0016 0.657226 -28.8323 105.375 -115.576 70.0884 -32.5565 PRESSAVG: 14040 -81.1834 35.0734 -95.5677 49.572 -11.2852 67.429 -25.0788 65.0306 109.165 GPRESSAVG: 14040 -86.5917 29.7832 -93.7377 56.8096 -8.59698 69.0079 -25.3132 61.6768 111.288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14040 CPU: 41.6166, 0.00291245/step Wall: 41.6166, 0.00291245/step, 0.000291245 hours remaining, 205.230469 MB of memory in use. ENERGY: 14040 355.5632 1035.9921 1778.2530 50.4807 -258945.4643 31079.8714 76.6172 0.0000 9056.6952 -215511.9915 79.0944 -224568.6867 -215482.0598 78.8132 -123.4745 -82.0983 529699.1926 5.5653 5.3663 PRESSURE: 14080 -191.312 58.2459 -58.1787 94.5507 -80.3718 47.612 -28.6568 28.1973 23.8029 GPRESSURE: 14080 -145.452 39.0104 -72.6456 102.055 -60.7038 1.40456 4.9954 62.5416 84.4019 PRESSAVG: 14080 -4.48477 39.5398 -98.9234 78.8782 -22.1456 108.241 -42.3835 97.3522 58.4047 GPRESSAVG: 14080 -1.54818 39.9365 -96.7202 74.428 -24.7927 110.123 -48.2668 95.5446 58.4365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14080 CPU: 41.7306, 0.00285089/step Wall: 41.7306, 0.00285089/step, 0.000253412 hours remaining, 205.230469 MB of memory in use. ENERGY: 14080 345.1831 1050.8312 1759.9600 45.1779 -258809.2389 30997.9487 78.7211 0.0000 9044.4714 -215486.9455 78.9876 -224531.4169 -215456.7378 79.1472 -82.6271 -40.5846 529662.5347 10.5914 10.6986 PRESSURE: 14120 -9.62577 120.026 62.0627 134.389 115.141 157.779 27.6591 111.121 14.251 GPRESSURE: 14120 10.5596 111.957 60.3999 134.357 162.599 112.467 36.4681 138.509 82.9762 PRESSAVG: 14120 -147.04 59.6569 -46.7274 84.5171 44.1315 59.7543 -51.6494 19.689 108.07 GPRESSAVG: 14120 -145.29 60.9259 -45.1495 85.3691 46.902 51.8547 -54.0596 21.8123 103.825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14120 CPU: 41.8452, 0.00286429/step Wall: 41.8452, 0.00286429/step, 0.000222778 hours remaining, 205.230469 MB of memory in use. ENERGY: 14120 346.5608 1055.0052 1774.3206 51.2280 -258946.0696 31169.8612 76.8560 0.0000 8981.6189 -215490.6188 78.4387 -224472.2378 -215461.0440 78.8429 39.9221 85.3782 529039.5928 1.7205 1.8123 PRESSURE: 14160 64.4464 162.947 -5.32873 160.21 15.193 40.6315 -25.9064 -48.6228 28.102 GPRESSURE: 14160 112.658 195.549 3.51792 102.777 75.3999 33.8985 -12.7719 -1.94062 37.9188 PRESSAVG: 14160 18.3651 131.346 44.2086 137.807 -68.9622 103.581 9.6209 43.6563 5.55027 GPRESSAVG: 14160 18.5317 128.562 39.2672 139.801 -69.7971 107.306 21.6626 41.6576 6.33162 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14160 CPU: 41.9603, 0.00287767/step Wall: 41.9603, 0.00287767/step, 0.000191845 hours remaining, 205.230469 MB of memory in use. ENERGY: 14160 342.8681 1041.4332 1764.9841 53.4208 -258960.0959 31124.7993 79.6752 0.0000 9060.0494 -215492.8658 79.1237 -224552.9152 -215462.0097 78.7609 35.9138 75.3256 529008.7713 -15.0156 -14.9779 PRESSURE: 14200 -53.5073 50.2319 -8.48198 58.3909 121.759 149.567 9.65775 53.6521 -38.1956 GPRESSURE: 14200 -37.7416 38.0148 22.6963 91.7699 175.706 202.706 13.9951 -0.925094 18.0295 PRESSAVG: 14200 -19.1129 73.4687 29.3992 70.5044 66.0093 140.909 22.4661 41.7517 -27.6321 GPRESSAVG: 14200 -20.9244 77.0892 31.1768 69.0519 65.0126 143.018 21.4751 41.7948 -25.0641 TIMING: 14200 CPU: 42.074, 0.00284177/step Wall: 42.074, 0.00284176/step, 0.000157876 hours remaining, 205.230469 MB of memory in use. ENERGY: 14200 335.5210 1057.5896 1768.2790 52.5893 -258908.8259 31072.8278 77.3283 0.0000 9078.7902 -215465.9006 79.2873 -224544.6909 -215437.3920 79.2448 10.0186 51.9981 528865.9611 6.4214 6.3414 PRESSURE: 14240 -39.2369 -45.6538 -12.1434 -15.0099 75.4898 169.219 20.2263 119.702 -82.1658 GPRESSURE: 14240 39.5329 -41.2131 23.4939 -15.9933 81.7643 159.247 -12.2722 153.165 -35.9061 PRESSAVG: 14240 5.0784 42.4003 -24.802 63.8345 60.7689 120.164 7.98676 39.9107 -72.1555 GPRESSAVG: 14240 5.03492 43.8527 -22.165 63.3477 60.2552 116.821 7.09935 42.5696 -71.6312 TIMING: 14240 CPU: 42.1882, 0.00285471/step Wall: 42.1882, 0.00285472/step, 0.000126876 hours remaining, 205.230469 MB of memory in use. ENERGY: 14240 343.2740 1049.6465 1763.8881 49.7188 -258806.5753 31053.1445 77.4110 0.0000 9035.7648 -215433.7275 78.9116 -224469.4924 -215404.6982 78.9757 -15.3043 28.4637 528881.9096 -2.1027 -2.1137 PRESSURE: 14280 50.4735 61.6427 -22.195 86.0709 -87.6388 13.4549 28.8281 63.3959 -88.3798 GPRESSURE: 14280 57.3513 98.8974 -4.7804 13.9861 -56.5469 3.41462 4.21074 99.3889 9.03158 PRESSAVG: 14280 -10.7496 -15.8307 5.52339 16.4485 6.79845 79.7079 51.0833 86.0031 -5.87982 GPRESSAVG: 14280 -9.64851 -20.6396 3.81758 15.9269 6.00998 85.7479 47.869 83.2909 -5.92988 TIMING: 14280 CPU: 42.3022, 0.00285183/step Wall: 42.3022, 0.00285183/step, 9.50609e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 14280 342.0162 1069.5580 1775.2361 56.6779 -259002.5362 31153.5253 79.3277 0.0000 9104.2283 -215421.9666 79.5095 -224526.1949 -215394.2088 79.2529 -41.8484 3.2787 528705.9023 -3.2770 -3.1895 PRESSURE: 14320 -76.2769 36.8969 29.624 51.8243 -85.414 -33.7305 59.3706 67.0866 -172.935 GPRESSURE: 14320 -22.4866 44.7643 41.5483 40.4725 -54.1097 -9.61501 66.7564 56.9877 -135.191 PRESSAVG: 14320 3.36444 1.17218 -18.7309 23.4821 -0.514482 8.41656 25.0739 81.2498 -10.221 GPRESSAVG: 14320 2.96294 5.4854 -23.4381 20.9706 -0.952965 7.77182 26.423 77.5482 -10.2369 TIMING: 14320 CPU: 42.4163, 0.00285122/step Wall: 42.4163, 0.00285122/step, 6.33604e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 14320 342.4836 1042.9989 1778.0926 49.5265 -258762.8992 30993.3447 81.5570 0.0000 9063.8014 -215411.0945 79.1564 -224474.8959 -215381.1157 79.3706 -111.5420 -70.5959 529035.5905 -2.4570 -2.7423 PRESSURE: 14360 -293.332 24.9691 -110.043 1.90805 -58.9682 -140.011 -137.204 -14.1283 81.8064 GPRESSURE: 14360 -259.627 15.0736 -90.6241 42.3542 -6.71208 -155.343 -175.858 5.33396 121.602 PRESSAVG: 14360 -57.8665 73.958 -8.52908 72.3083 -71.9326 -44.7509 -10.4974 65.7811 122.813 GPRESSAVG: 14360 -58.7639 75.1894 -14.0058 73.5581 -67.4651 -49.0438 -9.70241 72.6008 119.919 TIMING: 14360 CPU: 42.5302, 0.00284729/step Wall: 42.5302, 0.00284729/step, 3.16365e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 14360 357.4876 1055.4112 1762.1754 53.0572 -258745.2679 30978.4428 86.5021 0.0000 9056.8344 -215395.3572 79.0956 -224452.1916 -215366.3812 79.5091 -90.1645 -48.2459 528843.4674 -2.3286 -2.1033 PRESSURE: 14400 -50.6822 99.5393 20.6683 42.1649 -215.04 93.4933 9.41129 144.906 96.5149 GPRESSURE: 14400 16.8953 84.5898 33.2717 28.7341 -161.422 98.4409 9.74486 154.115 107.841 PRESSAVG: 14400 -46.1306 63.1823 -59.3407 17.1802 -6.43074 -22.9262 -81.004 75.4159 80.2638 GPRESSAVG: 14400 -43.2023 57.8179 -53.2367 13.1093 -8.66167 -17.3091 -77.8705 70.2421 79.1133 TIMING: 14400 CPU: 42.6443, 0.00285256/step Wall: 42.6443, 0.00285256/step, 0 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14400 343.0051 1044.4839 1766.1254 52.7194 -258703.8799 30934.1817 83.2794 0.0000 9086.1544 -215393.9307 79.3516 -224480.0851 -215363.6774 79.4011 -56.4026 -12.2284 529108.1889 9.2342 9.0831 TCL: Setting parameter langevintemp to 83 TCL: Setting parameter langevinpistontemp to 83 TCL: Running for 600 steps PRESSURE: 14400 -49.373 98.8244 22.8555 41.4498 -213.032 90.9448 11.5987 142.358 98.1631 GPRESSURE: 14400 16.886 84.8766 33.3273 29.0207 -161.18 98.7001 9.8007 154.374 107.725 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: 14400 343.0051 1044.4839 1766.1254 52.7194 -258703.8804 30934.1817 83.2794 0.0000 9085.8758 -215394.2099 79.3492 -224480.0856 -215364.6375 79.3492 -54.7473 -12.1894 529108.1889 -54.7473 -12.1894 PRESSURE: 14440 -121.272 135.118 -117.922 86.1123 -30.9841 11.0978 -94.6975 32.7774 3.87889 GPRESSURE: 14440 -77.4006 122.771 -105.047 64.4388 17.8366 28.9262 -134.563 36.267 36.7934 PRESSAVG: 14440 -49.3791 125.612 -14.9074 72.1086 -57.0547 18.5753 -11.4431 48.2867 84.8726 GPRESSAVG: 14440 -52.6331 123.089 -17.6582 78.3201 -56.8852 18.2735 -12.5692 47.7022 87.7913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14440 CPU: 42.7643, 0.00282822/step Wall: 42.7643, 0.00282822/step, 0.000439946 hours remaining, 205.230469 MB of memory in use. ENERGY: 14440 344.4675 1082.8197 1772.5570 50.6811 -258822.8840 30976.8350 79.6422 0.0000 9121.8390 -215394.0425 79.6633 -224515.8814 -215365.1250 79.6304 -49.4591 -7.5902 529013.8744 -7.1871 -7.2423 PRESSURE: 14480 -76.7125 46.7864 -87.584 39.7898 47.4788 42.4426 -59.4315 58.2082 26.9463 GPRESSURE: 14480 -44.0673 89.9919 -161.156 46.4389 94.7346 70.2325 -22.8578 56.9737 68.6543 PRESSAVG: 14480 -61.688 83.8797 -72.7415 52.5607 17.2418 63.9523 -42.187 80.2512 43.3939 GPRESSAVG: 14480 -59.7601 88.5535 -69.2579 53.2548 17.191 65.9586 -43.6053 85.0234 41.6956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14480 CPU: 42.8785, 0.00285504/step Wall: 42.8785, 0.00285504/step, 0.000412394 hours remaining, 205.230469 MB of memory in use. ENERGY: 14480 343.2261 1062.5484 1776.5928 56.7457 -258812.2435 31004.7697 76.2920 0.0000 9118.7426 -215373.3263 79.6362 -224492.0689 -215342.3865 79.5463 -0.7625 39.7739 528890.3740 -0.3508 -0.2911 PRESSURE: 14520 -69.7245 -20.1758 15.3211 1.81214 -48.7848 165.53 43.143 159.784 37.6649 GPRESSURE: 14520 -24.0502 -36.1203 48.8452 -15.6682 -10.0814 177.831 13.5084 153.256 83.3481 PRESSAVG: 14520 -38.1887 89.4784 -63.6968 102.398 -14.2178 53.8592 -33.7927 57.6596 52.3856 GPRESSAVG: 14520 -39.8513 89.6625 -71.7872 100.609 -14.5739 48.6938 -32.404 56.9232 54.7248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14520 CPU: 42.9926, 0.00285257/step Wall: 42.9926, 0.00285257/step, 0.000380342 hours remaining, 205.230469 MB of memory in use. ENERGY: 14520 340.5004 1068.5716 1764.5732 53.6277 -258763.0367 31003.5687 77.2288 0.0000 9116.1891 -215338.7772 79.6139 -224454.9663 -215307.2309 79.6397 -26.9481 16.4055 529023.6959 -0.0070 0.0999 PRESSURE: 14560 -151.776 102.295 -47.3195 126.042 -4.83868 85.8177 -66.4361 74.1838 -36.2307 GPRESSURE: 14560 -105.442 65.1493 -10.3514 184.315 9.70685 101.859 -72.1797 54.3199 26.7587 PRESSAVG: 14560 -31.5932 -33.7267 20.3875 -10.9245 22.9884 91.8748 27.9221 79.4495 26.8644 GPRESSAVG: 14560 -30.7229 -31.1031 27.8975 -9.24502 22.9344 96.5238 23.7062 75.1113 25.6897 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14560 CPU: 43.1071, 0.00286175/step Wall: 43.1071, 0.00286175/step, 0.000349769 hours remaining, 205.230469 MB of memory in use. ENERGY: 14560 339.3704 1068.3814 1767.3223 50.3253 -258659.2988 30944.1086 77.3814 0.0000 9122.5694 -215289.8400 79.6697 -224412.4094 -215259.8467 79.8188 -64.2818 -22.9922 529051.0904 6.0865 5.9671 PRESSURE: 14600 -160.092 16.606 89.3624 34.2827 -147.099 140.995 4.1131 194.486 96.7286 GPRESSURE: 14600 -113.3 6.50302 83.7725 36.3294 -139.667 107.436 27.495 240.687 167.108 PRESSAVG: 14600 -17.5628 79.7466 28.214 98.821 18.403 63.1384 -27.3886 86.6053 30.61 GPRESSAVG: 14600 -18.8582 75.904 30.22 100.347 18.9506 58.408 -28.2367 96.1793 31.6559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14600 CPU: 43.2215, 0.00285992/step Wall: 43.2215, 0.00285992/step, 0.000317769 hours remaining, 205.230469 MB of memory in use. ENERGY: 14600 340.4217 1066.5544 1771.6828 52.1643 -258751.3597 30974.0070 79.8188 0.0000 9182.6478 -215284.0629 80.1943 -224466.7107 -215254.8357 79.9044 -70.1540 -28.6198 528736.0121 10.4834 10.5828 PRESSURE: 14640 -57.3163 83.6189 75.6575 89.7073 -63.0052 -29.6562 -8.82747 52.6208 15.555 GPRESSURE: 14640 -22.2363 117.775 106.551 34.8659 -29.6065 -47.8665 -30.0758 49.6462 80.2016 PRESSAVG: 14640 -66.4561 45.5617 93.0698 54.5396 -42.6868 24.9273 9.87172 94.7899 106.253 GPRESSAVG: 14640 -64.326 47.8842 95.4967 50.1117 -43.2727 24.5659 11.549 90.2531 104.368 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14640 CPU: 43.3355, 0.00285076/step Wall: 43.3355, 0.00285076/step, 0.000285076 hours remaining, 205.230469 MB of memory in use. ENERGY: 14640 361.7251 1064.0900 1775.3928 51.3854 -258846.1588 31084.8583 82.4169 0.0000 9168.6203 -215257.6701 80.0718 -224426.2904 -215229.1759 80.1808 -34.9222 9.4529 528632.7867 -0.9635 -1.0769 PRESSURE: 14680 -120.516 -0.963734 0.231535 28.0573 -117.164 -19.2908 -50.4979 69.2346 115.488 GPRESSURE: 14680 -82.9214 5.48221 32.3766 24.6847 -63.9446 -52.2108 -66.7059 58.1326 160.535 PRESSAVG: 14680 -17.3069 2.47354 52.6821 18.277 -53.1638 37.5866 -19.3865 132.361 31.8049 GPRESSAVG: 14680 -20.5397 2.27457 48.646 24.2293 -52.5914 37.5208 -17.7832 136.671 34.7355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14680 CPU: 43.4483, 0.0028204/step Wall: 43.4483, 0.0028204/step, 0.000250702 hours remaining, 205.230469 MB of memory in use. ENERGY: 14680 337.2641 1062.8774 1769.7277 49.4704 -258844.2318 31092.9155 83.3708 0.0000 9196.1113 -215252.4945 80.3119 -224448.6058 -215223.2599 80.1624 -40.7308 4.5564 528711.4248 -12.8886 -12.7985 PRESSURE: 14720 164.356 56.9564 -20.5327 57.097 31.8076 6.27428 -40.0974 -0.103464 215.656 GPRESSURE: 14720 216.118 32.666 -23.8013 60.0964 75.565 0.121373 -42.3714 -27.5156 244.897 PRESSAVG: 14720 -33.1337 1.62077 -20.7887 23.4548 -88.8647 33.8185 -54.2303 75.0003 109.722 GPRESSAVG: 14720 -33.5376 -0.5064 -25.7339 18.6364 -88.0875 32.7961 -51.8918 70.3096 108.853 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14720 CPU: 43.5613, 0.00282429/step Wall: 43.5613, 0.00282429/step, 0.000219667 hours remaining, 205.230469 MB of memory in use. ENERGY: 14720 333.6176 1071.4997 1754.3734 51.3909 -259063.5259 31342.6993 81.8595 0.0000 9187.5384 -215240.5471 80.2371 -224428.0854 -215210.8577 80.2523 137.2732 178.8598 528561.4622 -4.0920 -4.2574 PRESSURE: 14760 -153.061 39.0623 -87.9403 36.2385 39.189 96.7655 -91.3417 63.2477 44.6531 GPRESSURE: 14760 -121.224 5.21624 -98.351 27.2624 77.6958 89.3964 -90.5026 94.9053 91.3691 PRESSAVG: 14760 19.0234 51.8868 -20.3515 45.256 -16.4422 91.4445 -26.3526 63.7358 13.7907 GPRESSAVG: 14760 20.6653 52.7766 -14.7809 44.6418 -16.7718 93.1906 -28.2616 66.1647 12.969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14760 CPU: 43.6746, 0.00283274/step Wall: 43.6746, 0.00283274/step, 0.000188849 hours remaining, 205.230469 MB of memory in use. ENERGY: 14760 358.5163 1063.8746 1769.3318 49.7520 -258970.1955 31193.6214 78.1166 0.0000 9230.9150 -215226.0677 80.6159 -224456.9827 -215194.3312 80.4011 -23.0730 15.9471 528862.8402 5.4573 5.6208 PRESSURE: 14800 -101.39 72.0735 -14.1917 83.6941 -107.16 173.447 -0.870941 114.539 -45.5786 GPRESSURE: 14800 -28.7008 -6.31322 -4.15156 78.4744 -73.9777 168.725 17.1087 135.988 -22.0197 PRESSAVG: 14800 -11.7705 71.2014 -29.8768 74.9313 -13.1752 111.203 -26.0858 62.5046 73.7555 GPRESSAVG: 14800 -10.5335 69.9984 -33.5019 77.7646 -17.213 109.286 -25.7893 60.4283 77.1827 TIMING: 14800 CPU: 43.7886, 0.00284906/step Wall: 43.7886, 0.00284906/step, 0.000158281 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14800 341.3711 1052.9920 1775.6962 44.7595 -258681.1594 30985.3957 77.8432 0.0000 9162.8210 -215240.2807 80.0212 -224403.1017 -215213.4816 80.4473 -84.7098 -41.5661 529397.9311 16.2699 16.4788 PRESSURE: 14840 -107.326 80.1409 -21.5568 92.9607 -233.106 47.4887 5.40071 59.0701 54.1152 GPRESSURE: 14840 -46.9645 88.9907 -49.7918 39.6271 -182.485 46.0293 19.4338 50.1987 76.0473 PRESSAVG: 14840 -94.9691 49.5049 -60.5338 66.8698 -8.39 44.0945 -42.8015 18.8922 91.9908 GPRESSAVG: 14840 -94.6038 51.337 -55.3592 61.0681 -6.48179 45.9904 -46.5161 19.8102 89.326 TIMING: 14840 CPU: 43.9024, 0.0028461/step Wall: 43.9024, 0.0028461/step, 0.000126493 hours remaining, 205.230469 MB of memory in use. ENERGY: 14840 354.2306 1053.3151 1765.1095 47.7637 -258705.0636 30992.0122 78.2227 0.0000 9182.4228 -215231.9869 80.1924 -224414.4097 -215202.8162 80.1586 -95.4388 -51.1340 529504.9324 -3.7894 -3.9199 PRESSURE: 14880 -121.512 43.5177 18.481 53.6802 -52.1666 121.51 40.0434 224.54 20.7138 GPRESSURE: 14880 -99.4036 95.2658 23.9383 4.57083 -1.11483 82.8014 39.561 214.587 72.9232 PRESSAVG: 14880 -76.2487 53.453 18.947 59.6355 -8.28174 91.8589 46.6389 145.042 62.7725 GPRESSAVG: 14880 -74.3205 53.9864 15.3953 59.9369 -8.08487 92.0118 45.1603 142.436 60.5881 TIMING: 14880 CPU: 44.0163, 0.00284643/step Wall: 44.0163, 0.00284643/step, 9.4881e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 14880 343.2890 1059.2217 1765.8952 53.3085 -258667.0612 30956.8427 81.4463 0.0000 9216.2350 -215190.8230 80.4877 -224407.0580 -215160.7951 80.5117 -50.9883 -9.1984 529534.2254 -7.2527 -7.2724 PRESSURE: 14920 7.13951 157.678 -6.94236 156.654 74.6231 -40.0511 -19.6191 96.8236 6.56652 GPRESSURE: 14920 18.2809 177.127 -15.6871 139.759 116.12 -110.999 -22.414 153.793 80.3793 PRESSAVG: 14920 -81.0129 69.512 16.8379 77.5716 -0.908536 31.04 19.4732 159.343 76.3867 GPRESSAVG: 14920 -82.5029 67.808 24.507 84.4885 -0.0836724 28.1378 18.8585 163.572 77.6801 TIMING: 14920 CPU: 44.1296, 0.00283263/step Wall: 44.1296, 0.00283262/step, 6.29472e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 14920 338.1338 1095.6553 1768.7476 50.9646 -258849.6348 31110.2679 80.9222 0.0000 9203.5704 -215201.3730 80.3771 -224404.9434 -215173.0826 80.6015 29.4431 71.5933 529213.6526 -1.8449 -1.6355 PRESSURE: 14960 43.9175 -61.7173 62.1347 -67.3888 -35.0097 54.1873 -1.88596 126.962 187.057 GPRESSURE: 14960 83.7073 -88.1315 36.2626 -83.7783 26.6137 20.8492 23.3903 115.626 212.969 PRESSAVG: 14960 41.6336 5.66269 19.6686 1.05209 -30.5715 57.0132 -22.718 162.159 -34.5864 GPRESSAVG: 14960 43.0577 7.79663 16.1033 -2.36868 -29.1765 62.1385 -20.7443 159.877 -37.9748 TIMING: 14960 CPU: 44.243, 0.00283484/step Wall: 44.243, 0.00283484/step, 3.14982e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 14960 341.8858 1077.3198 1771.4715 48.7410 -258768.7436 31064.8347 82.5865 0.0000 9197.5749 -215184.3294 80.3247 -224381.9043 -215155.4446 80.5284 65.3215 107.7633 528834.1363 -7.8414 -8.0312 PRESSURE: 15000 27.001 49.1446 1.25226 69.5779 -146.574 135.429 -79.3229 178.056 -103.265 GPRESSURE: 15000 37.9647 57.8464 -2.29827 24.1794 -106.722 143.687 -25.573 145.767 -23.0048 PRESSAVG: 15000 -29.7388 -32.1548 35.4131 -24.5283 -105.536 79.0081 -40.5014 132.585 113.357 GPRESSAVG: 15000 -33.4728 -35.292 31.7055 -23.4201 -106.558 75.0984 -34.6932 131.073 118.237 TIMING: 15000 CPU: 44.3582, 0.00288203/step Wall: 44.3582, 0.00288203/step, 0 hours remaining, 205.230469 MB of memory in use. ENERGY: 15000 355.1939 1067.5694 1776.5383 56.3872 -258746.2103 31003.8205 85.4045 0.0000 9247.8460 -215153.4505 80.7637 -224401.2965 -215124.1393 80.6015 -74.2793 -30.5872 528830.3247 -7.3059 -7.2647 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 25.4871 50.7968 -1.25065 71.2301 -144.407 135.596 -81.8259 178.222 -99.1734 GPRESSURE: 15000 37.9656 57.8898 -2.19289 24.2228 -106.797 143.807 -25.4677 145.887 -23.0718 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 15000 355.1939 1067.5694 1776.5383 56.3872 -258746.2104 31003.8205 85.4045 0.0000 9247.5622 -215153.7344 80.7613 -224401.2966 -215123.9842 80.7613 -72.6976 -30.6346 528830.3247 -72.6976 -30.6346 PRESSURE: 15040 -85.7251 -41.3198 -136.616 -23.213 -181.422 130.296 -150.155 78.7214 -11.7049 GPRESSURE: 15040 -50.5666 -6.69918 -128.551 -74.2147 -112.831 98.8388 -191.349 129.657 2.60622 PRESSAVG: 15040 106.407 -4.87742 -43.5515 19.3755 -50.4542 130.687 -94.9863 126.564 18.6336 GPRESSAVG: 15040 107.832 -1.91981 -41.8523 18.018 -49.3247 136.09 -101.769 124.4 16.3601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15040 CPU: 44.4938, 0.0028538/step Wall: 44.4938, 0.0028538/step, 0.000443925 hours remaining, 205.230469 MB of memory in use. ENERGY: 15040 356.2340 1062.6253 1764.2977 53.0655 -258665.3181 30985.8394 83.1740 0.0000 9213.0644 -215147.0176 80.4600 -224360.0821 -215115.8698 80.7653 -92.9507 -53.5970 529015.5196 24.8622 24.9559 PRESSURE: 15080 -148.556 54.9621 -104.745 48.9896 47.8781 60.5397 -98.0635 2.49043 15.5957 GPRESSURE: 15080 -106.676 50.9287 -102.065 42.9117 76.8864 69.4281 -73.6116 24.6917 72.6703 PRESSAVG: 15080 -9.17741 27.1679 -96.8908 34.3279 0.519748 109.608 -91.9878 47.5072 -16.2155 GPRESSAVG: 15080 -9.39389 24.8068 -95.9417 36.8436 -0.453777 98.5197 -93.5095 54.5745 -14.6505 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15080 CPU: 44.6078, 0.00284814/step Wall: 44.6078, 0.00284814/step, 0.000411398 hours remaining, 205.230469 MB of memory in use. ENERGY: 15080 353.7465 1053.6524 1761.5612 50.8761 -258768.0368 31061.2661 83.1338 0.0000 9254.5161 -215149.2846 80.8220 -224403.8007 -215117.4617 80.8609 -28.3608 14.2934 528640.4638 -8.2910 -8.1660 PRESSURE: 15120 8.62518 151.709 -76.5689 127.662 -187.246 65.9274 -63.4107 28.1091 -86.7782 GPRESSURE: 15120 74.777 121.143 -106.024 115.895 -153.39 121.918 -59.7545 -2.35843 -67.0554 PRESSAVG: 15120 45.6289 107.079 -54.3767 88.4339 -75.3282 84.5745 -39.8752 43.8641 36.5419 GPRESSAVG: 15120 46.6984 110.647 -59.9129 88.419 -74.7066 92.3542 -34.4954 43.2933 34.5752 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15120 CPU: 44.7223, 0.00286388/step Wall: 44.7223, 0.00286388/step, 0.000381851 hours remaining, 205.230469 MB of memory in use. ENERGY: 15120 331.3658 1079.6475 1769.7609 52.5478 -258560.2028 30849.4564 83.3344 0.0000 9242.5670 -215151.5230 80.7176 -224394.0900 -215120.2415 80.7629 -88.4665 -48.5561 529062.2690 2.2809 2.1890 PRESSURE: 15160 -136.696 78.3577 45.534 31.4574 -130.402 12.4523 45.4576 14.4254 68.2454 GPRESSURE: 15160 -107.627 62.848 58.3866 97.2352 -59.2681 4.05707 40.5443 1.67185 90.8438 PRESSAVG: 15160 -12.2011 60.604 -13.3836 25.0819 -37.3999 31.7167 -5.08199 12.7599 79.4012 GPRESSAVG: 15160 -15.2272 58.3753 -15.6176 24.4203 -37.436 29.1606 -5.65674 14.6747 81.5292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15160 CPU: 44.8357, 0.0028354/step Wall: 44.8357, 0.0028354/step, 0.000346548 hours remaining, 205.230469 MB of memory in use. ENERGY: 15160 340.6296 1096.4568 1775.7258 50.0638 -258774.1997 30986.8886 81.2415 0.0000 9289.3148 -215153.8789 81.1259 -224443.1937 -215123.5869 80.8827 -66.2842 -25.3503 528722.5852 9.9334 9.6220 PRESSURE: 15200 23.2343 149.83 -90.0369 87.565 -115.252 -50.4551 -60.1237 -47.4037 108.106 GPRESSURE: 15200 101.95 137.976 -120.687 71.6696 -70.8263 -61.96 -103.549 -7.85885 119.846 PRESSAVG: 15200 -20.3525 87.1291 0.215237 34.451 -59.319 14.3984 13.8031 16.5453 74.2308 GPRESSAVG: 15200 -16.9661 89.937 2.6382 34.8932 -61.5289 19.8608 16.5325 9.43899 72.9718 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15200 CPU: 44.9495, 0.00284279/step Wall: 44.9495, 0.00284279/step, 0.000315865 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15200 351.4007 1051.0660 1777.5714 56.3365 -258812.0143 31125.7941 81.1160 0.0000 9230.0069 -215138.7227 80.6079 -224368.7296 -215109.0633 80.8674 5.3628 50.3235 528717.7765 -1.8136 -1.8411 PRESSURE: 15240 -149.461 15.185 22.5077 -28.4748 -88.8546 135.749 41.6926 114.017 30.0593 GPRESSURE: 15240 -107.481 -17.9908 -15.5763 -25.7528 -38.1626 153.718 67.0079 108.204 69.2404 PRESSAVG: 15240 -20.8967 83.4513 -86.8991 29.816 -97.3117 87.9225 -58.7653 80.2492 113.349 GPRESSAVG: 15240 -23.1361 80.481 -85.3656 31.046 -94.4992 86.9651 -63.567 80.9756 111.977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15240 CPU: 45.064, 0.00286435/step Wall: 45.064, 0.00286435/step, 0.000286435 hours remaining, 205.230469 MB of memory in use. ENERGY: 15240 351.4742 1042.2130 1775.2480 46.8288 -258718.2262 31024.3554 74.5155 0.0000 9290.4078 -215113.1835 81.1354 -224403.5912 -215084.2307 80.9538 -69.4189 -25.4679 529045.3970 -1.6200 -1.8862 PRESSURE: 15280 -83.7192 -3.47169 -73.5936 4.6606 -24.5834 83.5098 -83.1672 103.378 25.5591 GPRESSURE: 15280 -14.4316 -22.6755 -101.698 21.179 16.4369 112.925 -60.5086 97.3059 42.8075 PRESSAVG: 15280 -45.0762 85.6262 -18.6829 64.6346 -23.0603 84.9851 -17.1245 84.5405 44.5468 GPRESSAVG: 15280 -45.3837 78.3731 -12.6527 64.0829 -24.2982 83.2488 -16.8156 85.8654 46.726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15280 CPU: 45.1784, 0.00286047/step Wall: 45.1784, 0.00286047/step, 0.000254264 hours remaining, 205.230469 MB of memory in use. ENERGY: 15280 362.5334 1066.2759 1777.0535 48.7552 -258811.4460 31078.6270 77.8075 0.0000 9303.4694 -215096.9241 81.2495 -224400.3935 -215069.1473 81.1072 -27.5811 14.9376 528894.7473 -7.8632 -7.6520 PRESSURE: 15320 3.22679 63.8349 44.653 110.658 -213.366 81.5726 14.3592 97.2234 -49.4028 GPRESSURE: 15320 32.1496 120.816 30.2769 124.731 -164.466 39.0703 12.4855 124.137 -3.51633 PRESSAVG: 15320 7.22827 -23.7202 -10.5106 6.78357 -32.7789 44.7814 -26.0259 68.3349 52.2518 GPRESSAVG: 15320 7.81109 -13.3792 -18.4236 5.38997 -31.0796 42.6842 -17.6879 68.9293 49.0645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15320 CPU: 45.2921, 0.00284206/step Wall: 45.2921, 0.00284206/step, 0.000221049 hours remaining, 205.230469 MB of memory in use. ENERGY: 15320 343.7011 1060.3952 1766.0815 56.3637 -258650.6635 30955.1195 78.9804 0.0000 9288.1642 -215101.8577 81.1158 -224390.0220 -215071.0946 81.2664 -86.5142 -45.2775 529397.4642 8.9004 8.5987 PRESSURE: 15360 -158.975 -9.0374 -25.4514 26.9125 -133.352 124.738 -26.8224 83.5864 -3.23533 GPRESSURE: 15360 -112.299 -29.1117 -39.0312 -24.9237 -96.5077 141.129 -75.0102 85.177 34.7335 PRESSAVG: 15360 -31.1412 13.2938 -0.329613 59.0752 -12.8619 91.2007 -20.0345 69.3291 58.9268 GPRESSAVG: 15360 -30.5598 11.488 2.81294 58.0788 -18.2848 87.4035 -32.2948 71.0177 63.6066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15360 CPU: 45.4062, 0.00285251/step Wall: 45.4062, 0.00285251/step, 0.000190167 hours remaining, 205.230469 MB of memory in use. ENERGY: 15360 344.3782 1070.2368 1777.2051 43.4955 -258627.2102 30912.3819 82.1880 0.0000 9316.4778 -215080.8468 81.3631 -224397.3247 -215051.1766 81.3470 -98.5208 -58.0243 529651.3719 4.9745 4.9207 PRESSURE: 15400 -219.248 29.5611 -38.6673 35.6566 -144.907 97.6738 -3.43525 93.5951 -79.7556 GPRESSURE: 15400 -205.264 20.3279 -31.9267 2.04739 -121.043 118.645 2.9129 92.5625 11.4272 PRESSAVG: 15400 0.387675 33.3532 -13.5634 55.8991 -36.9885 103.542 4.38349 81.2083 54.0958 GPRESSAVG: 15400 -0.0710815 33.8518 -12.7873 53.569 -33.0078 109.468 6.12826 74.8999 49.7794 TIMING: 15400 CPU: 45.5195, 0.00283135/step Wall: 45.5195, 0.00283135/step, 0.000157297 hours remaining, 205.230469 MB of memory in use. ENERGY: 15400 353.3715 1062.7199 1779.5085 53.9401 -258537.5665 30817.8189 81.5276 0.0000 9337.3629 -215051.3170 81.5455 -224388.6799 -215019.9576 81.3932 -147.9702 -104.9597 529728.1935 5.8317 5.5668 PRESSURE: 15440 -34.8684 19.633 -80.9479 -1.43321 -132.645 146.9 -63.3023 146.646 95.669 GPRESSURE: 15440 34.3794 29.7593 -26.7967 -55.2007 -95.8146 161.246 -76.9215 157.668 117.294 PRESSAVG: 15440 -18.7386 29.4025 -26.0476 18.2647 -32.3162 179.181 1.96678 180.961 46.3606 GPRESSAVG: 15440 -20.5729 30.6963 -24.7883 16.9885 -33.641 178.713 3.70588 184.623 49.6833 TIMING: 15440 CPU: 45.6356, 0.00290188/step Wall: 45.6356, 0.00290188/step, 0.000128972 hours remaining, 205.230469 MB of memory in use. ENERGY: 15440 334.2136 1066.4435 1777.4778 54.5256 -258713.4384 31017.5604 80.4297 0.0000 9349.0691 -215033.7188 81.6477 -224382.7879 -215004.3612 81.3783 -23.9483 18.6197 529309.8711 -1.5647 -1.5102 PRESSURE: 15480 -112.147 193.378 -41.6046 139 -45.7695 -44.4216 12.3437 7.35719 32.8121 GPRESSURE: 15480 -62.7816 161.371 -31.1466 143.294 -28.308 22.2087 -26.5405 -11.7698 92.4811 PRESSAVG: 15480 -16.568 40.4888 -85.7372 4.189 -28.4225 14.7258 -43.5945 36.8806 55.8047 GPRESSAVG: 15480 -18.0065 36.0918 -87.5374 6.44151 -30.1395 12.2841 -46.9082 38.4545 58.5966 TIMING: 15480 CPU: 45.7488, 0.00283189/step Wall: 45.7488, 0.00283189/step, 9.43964e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 15480 363.9348 1054.0735 1776.4262 50.4755 -258601.1132 30981.5259 80.7652 0.0000 9248.7192 -215045.1928 80.7714 -224293.9119 -215016.3537 81.3114 -41.7014 0.4638 529128.6968 3.6048 3.4835 PRESSURE: 15520 -12.4294 148.819 -16.6019 81.1936 -151.373 28.424 20.8282 81.9053 70.7048 GPRESSURE: 15520 41.6543 153.59 16.2153 102.005 -128.559 59.7878 0.376682 42.9753 121.37 PRESSAVG: 15520 13.1592 135.717 -49.9887 69.2974 -75.6308 13.962 -7.17684 70.8843 79.8609 GPRESSAVG: 15520 14.6656 137.588 -58.6551 72.0042 -75.8226 15.3961 1.57226 67.9819 78.3775 TIMING: 15520 CPU: 45.8633, 0.00286139/step Wall: 45.8633, 0.00286139/step, 6.35865e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 15520 341.5054 1068.5211 1777.2345 55.7951 -258737.9364 31006.7914 79.9278 0.0000 9350.6809 -215057.4802 81.6618 -224408.1612 -215029.2251 81.2164 -31.0324 11.4885 529024.7323 5.7964 5.7401 PRESSURE: 15560 -15.528 13.0017 -35.9198 -5.47832 20.5598 16.231 -42.0876 63.8253 3.67266 GPRESSURE: 15560 35.9249 -5.92974 -51.4259 -19.1867 25.4347 42.379 -51.9905 56.3218 66.595 PRESSAVG: 15560 -21.7216 49.2409 -53.6563 -0.861561 -27.4586 -23.1872 -30.9804 31.4624 1.99093 GPRESSAVG: 15560 -21.5965 46.463 -43.5239 0.00117104 -29.8213 -22.8709 -38.3853 31.4271 3.17978 TIMING: 15560 CPU: 45.9776, 0.00285681/step Wall: 45.9776, 0.00285681/step, 3.17424e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 15560 344.3496 1068.8645 1771.1769 55.4392 -258628.1790 30934.9122 76.5725 0.0000 9318.0020 -215058.8621 81.3764 -224376.8642 -215028.6897 81.4332 2.9015 42.6516 529161.4646 -15.7297 -16.0794 PRESSURE: 15600 11.9769 -35.7046 43.0615 -32.3126 -20.8984 41.7001 -6.5821 81.631 71.2866 GPRESSURE: 15600 56.967 -21.9934 116.751 -53.7154 33.0763 24.6924 -19.5514 56.1727 97.0512 PRESSAVG: 15600 -56.8849 -64.3887 1.34169 -68.992 10.4463 69.7863 -27.559 120.775 30.7283 GPRESSAVG: 15600 -53.8723 -62.7499 -1.36183 -70.357 10.4495 70.2878 -20.677 116.298 28.3814 TIMING: 15600 CPU: 46.0924, 0.00287102/step Wall: 46.0924, 0.00287102/step, 0 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15600 344.9078 1052.6833 1772.8121 54.1666 -258740.2519 31054.8065 74.6966 0.0000 9354.7422 -215031.4369 81.6973 -224386.1791 -215001.7794 81.6386 20.7884 62.3648 528952.2612 -5.2367 -5.0138 TCL: Setting parameter langevintemp to 85 TCL: Setting parameter langevinpistontemp to 85 TCL: Running for 600 steps PRESSURE: 15600 10.0432 -37.6235 44.8534 -34.2317 -21.6575 40.2248 -4.79022 80.1554 71.3791 GPRESSURE: 15600 57.029 -22.0407 116.583 -53.7629 32.943 24.6402 -19.7192 56.1203 96.9506 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 344.9078 1052.6833 1772.8121 54.1666 -258740.2519 31054.8065 74.6966 0.0000 9354.4589 -215031.7202 81.6948 -224386.1791 -215001.8810 81.6948 19.9216 62.3076 528952.2612 19.9216 62.3076 PRESSURE: 15640 -138.704 -10.9424 93.3231 20.0367 -28.7157 51.6334 23.1041 46.4974 -33.3995 GPRESSURE: 15640 -109.792 -8.05459 103.389 20.8924 4.45395 65.8422 14.171 5.70722 32.7157 PRESSAVG: 15640 -13.8822 -29.5491 78.0922 -1.97675 -76.6623 21.5084 5.85666 32.3487 83.492 GPRESSAVG: 15640 -15.6321 -28.1996 80.7785 -4.66255 -77.0105 23.2124 -0.795676 37.1127 85.2552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15640 CPU: 46.2139, 0.00287016/step Wall: 46.2139, 0.00287016/step, 0.00044647 hours remaining, 205.230469 MB of memory in use. ENERGY: 15640 343.6233 1071.1307 1780.4148 52.8957 -258650.4200 30978.9503 83.3610 0.0000 9335.6088 -215004.4352 81.5302 -224340.0440 -214975.6588 81.7931 -66.9397 -24.2073 529191.1965 -2.3508 -2.4625 PRESSURE: 15680 4.34205 -58.297 155.209 -60.7425 -159.09 176.581 78.4458 112.68 -137.944 GPRESSURE: 15680 65.2276 -53.906 119.057 -24.2118 -126.436 199.073 108.735 75.758 -99.2582 PRESSAVG: 15680 -42.077 35.5409 85.2381 50.4629 19.043 85.661 19.5963 56.8294 9.84364 GPRESSAVG: 15680 -41.3347 31.8927 88.7128 59.36 23.8561 87.5143 23.8355 57.5965 4.32409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15680 CPU: 46.3288, 0.00287221/step Wall: 46.3288, 0.00287221/step, 0.000414874 hours remaining, 205.230469 MB of memory in use. ENERGY: 15680 331.9571 1079.5774 1769.2426 50.6775 -258648.7349 30942.9787 84.3588 0.0000 9387.9526 -215001.9903 81.9873 -224389.9428 -214972.7256 81.4986 -97.5640 -53.4890 529201.6496 -4.3968 -4.3848 PRESSURE: 15720 -45.4711 174.993 9.01065 175.099 47.821 22.7365 -41.264 -105.03 -103.698 GPRESSURE: 15720 -3.83776 211.757 -28.7855 89.3802 58.8952 30.555 -21.2708 -101.479 -32.6861 PRESSAVG: 15720 22.9159 82.2025 71.5564 77.4955 14.508 86.6352 5.8107 -12.8509 -16.8953 GPRESSAVG: 15720 24.0977 85.7861 60.3607 68.7842 12.6809 88.5639 9.75916 -10.2771 -15.2183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15720 CPU: 46.4438, 0.00287465/step Wall: 46.4438, 0.00287465/step, 0.000383286 hours remaining, 205.230469 MB of memory in use. ENERGY: 15720 346.5340 1076.7363 1781.2104 47.5545 -258834.9126 31101.2130 84.9625 0.0000 9414.5641 -214982.1379 82.2197 -224396.7020 -214951.6349 82.0205 -33.7828 7.4571 528848.2240 6.8429 7.1868 PRESSURE: 15760 -29.8004 80.776 -72.7674 79.4496 -86.6865 233.254 -62.7466 139.375 -6.32477 GPRESSURE: 15760 34.5108 36.3085 -46.9655 109.165 -46.1973 228.681 -75.4432 120.998 21.8191 PRESSAVG: 15760 35.1209 46.2293 46.4407 44.8478 36.1843 108.584 23.688 -6.23005 -36.7146 GPRESSAVG: 15760 34.9228 40.756 50.0421 48.8861 34.6612 103.559 19.1959 -8.19938 -35.2919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15760 CPU: 46.5573, 0.00283878/step Wall: 46.5573, 0.00283878/step, 0.000346962 hours remaining, 205.230469 MB of memory in use. ENERGY: 15760 329.8327 1080.7368 1773.0309 54.8590 -258619.8782 30937.6474 81.7103 0.0000 9358.5507 -215003.5104 81.7306 -224362.0610 -214972.5356 81.8531 -40.9372 3.3775 529074.7504 11.5302 11.4307 PRESSURE: 15800 -92.8734 23.3785 -87.0902 8.23923 68.4803 122.576 -57.83 68.4948 -83.9498 GPRESSURE: 15800 -52.799 35.2806 -35.2152 12.5514 117.994 112.122 -69.5372 98.7623 -40.309 PRESSAVG: 15800 -25.0833 76.3776 -68.3373 75.1762 17.579 162.18 -35.3752 78.9852 -7.77521 GPRESSAVG: 15800 -26.3085 82.9118 -67.2413 69.3074 22.3867 158.527 -35.4577 84.4875 -11.0122 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15800 CPU: 46.6704, 0.0028263/step Wall: 46.6704, 0.0028263/step, 0.000314034 hours remaining, 205.230469 MB of memory in use. ENERGY: 15800 346.4863 1079.7745 1766.9171 47.8628 -258677.0724 31010.3083 79.9683 0.0000 9350.9109 -214994.8442 81.6638 -224345.7551 -214964.2713 81.6352 -36.1143 8.2953 529353.5099 -5.0932 -4.9780 PRESSURE: 15840 -149.129 134.16 -5.7685 121.169 -75.3952 47.146 -16.704 66.6355 -38.7261 GPRESSURE: 15840 -102.657 121.681 1.01154 116.356 -24.4664 65.9347 -16.8266 49.4134 -14.3935 PRESSAVG: 15840 -46.8905 104.329 -45.4668 88.4608 81.0237 101.129 -35.4031 86.0683 1.91686 GPRESSAVG: 15840 -52.327 103.068 -42.4992 91.9282 81.2757 105.783 -39.3147 80.6753 6.68302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15840 CPU: 46.7837, 0.00283171/step Wall: 46.7837, 0.00283171/step, 0.000283171 hours remaining, 205.230469 MB of memory in use. ENERGY: 15840 352.9753 1064.1040 1765.0447 50.1973 -258656.6869 30993.2238 77.2283 0.0000 9391.3357 -214962.5779 82.0169 -224353.9136 -214933.2048 81.8925 -87.7501 -47.1723 529451.6056 12.0167 11.8772 PRESSURE: 15880 -103.591 -66.7249 -59.5597 -47.9592 -54.6028 86.4651 -85.2872 167.438 -13.2693 GPRESSURE: 15880 -64.7303 -91.2157 -81.7281 -30.4814 -28.1637 95.83 -83.3666 168.231 48.0255 PRESSAVG: 15880 -14.2963 38.5713 -20.0684 37.2404 3.82766 81.4601 -38.9255 130.723 41.4573 GPRESSAVG: 15880 -10.2316 39.2672 -20.809 39.1633 0.712251 82.1149 -32.3859 132.115 40.8067 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15880 CPU: 46.8973, 0.00284081/step Wall: 46.8973, 0.00284081/step, 0.000252517 hours remaining, 205.230469 MB of memory in use. ENERGY: 15880 337.4732 1062.9629 1778.0180 52.9107 -258634.1106 31021.0585 77.9275 0.0000 9375.9829 -214927.7769 81.8828 -224303.7598 -214895.1925 82.0046 -57.1544 -14.9562 529545.8418 10.3295 10.4291 PRESSURE: 15920 -21.8652 71.6822 75.2517 113.625 -57.8879 26.8158 21.1473 150.955 120.261 GPRESSURE: 15920 59.5331 13.2862 114.983 179.371 -27.4357 -15.431 -26.1357 174.633 139.758 PRESSAVG: 15920 -12.2646 12.6528 -11.6387 45.8969 -67.9831 50.6539 -55.7998 164.988 100.983 GPRESSAVG: 15920 -9.85525 12.9763 -11.1954 45.5847 -66.3412 54.7386 -63.7566 160.207 96.7307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15920 CPU: 47.0104, 0.0028281/step Wall: 47.0104, 0.0028281/step, 0.000219964 hours remaining, 205.230469 MB of memory in use. ENERGY: 15920 335.1227 1081.4170 1772.3212 48.2108 -258686.7723 31102.0789 78.8116 0.0000 9380.0353 -214888.7748 81.9182 -224268.8101 -214859.4879 82.2919 13.5028 57.2851 529583.8866 6.9117 6.8448 PRESSURE: 15960 116.589 -126.125 96.4604 -67.4542 25.146 -35.0324 55.8661 90.523 150.125 GPRESSURE: 15960 152.142 -137.889 39.9399 -0.221922 53.5065 -16.5175 152.318 107.371 219.26 PRESSAVG: 15960 2.25437 -34.6207 31.2601 12.8056 -75.5971 -39.8413 -20.3864 85.108 50.2163 GPRESSAVG: 15960 -0.918249 -33.8308 22.3516 11.1641 -75.1944 -46.4565 -11.8438 90.4089 53.3213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15960 CPU: 47.1246, 0.0028535/step Wall: 47.1246, 0.0028535/step, 0.000190234 hours remaining, 205.230469 MB of memory in use. ENERGY: 15960 351.4482 1049.4942 1766.9771 48.7167 -258836.0301 31204.8286 76.9340 0.0000 9469.3175 -214868.3139 82.6979 -224337.6314 -214839.2565 82.3065 97.2868 141.6361 529309.8811 -7.7088 -7.5971 PRESSURE: 16000 52.3335 28.6953 141.81 92.1753 197.483 -4.02707 97.5937 39.2704 181.731 GPRESSURE: 16000 78.6592 -32.8311 98.7552 96.3606 225.185 2.89832 138.489 29.301 248.381 PRESSAVG: 16000 -7.17519 -58.3039 111.576 4.97217 6.66834 1.23444 68.8384 83.4743 9.09518 GPRESSAVG: 16000 -6.02377 -60.5465 119.137 10.2592 5.70791 4.23081 66.793 77.6713 8.08159 TIMING: 16000 CPU: 47.2403, 0.00289437/step Wall: 47.2403, 0.00289437/step, 0.000160798 hours remaining, 205.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 335.1171 1071.2285 1779.6519 55.2650 -258852.6360 31231.9717 80.4912 0.0000 9439.4790 -214859.4317 82.4373 -224298.9106 -214830.2099 82.5141 143.8491 184.0751 529056.3202 2.8628 2.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16040 82.8149 58.8964 36.3054 98.8021 192.529 158.81 28.8381 132.156 188.764 GPRESSURE: 16040 135.962 83.6508 45.2503 149.136 223.912 163.854 42.8795 169.721 231.534 PRESSAVG: 16040 -96.0991 13.4728 108.387 65.3364 54.4158 34.3953 82.2178 49.0076 42.7518 GPRESSAVG: 16040 -96.5806 10.1802 107.958 66.4829 58.4511 30.2298 83.7698 53.6152 40.2133 TIMING: 16040 CPU: 47.6867, 0.0111585/step Wall: 47.6867, 0.0111585/step, 0.000495934 hours remaining, 205.230469 MB of memory in use. ENERGY: 16040 349.9219 1064.9249 1768.0526 52.1971 -258889.5121 31251.9499 84.7784 0.0000 9492.1586 -214825.5288 82.8974 -224317.6874 -214797.0350 82.5976 154.7025 197.1358 528507.0980 0.3562 0.6946 PRESSURE: 16080 -173.986 -12.1805 50.3609 0.850215 33.9554 156.113 71.3275 62.5004 -59.9144 GPRESSURE: 16080 -110.25 -55.1814 37.3467 -3.90827 67.9148 175.782 62.4741 85.2404 -32.0939 PRESSAVG: 16080 -84.8794 -14.2811 -77.2213 7.61581 10.9761 178.632 -65.1616 120.161 53.0077 GPRESSAVG: 16080 -83.9605 -9.86476 -74.9765 5.14044 10.3482 182.3 -68.1462 122.654 53.5469 TIMING: 16080 CPU: 47.8013, 0.00286493/step Wall: 47.8013, 0.00286493/step, 9.54976e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 16080 342.1497 1063.6284 1771.4748 55.1591 -258610.6056 30993.1092 82.7264 0.0000 9489.8452 -214812.5127 82.8772 -224302.3579 -214782.6538 82.6347 -66.6482 -24.8096 529331.2905 -6.9652 -6.6885 PRESSURE: 16120 -54.215 59.9371 -4.83003 67.7215 -53.1476 296.183 -1.12728 165.863 -94.0152 GPRESSURE: 16120 -21.3884 114.13 -45.692 57.6737 2.13487 271.322 18.6712 178.392 -49.3235 PRESSAVG: 16120 -31.0876 56.2714 -68.2007 64.7504 87.3886 210.598 -48.7301 91.7379 -7.33862 GPRESSAVG: 16120 -30.7437 58.3821 -72.0598 62.8788 85.7245 212.539 -44.9584 86.4238 -5.73681 TIMING: 16120 CPU: 47.9163, 0.00287674/step Wall: 47.9163, 0.00287674/step, 6.39275e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 16120 359.4446 1067.4305 1764.9974 46.1332 -258676.8574 31117.1970 79.1753 0.0000 9443.8261 -214798.6533 82.4753 -224242.4794 -214768.3736 82.8162 -67.1259 -22.8590 529063.8092 16.3208 16.4147 PRESSURE: 16160 -189.166 -18.8151 56.1994 -32.1558 -58.3504 158.833 5.44073 57.4339 -270.351 GPRESSURE: 16160 -135.801 -4.00428 77.6357 -1.96488 -45.4395 163.73 -37.1818 71.2755 -217.477 PRESSAVG: 16160 -68.7407 -2.03494 74.9642 -5.71311 23.3397 166.315 51.1594 38.3066 3.61724 GPRESSAVG: 16160 -66.9539 -8.33172 77.1833 -5.08209 21.0628 164.402 43.6747 40.2477 3.99083 TIMING: 16160 CPU: 48.0316, 0.00288009/step Wall: 48.0315, 0.00288009/step, 3.2001e-05 hours remaining, 205.230469 MB of memory in use. ENERGY: 16160 353.0098 1084.2498 1772.6318 53.1490 -258381.6926 30724.2750 80.4219 0.0000 9509.7603 -214804.1950 83.0511 -224313.9553 -214775.4198 82.8886 -172.6226 -132.9056 529308.7565 -13.9279 -13.9668 PRESSURE: 16200 -271.304 44.4967 59.8018 35.748 -270.839 23.6134 11.0143 50.2981 -17.0881 GPRESSURE: 16200 -253.961 77.9073 92.2525 56.0807 -234.609 -49.4256 11.0275 55.5136 55.7578 PRESSAVG: 16200 -81.7922 30.2068 -16.8252 18.3522 -1.47583 152.407 -67.0549 121.047 116.552 GPRESSAVG: 16200 -82.4876 34.4427 -21.2 22.1465 -0.0257282 147.714 -60.9648 124.143 115.998 TIMING: 16200 CPU: 48.1451, 0.00283793/step Wall: 48.1451, 0.00283793/step, 0 hours remaining, 205.230469 MB of memory in use. ENERGY: 16200 355.9876 1078.9997 1775.9109 52.1294 -258185.8563 30592.8776 77.7203 0.0000 9458.0552 -214794.1756 82.5995 -224252.2307 -214763.2760 82.6901 -186.4105 -144.2707 529401.6395 11.0945 11.1615 TCL: Setting parameter langevintemp to 86 TCL: Setting parameter langevinpistontemp to 86 TCL: Running for 600 steps PRESSURE: 16200 -272.24 44.706 56.7338 35.9572 -267.582 24.3768 7.94626 51.0616 -17.2599 GPRESSURE: 16200 -254.213 77.8519 92.3406 56.0251 -234.517 -49.3467 11.1156 55.5926 55.8675 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 16200 355.9876 1078.9997 1775.9109 52.1294 -258185.8557 30592.8776 77.7203 0.0000 9457.7700 -214794.4601 82.5971 -224252.2301 -214763.8586 82.5971 -185.6941 -144.2877 529401.6395 -185.6941 -144.2877 PRESSURE: 16240 -20.5024 10.9275 -13.1676 11.7848 -127.603 123.197 -63.3364 193.034 194.96 GPRESSURE: 16240 15.3651 14.873 -41.7598 -33.4724 -107.607 178.481 -66.7958 189.915 260.701 PRESSAVG: 16240 -90.7125 48.5323 67.3978 41.2457 -42.2381 68.0365 17.6051 119.361 124.116 GPRESSAVG: 16240 -92.256 47.3794 70.8705 40.2698 -42.2051 72.1043 17.8443 114.351 124.849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16240 CPU: 48.2659, 0.00285234/step Wall: 48.2659, 0.00285234/step, 0.000443698 hours remaining, 205.230469 MB of memory in use. ENERGY: 16240 344.4669 1064.7961 1792.4623 52.8684 -258597.2804 30987.1034 78.5298 0.0000 9506.7094 -214770.3441 83.0245 -224277.0535 -214738.9583 82.7303 15.6184 56.1533 528993.6365 -2.9449 -3.2039 LDB: ============= START OF LOAD BALANCING ============== 52.0296 LDB: ============== END OF LOAD BALANCING =============== 52.0298 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52.0312 PRESSURE: 16280 -266.018 30.4382 13.1884 64.8547 -161.031 47.7461 4.8417 102.93 71.9315 GPRESSURE: 16280 -249.375 51.0344 4.49048 49.489 -99.7472 66.3666 -35.2679 102.051 125.575 PRESSAVG: 16280 -132.026 58.7452 6.36395 76.0031 -4.5473 44.6167 -26.8384 116.462 184.716 GPRESSAVG: 16280 -128.786 55.8416 7.42881 76.7593 -4.85655 45.681 -27.6921 114.478 182.044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16280 CPU: 48.3828, 0.00292055/step Wall: 48.3828, 0.00292055/step, 0.000421857 hours remaining, 205.488281 MB of memory in use. ENERGY: 16280 344.0659 1088.1173 1772.3783 60.8475 -258361.1307 30721.9451 80.3126 0.0000 9535.3516 -214758.1124 83.2746 -224293.4640 -214725.1803 83.2736 -118.3725 -74.5157 529218.1939 16.0476 16.1339 PRESSURE: 16320 84.6743 -6.72013 -9.36556 39.8799 151.749 47.0983 34.4962 73.8605 153.85 GPRESSURE: 16320 125.154 8.74318 13.4356 46.8165 159.176 -8.93374 33.8556 146.927 235.24 PRESSAVG: 16320 -52.462 -23.0603 -10.2122 24.7323 -48.1868 69.4045 16.1266 107.832 90.0656 GPRESSAVG: 16320 -51.6476 -19.4341 -14.7753 18.2021 -48.4066 65.0418 17.5823 109.453 89.2243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16320 CPU: 48.4975, 0.00286843/step Wall: 48.4975, 0.00286843/step, 0.000382457 hours remaining, 205.558594 MB of memory in use. ENERGY: 16320 348.8843 1092.2358 1772.0694 53.4531 -258656.4201 31104.0016 78.6500 0.0000 9476.2411 -214730.8848 82.7584 -224207.1259 -214699.3870 82.9094 130.0911 173.1900 528705.1959 -3.5277 -3.6099 PRESSURE: 16360 93.627 -43.2116 30.5279 -28.9651 -9.96084 103.622 99.4629 93.0257 -6.59616 GPRESSURE: 16360 110.589 -61.3641 32.2747 -9.58814 35.503 90.4679 126.654 79.093 56.6985 PRESSAVG: 16360 -22.529 -2.49138 28.4132 29.4075 -46.259 76.6074 90.395 87.1536 57.9612 GPRESSAVG: 16360 -25.7611 -7.84358 33.341 33.5872 -43.9062 76.4824 90.7453 89.7593 58.8895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16360 CPU: 48.6111, 0.00283958/step Wall: 48.6111, 0.00283958/step, 0.00034706 hours remaining, 205.558594 MB of memory in use. ENERGY: 16360 345.3925 1079.4076 1777.6967 53.2517 -258637.9093 31032.9335 77.6385 0.0000 9568.7854 -214702.8033 83.5666 -224271.5887 -214671.2071 83.3655 25.6900 67.5967 529298.0566 -3.6089 -3.5926 LDB: ============= START OF LOAD BALANCING ============== 52.3181 LDB: Largest compute 4827 load 0.028390 is 24.9% of average load 0.114037 LDB: Average compute 0.001696 is 1.5% of average load 0.114037 LDB: TIME 52.3204 LOAD: AVG 0.114037 MAX 0.159967 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.559 MB LDB: TIME 52.3207 LOAD: AVG 0.114037 MAX 0.159967 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.562 MB LDB: TIME 52.3208 LOAD: AVG 0.114037 MAX 0.159967 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.562 MB LDB: ============== END OF LOAD BALANCING =============== 52.3226 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52.3267 PRESSURE: 16400 -118.718 58.7026 -44.4555 34.1994 -54.8398 95.6617 12.8883 56.8967 -49.0805 GPRESSURE: 16400 -54.267 34.0838 -90.655 81.4078 -25.8834 46.0486 68.9099 96.3461 -4.69827 PRESSAVG: 16400 -47.4467 -22.3864 -62.1947 -22.654 0.832585 122.806 4.761 93.3091 79.4699 GPRESSAVG: 16400 -49.0462 -19.0305 -65.1016 -21.4206 1.52781 117.777 3.89802 93.0909 80.5536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16400 CPU: 48.734, 0.00307253/step Wall: 48.734, 0.00307253/step, 0.000341392 hours remaining, 205.542969 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: 16400 354.1966 1079.3274 1772.0764 53.0310 -258522.9084 30977.5684 76.5124 0.0000 9527.3736 -214682.8227 83.2049 -224210.1963 -214649.4841 83.4593 -74.2127 -28.2829 529252.6702 10.9519 11.0117 PRESSURE: 16440 -66.8826 38.6331 -21.3246 6.83856 -70.4572 42.3024 6.87602 -2.88592 -22.508 GPRESSURE: 16440 -13.2184 75.7669 -64.9324 -10.3043 -31.318 70.2752 3.983 21.7771 17.5059 PRESSAVG: 16440 -34.0106 32.9721 -23.7147 -4.06619 -49.4341 79.3362 14.4007 34.2824 58.3924 GPRESSAVG: 16440 -30.8161 39.0426 -22.9858 -10.7817 -51.9316 87.7562 13.0237 31.7528 57.9826 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16440 CPU: 48.8472, 0.00283179/step Wall: 48.8472, 0.00283179/step, 0.000283179 hours remaining, 205.746094 MB of memory in use. ENERGY: 16440 361.2167 1058.8433 1761.7339 49.9982 -258529.5115 30993.4159 76.6029 0.0000 9569.3374 -214658.3631 83.5714 -224227.7006 -214626.4175 83.3936 -53.2826 -9.0102 529459.2469 -8.3508 -8.2550 PRESSURE: 16480 -10.3153 -61.4708 29.9802 -124.582 -41.8027 160.962 -12.9422 128.891 -2.48172 GPRESSURE: 16480 14.1952 -36.304 68.5446 -139.623 -10.977 233.465 -78.3475 98.2226 80.2812 PRESSAVG: 16480 5.08206 29.6881 29.1749 -17.7264 -21.218 61.442 19.9935 25.7107 -8.34503 GPRESSAVG: 16480 1.48327 29.7215 27.851 -16.8648 -19.4795 62.8569 18.0213 27.9078 -5.85731 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16480 CPU: 48.9618, 0.00286445/step Wall: 48.9618, 0.00286445/step, 0.000254618 hours remaining, 205.746094 MB of memory in use. ENERGY: 16480 360.2740 1073.9994 1769.8803 53.5415 -258625.1853 31033.5215 76.2370 0.0000 9576.7969 -214680.9348 83.6365 -224257.7317 -214649.0077 83.6002 -18.1999 27.8331 529245.0820 -8.1603 -7.9512 PRESSURE: 16520 -125.807 7.01047 26.6706 -57.4771 -70.162 95.5835 -47.3647 83.117 -112.839 GPRESSURE: 16520 -67.9247 13.5376 38.9306 -67.5094 -28.1036 74.8457 -62.5053 98.5693 -82.5711 PRESSAVG: 16520 -14.3896 52.9504 16.4796 -13.3118 4.85566 85.8053 -34.0644 64.9544 -7.32622 GPRESSAVG: 16520 -12.8805 50.1596 15.7949 -12.3477 3.58434 79.5887 -34.759 64.1554 -7.90507 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16520 CPU: 49.0765, 0.00286806/step Wall: 49.0765, 0.00286806/step, 0.000223072 hours remaining, 205.746094 MB of memory in use. ENERGY: 16520 355.7372 1063.3007 1765.9043 51.1554 -258409.5921 30898.5345 79.6415 0.0000 9515.7976 -214679.5209 83.1038 -224195.3184 -214648.2910 83.6074 -102.9360 -59.5331 529697.5691 -5.6200 -5.7337 PRESSURE: 16560 83.4889 43.0244 144.432 5.86813 -52.0294 151.445 39.5228 136.647 -9.0318 GPRESSURE: 16560 148.039 43.6762 88.5741 24.0493 -3.73317 169.693 102.938 116.841 12.9625 PRESSAVG: 16560 41.0195 17.3345 94.9424 -32.3704 11.0766 142.549 3.03897 128.341 -36.4151 GPRESSAVG: 16560 44.7803 16.461 92.6902 -29.8727 9.08491 140.72 8.77258 132.685 -38.295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16560 CPU: 49.1898, 0.00283132/step Wall: 49.1898, 0.00283132/step, 0.000188755 hours remaining, 205.746094 MB of memory in use. ENERGY: 16560 344.2136 1077.0300 1772.5110 57.7688 -258641.5246 31081.1247 86.2209 0.0000 9535.6194 -214687.0364 83.2769 -224222.6558 -214656.3424 83.3357 7.4759 52.4228 529196.1343 5.2270 5.1901 PRESSURE: 16600 -79.6813 34.8445 124.376 42.0748 28.9571 124.375 47.259 87.7913 -155.608 GPRESSURE: 16600 -36.1115 10.3676 170.662 89.4035 62.2511 74.255 50.4429 110.504 -107.35 PRESSAVG: 16600 3.92149 1.23872 85.2362 -19.1241 20.2747 85.7329 -15.1433 54.9519 -9.27827 GPRESSAVG: 16600 1.73108 -2.46487 87.7343 -18.6399 19.4446 91.3276 -12.4918 52.8711 -6.68493 TIMING: 16600 CPU: 49.3029, 0.00282729/step Wall: 49.3029, 0.00282729/step, 0.000157072 hours remaining, 205.746094 MB of memory in use. ENERGY: 16600 364.7479 1073.0726 1772.8467 54.4435 -258550.1386 30920.0835 83.2164 0.0000 9576.0213 -214705.7067 83.6298 -224281.7280 -214674.9977 83.3631 -68.7775 -27.0700 529079.4671 4.9726 4.8302 PRESSURE: 16640 -157.225 -63.9216 89.9807 -32.3038 -210.22 49.3397 6.36987 18.6671 -62.3739 GPRESSURE: 16640 -119.207 -80.3187 100.676 -6.462 -121.125 77.1758 38.6491 29.6387 -62.8866 PRESSAVG: 16640 -41.3627 41.5346 87.3778 72.207 45.5369 120.186 7.64251 85.7683 2.70104 GPRESSAVG: 16640 -40.8552 40.5743 91.5892 68.9436 45.6498 115.325 2.73795 83.7576 1.98884 TIMING: 16640 CPU: 49.4172, 0.0028581/step Wall: 49.4172, 0.0028581/step, 0.000127027 hours remaining, 205.746094 MB of memory in use. ENERGY: 16640 370.2093 1054.3992 1784.3142 56.3591 -258549.1463 30910.6852 80.0491 0.0000 9598.1296 -214695.0005 83.8229 -224293.1301 -214663.6461 83.4559 -143.2729 -101.0731 529491.0681 2.2917 2.2612 PRESSURE: 16680 -217.663 10.535 40.0151 33.2395 -78.6881 88.863 3.99283 88.1814 -172.612 GPRESSURE: 16680 -166.799 -28.6449 33.292 12.8398 -57.6909 87.8043 2.88217 93.9581 -111.451 PRESSAVG: 16680 -6.27793 -51.7032 84.2735 -25.0714 -1.54057 47.273 25.0665 34.8609 20.1769 GPRESSAVG: 16680 -9.8868 -48.7847 79.823 -26.2755 0.680791 53.7246 24.9581 34.7374 22.0032 TIMING: 16680 CPU: 49.5296, 0.00281053/step Wall: 49.5296, 0.00281053/step, 9.36843e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 16680 353.0665 1050.0656 1782.6302 58.0354 -258304.0838 30757.0545 78.6322 0.0000 9562.3482 -214662.2511 83.5104 -224224.5993 -214630.5994 83.5954 -156.3210 -111.9806 529757.5617 4.1195 4.2657 PRESSURE: 16720 -162.78 47.3899 101.418 32.7551 -90.598 145.866 102.508 133.37 -9.31805 GPRESSURE: 16720 -103.22 61.2223 67.8837 16.1995 -48.1105 198.376 105.659 86.9457 17.006 PRESSAVG: 16720 2.10908 -12.5173 39.2744 -8.88501 -31.3759 99.8932 26.9463 88.8576 12.2585 GPRESSAVG: 16720 5.31086 -10.6954 43.0943 -7.8524 -28.994 97.7889 22.5035 88.901 5.60833 TIMING: 16720 CPU: 49.6444, 0.00286827/step Wall: 49.6444, 0.00286827/step, 6.37393e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 16720 349.1607 1058.7449 1779.7092 49.6824 -258441.8345 30907.4221 74.6243 0.0000 9572.6180 -214649.8728 83.6001 -224222.4908 -214618.5799 83.7231 -87.5652 -44.7750 529394.1048 -5.6695 -6.0249 PRESSURE: 16760 100.957 16.1128 -34.6602 -6.3796 3.22038 118.225 14.7916 142.647 4.73727 GPRESSURE: 16760 150.583 -42.6618 -63.2855 -6.51483 23.7898 139.782 -28.6907 128.331 61.3239 PRESSAVG: 16760 -87.0654 36.3645 50.0599 14.3153 27.8993 122.812 77.7107 122.988 72.158 GPRESSAVG: 16760 -90.1885 34.7207 44.0011 12.9978 25.7798 123.607 81.1793 125.822 77.7795 TIMING: 16760 CPU: 49.7582, 0.00284517/step Wall: 49.7582, 0.00284517/step, 3.1613e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 16760 357.4108 1080.8229 1766.6769 53.0563 -258618.7247 31045.2589 78.8021 0.0000 9606.6322 -214630.0646 83.8971 -224236.6968 -214599.7468 83.9056 36.3050 78.5657 529195.0779 4.3306 4.4570 PRESSURE: 16800 -123.941 66.2536 -156.319 52.3836 35.0006 -86.1407 -112.551 -7.59054 -125.281 GPRESSURE: 16800 -54.6188 71.5078 -151.948 18.856 72.7768 -45.6599 -97.8313 -1.7841 -97.8632 PRESSAVG: 16800 -41.8078 -6.13139 -101.415 -23.878 7.2963 42.5426 -55.2986 104.362 31.319 GPRESSAVG: 16800 -38.514 -6.81121 -97.2828 -28.0754 6.63498 44.7466 -55.69 101.286 29.0779 TIMING: 16800 CPU: 49.8722, 0.00285136/step Wall: 49.8722, 0.00285136/step, 0 hours remaining, 205.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16800 357.6719 1067.7655 1776.2974 55.2755 -258472.1945 30908.4947 83.4933 0.0000 9608.1029 -214615.0933 83.9100 -224223.1962 -214581.6115 83.7672 -71.4073 -26.5684 529125.3198 -1.0642 -0.9337 TCL: Setting parameter langevintemp to 87 TCL: Setting parameter langevinpistontemp to 87 TCL: Running for 600 steps PRESSURE: 16800 -123.213 67.5728 -155.953 53.7031 36.6831 -84.7823 -112.185 -6.23205 -121.901 GPRESSURE: 16800 -54.5719 71.6941 -152.107 19.0425 72.8274 -45.9677 -97.9911 -2.09181 -97.2555 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 357.6719 1067.7655 1776.2974 55.2755 -258472.1950 30908.4947 83.4933 0.0000 9607.8140 -214615.3827 83.9074 -224223.1967 -214584.8758 83.9074 -69.4770 -26.3333 529125.3198 -69.4770 -26.3333 PRESSURE: 16840 -64.349 79.1708 17.634 77.3844 -52.1226 14.8105 31.9844 71.2925 69.143 GPRESSURE: 16840 -7.35374 111.528 67.6043 52.9095 -31.458 22.7245 12.1939 57.9605 119.157 PRESSAVG: 16840 -37.8584 69.369 -21.0489 63.5234 -1.25767 -6.33221 8.49985 61.4336 13.5646 GPRESSAVG: 16840 -37.8885 75.2223 -25.4316 64.6232 0.0763846 -10.0137 13.214 60.3531 12.3554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16840 CPU: 49.9927, 0.00284418/step Wall: 49.9927, 0.00284418/step, 0.000442429 hours remaining, 205.746094 MB of memory in use. ENERGY: 16840 344.3580 1070.3413 1775.1001 50.4633 -258600.4171 30996.9188 88.2746 0.0000 9659.5573 -214615.4037 84.3593 -224274.9610 -214585.5826 83.8571 -15.7762 26.7816 528929.9221 -8.5172 -8.4856 PRESSURE: 16880 -60.9114 98.4858 -19.846 64.7378 -112.431 110.991 -59.6867 119.878 -49.9883 GPRESSURE: 16880 -22.6016 104.365 -8.89514 50.3741 -43.692 114.942 -62.2964 60.2647 -23.4341 PRESSAVG: 16880 -44.3331 18.0814 -16.749 -2.38625 30.7322 21.8557 -27.7869 49.7074 -17.512 GPRESSAVG: 16880 -44.9975 15.4536 -16.3177 -0.708747 30.242 20.3191 -23.6914 50.1863 -16.5176 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16880 CPU: 50.1069, 0.00285518/step Wall: 50.1069, 0.00285518/step, 0.000412415 hours remaining, 205.746094 MB of memory in use. ENERGY: 16880 362.2284 1078.6444 1775.4517 47.6592 -258456.9559 30905.7815 83.5909 0.0000 9635.6874 -214567.9123 84.1509 -224203.5997 -214537.9612 84.2067 -74.4435 -29.9093 529178.5748 -10.3710 -10.4244 PRESSURE: 16920 -65.7053 107.4 81.3538 89.8158 21.0014 79.2944 12.3828 62.6735 -21.6394 GPRESSURE: 16920 -18.6805 127.394 83.8525 90.4088 48.4132 130.33 8.74176 24.0324 32.1725 PRESSAVG: 16920 -79.9605 91.4527 50.0171 65.5148 55.386 136.837 -0.794062 127.038 42.3829 GPRESSAVG: 16920 -81.6126 88.0809 56.8665 69.0388 56.8717 140.458 -9.39153 126.382 42.4058 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16920 CPU: 50.2215, 0.00286451/step Wall: 50.2215, 0.00286451/step, 0.000381935 hours remaining, 205.746094 MB of memory in use. ENERGY: 16920 337.8426 1064.0153 1771.3641 53.9115 -258470.7480 30930.5192 79.4893 0.0000 9679.6698 -214553.9363 84.5350 -224233.6061 -214521.0260 84.3080 -22.1144 20.6351 528782.4101 5.9361 5.8883 PRESSURE: 16960 -111.558 80.6252 3.48764 85.8406 6.53749 100.166 -80.2122 101.307 -111.053 GPRESSURE: 16960 -75.046 76.7607 8.42141 88.3018 60.4268 97.8528 -68.783 109.02 -69.1397 PRESSAVG: 16960 3.39541 43.7562 28.0473 38.1948 28.866 76.8696 -54.0464 76.8241 -21.0897 GPRESSAVG: 16960 3.44738 41.886 28.7854 36.3709 27.9236 76.6219 -54.8983 78.6183 -20.9172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16960 CPU: 50.3357, 0.00285605/step Wall: 50.3357, 0.00285605/step, 0.000349073 hours remaining, 205.746094 MB of memory in use. ENERGY: 16960 353.4512 1080.8147 1774.1525 51.8028 -258383.3376 30871.6992 79.3963 0.0000 9629.9994 -214542.0215 84.1012 -224172.0209 -214509.9253 84.1701 -72.0245 -27.9197 529054.9146 3.7239 3.4846 PRESSURE: 17000 3.2627 23.6853 74.8816 19.2368 180.139 26.5691 6.92359 -6.64664 -49.7777 GPRESSURE: 17000 51.477 32.4517 56.5504 78.9511 191.152 22.6148 3.13276 1.23643 14.3465 PRESSAVG: 17000 -82.02 74.8398 82.9464 73.7332 135.741 80.6481 11.4279 66.3135 -22.7977 GPRESSAVG: 17000 -82.0553 79.4866 75.8849 75.4353 135.007 78.7006 20.2877 65.3244 -22.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17000 CPU: 50.4512, 0.0028877/step Wall: 50.4512, 0.0028877/step, 0.000320855 hours remaining, 205.746094 MB of memory in use. ENERGY: 17000 351.9604 1068.5576 1782.8400 49.3156 -258557.2469 31010.7897 79.9925 0.0000 9688.8047 -214524.9865 84.6147 -224213.7912 -214496.0078 84.3201 44.5414 85.6585 528971.9918 10.3077 10.1805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17040 -126.215 48.5229 -17.9442 65.6966 -68.2101 122.144 -43.2248 107.577 28.1836 GPRESSURE: 17040 -72.5124 57.3493 13.5866 65.8076 -18.9846 93.0388 -96.2526 148.245 47.9062 PRESSAVG: 17040 -15.2856 5.29137 20.6169 11.12 46.0115 122.19 -28.1885 94.6278 -47.9835 GPRESSAVG: 17040 -18.0052 0.41074 23.9073 11.7839 44.1103 119.713 -34.6302 99.0165 -43.8422 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17040 CPU: 50.6717, 0.0055105/step Wall: 50.6717, 0.00551049/step, 0.000551049 hours remaining, 205.746094 MB of memory in use. ENERGY: 17040 355.4133 1072.5927 1777.5242 54.3116 -258321.2085 30868.0858 79.3959 0.0000 9607.7894 -214506.0956 83.9072 -224113.8850 -214472.1764 84.3430 -55.4137 -14.5303 529053.3455 -5.7525 -5.9124 PRESSURE: 17080 8.84244 -58.1919 59.0417 -52.8219 -85.3072 208.684 60.9766 198.058 23.742 GPRESSURE: 17080 97.4246 -65.7127 80.94 -93.7149 -89.3412 233.251 19.5353 200.781 62.6382 PRESSAVG: 17080 24.5183 43.0114 -26.7396 58.2635 -45.9643 128.058 -34.4341 111.709 40.3764 GPRESSAVG: 17080 25.6277 44.9795 -24.6309 58.1821 -45.1762 134.516 -34.7082 106.436 39.046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17080 CPU: 50.7864, 0.00286768/step Wall: 50.7864, 0.00286769/step, 0.000254906 hours remaining, 205.746094 MB of memory in use. ENERGY: 17080 339.4431 1083.4626 1780.5407 53.3498 -258419.6452 30892.1645 78.9360 0.0000 9708.8496 -214482.8989 84.7898 -224191.7485 -214451.6087 84.3881 -17.5743 23.5739 528720.2693 6.3101 6.4992 PRESSURE: 17120 9.7319 151.873 -57.5858 142.716 -18.3368 136.066 -19.9242 134.344 176.123 GPRESSURE: 17120 68.0573 171.964 -82.9438 103.412 5.42448 148.914 13.2806 119.318 224.033 PRESSAVG: 17120 -41.7668 5.37399 -59.0957 -2.28512 -59.1631 100.989 -37.8498 104.746 93.6302 GPRESSAVG: 17120 -40.2279 3.28474 -61.2249 -7.24749 -58.1773 94.2853 -33.6448 108.931 90.3632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17120 CPU: 50.9016, 0.00287939/step Wall: 50.9016, 0.00287939/step, 0.000223953 hours remaining, 205.746094 MB of memory in use. ENERGY: 17120 350.3313 1080.7607 1783.3121 57.8403 -258510.9201 31042.1711 80.6835 0.0000 9639.7896 -214476.0316 84.1867 -224115.8212 -214446.1855 84.6024 55.8392 99.1715 528626.4657 -2.4332 -2.6807 PRESSURE: 17160 -42.1535 55.427 -38.7204 22.3201 72.098 76.5802 -14.6376 90.243 116.537 GPRESSURE: 17160 6.66414 78.2353 -35.0831 -4.39643 97.6891 85.4465 -6.81828 80.1612 172.315 PRESSAVG: 17160 -19.4283 72.0811 -8.12075 47.9807 -68.8604 140.231 14.9656 142.751 81.1758 GPRESSAVG: 17160 -15.2623 75.4103 -7.55024 49.6973 -71.1735 142.978 9.8964 141.464 79.3714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17160 CPU: 51.0168, 0.00288219/step Wall: 51.0168, 0.00288219/step, 0.000192146 hours remaining, 205.746094 MB of memory in use. ENERGY: 17160 349.1313 1061.2909 1776.6998 59.9755 -258599.5542 31070.9970 77.2123 0.0000 9719.5631 -214484.6843 84.8834 -224204.2474 -214451.7215 84.5395 48.8273 92.2227 528453.2469 -2.3710 -2.3548 PRESSURE: 17200 -119.295 43.5504 24.6369 11.1267 -188.114 -25.6691 18.9736 36.3974 18.5927 GPRESSURE: 17200 -63.3674 47.8128 57.5794 19.9018 -153.906 -14.6658 57.9167 26.5019 56.5659 PRESSAVG: 17200 -78.3285 55.9334 -13.3842 26.1584 -26.8318 41.791 4.2596 73.8489 58.5141 GPRESSAVG: 17200 -81.3194 48.8315 -12.7614 25.6843 -24.6471 44.2028 3.1814 70.0141 59.7708 TIMING: 17200 CPU: 51.1308, 0.00284782/step Wall: 51.1308, 0.00284782/step, 0.000158212 hours remaining, 205.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17200 351.5342 1072.6191 1768.5244 50.8583 -258346.3799 30859.2373 80.7259 0.0000 9676.3271 -214486.5537 84.5058 -224162.8808 -214453.4479 84.5172 -96.2722 -53.5690 528864.8580 -15.5487 -15.3986 PRESSURE: 17240 -204.184 173.999 106.89 135.033 -33.9573 14.9827 62.8856 70.037 -193.223 GPRESSURE: 17240 -163.75 183.377 68.6618 133.658 16.1587 36.8775 110.751 76.9367 -154.21 PRESSAVG: 17240 -59.9196 79.5964 -11.6922 39.7936 -67.4158 36.6578 -41.7906 100.137 135.477 GPRESSAVG: 17240 -60.1052 86.4389 -12.1578 44.2594 -67.8439 37.9035 -39.2015 99.5933 135.423 TIMING: 17240 CPU: 51.2457, 0.00287382/step Wall: 51.2457, 0.00287382/step, 0.000127725 hours remaining, 205.746094 MB of memory in use. ENERGY: 17240 363.7083 1060.8630 1777.1960 52.9440 -258433.8934 30861.6529 82.3784 0.0000 9724.3262 -214510.8245 84.9250 -224235.1507 -214478.3930 84.4630 -143.7883 -100.6001 528778.5442 2.7140 2.4914 PRESSURE: 17280 -137.125 4.17276 -19.9157 -0.913919 76.0192 99.8986 -68.4806 107.898 -84.5158 GPRESSURE: 17280 -117.495 49.0496 2.96948 -7.47115 120.608 145.693 -133.424 101.031 -17.7175 PRESSAVG: 17280 9.38098 83.3208 35.248 63.1422 86.7074 50.1584 -12.7405 94.7518 -40.134 GPRESSAVG: 17280 9.31902 83.2935 36.1425 58.1709 87.7294 45.49 -12.8623 97.234 -40.0365 TIMING: 17280 CPU: 51.3612, 0.00288676/step Wall: 51.3612, 0.00288676/step, 9.62252e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 17280 365.0718 1050.4621 1785.1250 59.6988 -258491.7642 30927.9644 85.1106 0.0000 9693.3758 -214524.9557 84.6547 -224218.3315 -214492.6789 84.4198 -48.5406 -4.8681 528498.9327 18.6515 19.0040 PRESSURE: 17320 -69.197 73.322 21.1068 79.0726 -94.6322 14.2534 -46.1526 2.90405 12.0218 GPRESSURE: 17320 -28.3559 98.4163 14.5045 86.245 -24.0597 41.2668 -24.1395 1.04365 34.4547 PRESSAVG: 17320 -60.6131 -24.9582 8.99577 -23.14 46.3251 80.0169 -52.7828 69.7162 2.27661 GPRESSAVG: 17320 -59.1208 -24.6687 7.60872 -21.9784 47.833 85.2736 -52.6785 68.5633 -0.584165 TIMING: 17320 CPU: 51.4756, 0.00286115/step Wall: 51.4756, 0.00286115/step, 6.35811e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 17320 364.8334 1066.1118 1777.0378 54.0330 -258451.2511 30882.8034 87.4496 0.0000 9709.2982 -214509.6838 84.7937 -224218.9820 -214479.9244 84.4138 -50.6025 -5.9870 528721.7785 -4.0038 -3.9573 PRESSURE: 17360 48.2712 60.6725 -48.773 86.0813 7.77233 119.357 -79.2047 81.7284 -43.1318 GPRESSURE: 17360 73.0759 82 -67.4796 49.9771 65.913 93.698 -93.327 98.9749 6.98482 PRESSAVG: 17360 -1.74564 43.0481 46.0861 49.6605 -7.84914 115.499 -7.45863 85.5772 -7.36057 GPRESSAVG: 17360 -4.3865 45.0922 49.915 57.4468 -8.35076 105.306 -14.7012 87.3396 -4.22345 TIMING: 17360 CPU: 51.5901, 0.00286304/step Wall: 51.5901, 0.00286304/step, 3.18116e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 17360 346.3062 1078.3583 1772.4060 54.5909 -258367.7844 30856.2611 83.1266 0.0000 9667.7836 -214508.9516 84.4312 -224176.7353 -214476.6102 84.5809 4.3039 48.6579 528917.4103 -5.6518 -5.6536 PRESSURE: 17400 68.052 38.1255 -48.8528 85.816 164.575 73.8449 -99.0316 35.4236 3.91594 GPRESSURE: 17400 122.292 -1.57376 -55.7127 62.6748 185.199 92.8027 -36.4836 44.3328 59.3904 PRESSAVG: 17400 -31.8883 23.0967 -63.9782 63.2175 -9.19701 59.5882 -99.3036 21.7431 32.0968 GPRESSAVG: 17400 -28.3334 26.3383 -68.7252 55.4999 -9.01117 67.9895 -94.6836 20.8211 28.9956 TIMING: 17400 CPU: 51.7037, 0.00283966/step Wall: 51.7037, 0.00283966/step, 0 hours remaining, 205.746094 MB of memory in use. ENERGY: 17400 353.8176 1081.5486 1783.2213 57.1373 -258721.8189 31156.6801 81.9720 0.0000 9719.0837 -214488.3584 84.8792 -224207.4421 -214459.8234 84.5934 78.8476 122.2940 528438.2742 -2.9962 -2.7830 TCL: Setting parameter langevintemp to 88 TCL: Setting parameter langevinpistontemp to 88 TCL: Running for 600 steps PRESSURE: 17400 67.6499 38.5643 -48.1434 86.2545 165.72 75.5093 -98.3218 37.0879 4.59125 GPRESSURE: 17400 122.2 -1.91683 -55.6736 62.3314 185.121 92.9621 -36.4441 44.4921 59.1812 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 17400 353.8176 1081.5486 1783.2213 57.1373 -258721.8193 31156.6802 81.9720 0.0000 9718.7902 -214488.6523 84.8766 -224207.4425 -214459.0559 84.8766 79.3204 122.1672 528438.2742 79.3204 122.1672 PRESSURE: 17440 -22.7462 31.8245 14.7865 76.5692 -70.6183 67.8068 -35.0088 77.3484 -194.205 GPRESSURE: 17440 27.4177 26.6876 11.0935 74.743 -39.1393 110.02 -36.9444 91.3369 -149.329 PRESSAVG: 17440 6.12317 9.4395 -8.07627 60.6683 5.68107 129.459 -62.4966 111.114 -38.7589 GPRESSAVG: 17440 4.29355 -0.11027 -6.8674 65.879 7.00382 132.833 -57.4934 112.331 -38.434 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17440 CPU: 51.8239, 0.00284022/step Wall: 51.8239, 0.00284022/step, 0.000441812 hours remaining, 205.746094 MB of memory in use. ENERGY: 17440 358.9956 1095.4413 1773.8813 55.6363 -258488.0381 30923.7670 76.6515 0.0000 9748.9501 -214454.7151 85.1400 -224203.6653 -214420.5809 84.7448 -95.8566 -53.6836 529114.9159 -8.9849 -9.0455 PRESSURE: 17480 -198.78 -17.9206 12.6254 19.2005 -167.338 32.8976 6.98688 34.246 -117.744 GPRESSURE: 17480 -121.047 7.40449 25.2251 -35.0875 -149.494 67.8007 -1.58188 11.1216 -78.9984 PRESSAVG: 17480 -19.2925 26.6161 -10.0032 67.0553 -31.7126 107.768 -34.1699 121.055 75.14 GPRESSAVG: 17480 -17.6725 29.9334 -11.1866 58.7689 -33.7696 100.277 -37.3316 120.634 76.1531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17480 CPU: 51.9374, 0.00283711/step Wall: 51.9374, 0.00283711/step, 0.000409805 hours remaining, 205.746094 MB of memory in use. ENERGY: 17480 362.6118 1057.1056 1773.7198 53.6526 -258101.1113 30620.3730 76.8294 0.0000 9740.9222 -214415.8970 85.0699 -224156.8192 -214386.3192 84.9752 -161.2874 -116.5130 529489.2322 8.0449 8.2370 PRESSURE: 17520 -64.044 -66.8594 -29.8458 -34.0953 67.2393 111.391 0.476407 92.8909 -24.5876 GPRESSURE: 17520 -20.323 -49.7692 -43.2085 -27.4368 130.817 103.609 -16.8796 139.533 3.59703 PRESSAVG: 17520 -30.7965 -58.2769 50.0511 -19.9366 14.2508 67.9229 69.0715 58.8463 40.0597 GPRESSAVG: 17520 -29.7888 -59.6479 46.4815 -15.7347 13.6242 68.1801 74.6117 61.4424 39.4702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17520 CPU: 52.0517, 0.00285787/step Wall: 52.0517, 0.00285787/step, 0.00038105 hours remaining, 205.746094 MB of memory in use. ENERGY: 17520 354.2908 1078.3807 1782.1263 54.2935 -258431.0128 30943.1194 76.8628 0.0000 9731.5910 -214410.3481 84.9884 -224141.9392 -214375.5043 84.9900 -7.1308 38.0303 528805.1570 7.8380 7.7685 PRESSURE: 17560 -50.4974 81.0043 -5.49561 57.1343 97.0225 -23.4817 32.3703 0.521421 -17.5932 GPRESSURE: 17560 -4.55216 86.8559 -6.74579 21.7846 134.406 -9.60365 -19.7318 21.2665 31.7615 PRESSAVG: 17560 32.4813 -0.281546 -48.6663 1.23821 -30.234 81.0291 -14.6491 81.7581 -5.44756 GPRESSAVG: 17560 30.5631 2.9192 -48.0731 -1.51028 -28.2081 84.0804 -21.505 81.4909 -5.70494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17560 CPU: 52.166, 0.00285866/step Wall: 52.166, 0.00285866/step, 0.000349392 hours remaining, 205.746094 MB of memory in use. ENERGY: 17560 354.1901 1072.1945 1782.4531 51.0155 -258415.4995 30937.2666 80.4901 0.0000 9749.6975 -214388.1921 85.1465 -224137.8896 -214354.7243 85.0303 9.6440 53.8719 528478.8188 -1.0668 -1.1166 PRESSURE: 17600 -182.799 -75.1284 35.064 -125.721 -181.81 -71.6415 63.497 -25.4783 -26.6896 GPRESSURE: 17600 -141.479 -94.406 89.6556 -144.368 -141.735 -77.7679 25.921 -10.1156 18.4671 PRESSAVG: 17600 -94.1956 78.165 -47.8425 44.0002 65.728 -14.7846 -16.486 14.5878 44.8421 GPRESSAVG: 17600 -94.2823 76.2767 -44.5538 43.4928 64.848 -19.9686 -16.6609 18.2839 44.848 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17600 CPU: 52.2801, 0.00285231/step Wall: 52.2801, 0.00285231/step, 0.000316924 hours remaining, 205.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17600 367.3655 1084.0399 1777.7830 57.8319 -258286.9579 30799.9497 84.0086 0.0000 9752.3562 -214363.6231 85.1698 -224115.9793 -214333.4406 85.2267 -130.4329 -88.2489 528837.4096 5.4582 5.1379 PRESSURE: 17640 -134.844 79.3135 -132.679 9.52353 -68.421 90.2852 -134.028 132.745 26.7845 GPRESSURE: 17640 -94.9248 80.1756 -112.868 24.8777 -0.277806 65.2943 -164.521 134.081 42.2344 PRESSAVG: 17640 -99.0515 -29.3137 -41.0037 -93.9977 24.879 24.6887 -24.7173 86.4241 111.307 GPRESSAVG: 17640 -100.339 -35.0782 -41.2978 -88.0226 26.8422 31.2337 -27.1321 80.0825 110.778 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17640 CPU: 52.3941, 0.00284853/step Wall: 52.3941, 0.00284853/step, 0.000284853 hours remaining, 205.746094 MB of memory in use. ENERGY: 17640 353.9523 1070.7791 1777.0027 52.0015 -258385.9725 30953.0408 86.9230 0.0000 9757.4462 -214334.8268 85.2142 -224092.2730 -214304.8438 85.2310 -58.8268 -17.6561 528879.0608 12.3783 12.4272 PRESSURE: 17680 -97.1845 35.1617 -93.8883 13 64.8333 52.0549 -71.0273 48.1309 -78.4947 GPRESSURE: 17680 -72.6258 22.9326 -102.258 -34.8005 121.952 53.7684 -44.2845 50.0424 -35.2515 PRESSAVG: 17680 -0.102903 95.1973 -83.4545 47.6923 77.6828 101.472 -69.5471 124.542 -46.7517 GPRESSAVG: 17680 -1.5565 103.813 -86.7246 41.5701 76.9596 97.0851 -62.8818 125.468 -46.1231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17680 CPU: 52.5071, 0.00282541/step Wall: 52.5071, 0.00282541/step, 0.000251147 hours remaining, 205.746094 MB of memory in use. ENERGY: 17680 351.3006 1077.0995 1786.1094 53.9401 -258407.5775 30943.4263 83.2648 0.0000 9789.3815 -214323.0552 85.4931 -224112.4368 -214291.6366 85.2067 -36.9486 4.6916 529135.3223 10.2760 9.7600 PRESSURE: 17720 24.2376 67.4812 -62.666 54.3693 -15.9087 129.184 -27.6219 85.6555 -85.7326 GPRESSURE: 17720 94.2172 88.4362 -56.7586 23.9958 31.1135 205.342 -10.4068 65.318 -77.4724 PRESSAVG: 17720 8.84092 1.76138 -57.456 -6.97144 -22.7014 149.289 -26.9112 120.34 -53.0861 GPRESSAVG: 17720 9.29127 -4.01919 -55.9825 -10.0402 -23.4952 154.598 -34.7224 115.85 -52.7104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17720 CPU: 52.621, 0.00284716/step Wall: 52.621, 0.00284716/step, 0.000221446 hours remaining, 205.746094 MB of memory in use. ENERGY: 17720 348.9411 1096.0868 1778.7921 52.4348 -258488.8475 31012.0654 84.4437 0.0000 9766.7270 -214349.3566 85.2953 -224116.0836 -214319.5041 85.3499 -25.8012 15.9528 529157.4185 -22.3155 -22.3048 PRESSURE: 17760 34.5283 -29.5363 -15.8318 -72.3929 8.77976 66.9969 -11.2465 21.9915 -128.062 GPRESSURE: 17760 75.2536 -32.1976 -28.1655 -105.019 61.3758 112.566 -17.395 19.5639 -89.1938 PRESSAVG: 17760 -2.90746 38.153 -63.5244 4.90726 26.9052 114.523 -39.5283 75.0185 -24.0853 GPRESSAVG: 17760 -3.26746 37.3827 -63.6322 9.79636 24.4874 117.56 -33.3498 81.8253 -21.3481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17760 CPU: 52.734, 0.00282674/step Wall: 52.734, 0.00282674/step, 0.00018845 hours remaining, 205.746094 MB of memory in use. ENERGY: 17760 352.0085 1075.1759 1772.9735 53.1434 -258226.4159 30845.3978 79.7081 0.0000 9726.9163 -214321.0925 84.9476 -224048.0087 -214288.6002 85.2339 -28.2514 15.8119 528989.1832 -0.0292 -0.0427 PRESSURE: 17800 -134.968 69.7633 -33.2394 23.7224 15.2026 183.835 -85.5687 106.049 -23.1516 GPRESSURE: 17800 -80.6006 57.6204 -17.6227 55.8487 66.9041 181.699 -35.763 79.9978 -7.82726 PRESSAVG: 17800 44.1703 33.4814 -29.398 -8.5475 -9.54086 123.812 -59.2816 63.0346 -29.1124 GPRESSAVG: 17800 46.2716 32.3037 -27.72 -8.58628 -7.72377 118.658 -58.7134 59.041 -32.945 TIMING: 17800 CPU: 52.8486, 0.00286361/step Wall: 52.8486, 0.00286361/step, 0.00015909 hours remaining, 205.746094 MB of memory in use. ENERGY: 17800 340.4995 1076.2413 1781.1235 52.1030 -258150.7180 30734.6481 77.4724 0.0000 9750.7342 -214337.8958 85.1556 -224088.6301 -214306.4143 85.4404 -47.6390 -7.1746 528980.4225 1.8390 1.8676 PRESSURE: 17840 -67.0831 110.484 157.573 73.7988 -18.6227 126.646 144.249 21.9098 140.055 GPRESSURE: 17840 -10.6479 117.793 132.794 57.8741 9.04194 62.2454 136.714 29.7845 178.738 PRESSAVG: 17840 -51.4316 40.5297 74.7548 -5.39046 -3.28433 147.001 33.8049 42.7762 37.4058 GPRESSAVG: 17840 -52.5363 39.1621 74.6605 1.87065 -6.6652 148.306 34.3161 43.791 40.7718 TIMING: 17840 CPU: 52.9629, 0.00285733/step Wall: 52.9629, 0.00285733/step, 0.000126992 hours remaining, 205.746094 MB of memory in use. ENERGY: 17840 354.6222 1081.4826 1777.2363 51.2953 -258424.1310 30979.3665 77.8253 0.0000 9782.4992 -214319.8035 85.4330 -224102.3028 -214286.6689 85.3124 18.1166 59.0441 528658.4688 -5.7700 -6.1432 PRESSURE: 17880 -157.644 43.3016 -154.371 1.84601 105.749 77.7308 -109.552 3.37326 -54.6995 GPRESSURE: 17880 -120.769 31.8046 -144.393 -3.2934 152.059 39.8235 -108.481 46.921 -5.08511 PRESSAVG: 17880 -78.8651 63.4993 -69.0826 25.4162 49.2955 73.0586 -53.5805 -19.4402 46.8298 GPRESSAVG: 17880 -76.5426 67.8278 -64.9798 15.8566 52.1872 68.4814 -60.3258 -14.8989 41.9925 TIMING: 17880 CPU: 53.0775, 0.00286496/step Wall: 53.0775, 0.00286496/step, 9.54986e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 17880 357.7283 1062.0087 1771.6424 50.1827 -258334.2509 30889.2352 83.0798 0.0000 9793.1247 -214327.2489 85.5258 -224120.3736 -214298.7035 85.3852 -35.5315 8.7350 528865.7566 5.7534 5.8790 PRESSURE: 17920 -144.212 40.5237 -185.457 30.3599 -201.212 30.6513 -95.6821 -10.5421 -93.2147 GPRESSURE: 17920 -120.454 43.1269 -244.933 11.276 -177.886 20.4116 -77.9585 16.0082 -9.85515 PRESSAVG: 17920 -61.1597 15.0078 -136.072 -14.3669 40.1675 69.0977 -68.2701 24.7226 53.0246 GPRESSAVG: 17920 -64.7636 14.4715 -134.364 -6.80407 39.7629 67.3224 -68.3624 23.0726 57.1877 TIMING: 17920 CPU: 53.1911, 0.00283979/step Wall: 53.1911, 0.00283979/step, 6.31064e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 17920 345.8431 1067.2917 1774.3269 49.6727 -258040.6467 30625.6783 83.3994 0.0000 9771.8387 -214322.5961 85.3399 -224094.4348 -214290.7425 85.4131 -146.2126 -102.7319 528968.7804 10.6775 10.7290 PRESSURE: 17960 -169.479 -64.9821 -122.577 -68.2351 -138.214 135.247 -58.8922 129.873 -33.6879 GPRESSURE: 17960 -120.032 -114.839 -115.785 -69.123 -111.113 131.21 -32.2451 146.828 23.3803 PRESSAVG: 17960 -29.5656 15.9959 -150.136 9.87019 -75.1689 31.4078 -63.5062 9.77977 126.443 GPRESSAVG: 17960 -28.6521 19.2793 -155.776 7.06321 -77.1335 37.0379 -56.6097 4.40642 127.08 TIMING: 17960 CPU: 53.3048, 0.00284202/step Wall: 53.3048, 0.00284202/step, 3.1578e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 17960 345.9605 1064.7406 1765.7308 61.1627 -258156.1488 30736.6263 81.2473 0.0000 9785.7459 -214314.9346 85.4614 -224100.6805 -214282.6276 85.4702 -113.7937 -69.2549 529038.9972 7.2361 7.0981 PRESSURE: 18000 -43.5159 16.0109 -137.156 12.0409 -93.2318 49.0524 -137.722 66.5223 -226.26 GPRESSURE: 18000 -1.41214 11.5971 -94.7789 22.8653 -58.9557 -6.67184 -178.278 145.143 -175.584 PRESSAVG: 18000 -8.19347 4.05645 -126.101 7.83826 32.6523 73.8201 -97.1699 75.2648 -22.9312 GPRESSAVG: 18000 -8.17592 3.58165 -122.939 4.32906 31.468 72.1632 -97.3574 72.0023 -21.5672 TIMING: 18000 CPU: 53.4192, 0.00286146/step Wall: 53.4192, 0.00286145/step, 0 hours remaining, 205.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 352.4830 1081.3458 1771.6133 52.8658 -258234.9089 30739.3241 81.5239 0.0000 9837.2091 -214318.5438 85.9108 -224155.7529 -214287.4070 85.4354 -121.0026 -78.6506 529071.1435 0.5092 0.5749 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 -46.2329 17.1116 -138.543 13.1414 -90.1672 49.0828 -139.109 66.5524 -225.341 GPRESSURE: 18000 -1.44255 11.3592 -95.017 22.6272 -58.9147 -6.68266 -178.517 145.131 -175.719 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 352.4830 1081.3458 1771.6133 52.8658 -258234.9090 30739.3241 81.5239 0.0000 9836.9160 -214318.8371 85.9082 -224155.7530 -214287.1511 85.9082 -120.5804 -78.6920 529071.1435 -120.5804 -78.6920 PRESSURE: 18040 24.8466 154.171 39.6562 139.646 -12.461 43.6629 21.4838 94.3883 72.3674 GPRESSURE: 18040 69.2893 87.5151 -11.5637 194.214 39.7598 42.62 37.1999 63.4214 107.932 PRESSAVG: 18040 39.6911 13.3708 16.1059 -6.53694 -18.6548 63.955 4.81024 107.184 -13.8814 GPRESSAVG: 18040 39.8009 6.04311 14.0375 -0.938432 -16.4275 61.8375 2.4039 117.343 -16.2198 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18040 CPU: 53.5549, 0.00282233/step Wall: 53.5549, 0.00282233/step, 0.00043903 hours remaining, 205.746094 MB of memory in use. ENERGY: 18040 353.0636 1070.0984 1782.8386 53.8913 -258489.1237 30996.7679 77.4150 0.0000 9874.0723 -214280.9766 86.2327 -224155.0489 -214249.7486 85.7089 28.2510 72.3270 528543.7217 2.3850 2.3845 PRESSURE: 18080 20.3604 -109.451 40.5861 -102.74 -9.83839 27.9029 41.5361 18.6322 -44.0045 GPRESSURE: 18080 65.1111 -68.2443 86.5468 -110.422 59.9757 4.71111 22.3778 66.832 -22.4091 PRESSAVG: 18080 14.0039 35.6606 -8.4272 29.8275 -38.3602 60.2167 -24.2205 81.5015 -4.07308 GPRESSAVG: 18080 11.1127 45.2593 -5.85636 24.6941 -34.5404 61.0921 -25.3324 74.6113 -4.85456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18080 CPU: 53.6681, 0.00282849/step Wall: 53.6681, 0.00282849/step, 0.00040856 hours remaining, 205.746094 MB of memory in use. ENERGY: 18080 357.4627 1070.0175 1781.6359 53.0191 -258286.8586 30893.4949 76.5567 0.0000 9771.9911 -214282.6805 85.3412 -224054.6717 -214251.8567 85.5867 -11.1608 34.2259 528356.6290 -9.4765 -9.4274 PRESSURE: 18120 -19.1967 94.4269 -66.9215 104.817 -22.7932 67.2631 -49.048 46.3629 -13.3486 GPRESSURE: 18120 20.9447 126.418 -46.2357 105.321 24.2967 82.9589 -110.42 3.19264 32.9784 PRESSAVG: 18120 17.566 6.99289 -57.0797 12.8284 -39.844 71.5966 -37.1114 63.2321 -25.7835 GPRESSAVG: 18120 16.1194 1.00513 -62.2149 16.3372 -39.1469 76.984 -37.3016 64.5654 -24.7111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18120 CPU: 53.782, 0.00284788/step Wall: 53.782, 0.00284788/step, 0.000379717 hours remaining, 205.746094 MB of memory in use. ENERGY: 18120 361.7068 1057.8124 1767.5537 48.6176 -258486.8806 31078.5978 81.7002 0.0000 9827.3423 -214263.5500 85.8246 -224090.8923 -214230.9359 85.5287 -18.4461 26.0733 528243.9206 -16.0205 -15.9129 PRESSURE: 18160 -9.94375 26.4615 -5.63176 42.373 -57.2115 48.9911 -5.51515 23.0545 -240.188 GPRESSURE: 18160 41.6102 37.8167 -13.6029 92.7426 -41.7128 49.4271 -6.24587 -0.986026 -184.675 PRESSAVG: 18160 1.31129 56.4426 1.35525 73.1752 31.6126 66.042 0.956394 26.5861 -30.5017 GPRESSAVG: 18160 3.58757 58.1539 2.5039 75.3641 27.7515 65.5921 -3.21952 24.239 -28.7172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18160 CPU: 53.8954, 0.00283569/step Wall: 53.8954, 0.00283569/step, 0.000346584 hours remaining, 205.746094 MB of memory in use. ENERGY: 18160 368.2075 1078.3293 1776.1574 53.9099 -258419.5344 30988.2209 82.1289 0.0000 9851.8445 -214220.7359 86.0386 -224072.5804 -214188.1594 85.6594 -102.4476 -61.5924 528897.8076 0.8074 0.8739 PRESSURE: 18200 -153.432 -22.7198 -3.87208 1.62196 -50.4333 108.131 9.33652 114.057 -96.3399 GPRESSURE: 18200 -107.752 -20.5183 13.9796 -16.3259 29.1148 52.4653 -10.2027 85.2839 -90.9824 PRESSAVG: 18200 -17.9867 36.4396 -32.0777 53.7361 3.91848 59.1837 -24.3466 64.617 10.5521 GPRESSAVG: 18200 -16.0821 37.8478 -33.0914 46.419 6.80334 51.2465 -16.9799 71.0529 6.52434 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18200 CPU: 54.0088, 0.00283471/step Wall: 54.0088, 0.00283471/step, 0.000314967 hours remaining, 205.746094 MB of memory in use. ENERGY: 18200 348.8831 1074.8755 1777.3590 50.1288 -258172.3046 30837.2112 80.1976 0.0000 9794.8160 -214208.8334 85.5406 -224003.6494 -214176.2643 86.1310 -100.0683 -56.5400 529386.8539 -1.1720 -0.9181 PRESSURE: 18240 -0.530664 45.6096 4.56044 71.0097 35.0304 57.0981 12.8408 67.4911 -103.91 GPRESSURE: 18240 32.1431 40.5397 -9.22122 116.868 92.9631 34.8294 19.7636 94.1925 -59.9761 PRESSAVG: 18240 19.836 16.3855 -26.9801 47.768 7.08876 35.0505 -13.4702 46.3934 -43.5091 GPRESSAVG: 18240 17.6687 10.5972 -23.7701 48.254 5.86932 37.5582 -16.6611 39.9606 -40.5168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18240 CPU: 54.1234, 0.00286444/step Wall: 54.1234, 0.00286444/step, 0.000286444 hours remaining, 205.746094 MB of memory in use. ENERGY: 18240 355.7440 1082.4711 1770.1240 52.5016 -258211.9809 30862.3731 78.4804 0.0000 9825.8869 -214184.3997 85.8119 -224010.2867 -214152.0402 85.9848 -23.1366 21.7100 529304.1903 -5.5281 -5.6596 PRESSURE: 18280 34.4864 -60.4941 -40.6622 -67.2867 113.001 57.3531 -39.5761 88.3218 156.904 GPRESSURE: 18280 74.3733 -94.7633 -35.6616 -31.0009 176.818 13.347 -54.2548 80.727 185.261 PRESSAVG: 18280 -26.078 59.3414 37.4669 66.0237 35.2401 65.4078 41.5254 85.8282 9.43368 GPRESSAVG: 18280 -23.8204 60.6451 40.8645 70.6473 35.075 67.3528 42.5621 91.7247 8.03618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18280 CPU: 54.2384, 0.00287459/step Wall: 54.2384, 0.00287459/step, 0.000255519 hours remaining, 205.746094 MB of memory in use. ENERGY: 18280 347.7757 1094.4132 1764.4144 49.8352 -258417.9063 31041.4643 86.0065 0.0000 9879.8838 -214154.1132 86.2835 -224033.9970 -214121.3282 86.3598 101.4639 145.4841 528899.4580 6.1986 6.4303 PRESSURE: 18320 -10.093 43.5482 -83.1652 19.0926 -49.747 54.9012 -95.9102 92.6771 71.9593 GPRESSURE: 18320 39.0657 65.6155 -102.634 24.0195 -19.52 -20.5588 -94.0845 94.7324 121.104 PRESSAVG: 18320 -66.3801 43.8544 -2.38239 25.9913 -13.4677 46.3206 -6.31238 71.0421 66.2962 GPRESSAVG: 18320 -66.6876 46.6271 -4.38116 25.2184 -11.6374 44.7992 -9.5092 67.6552 63.7519 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18320 CPU: 54.3525, 0.00285343/step Wall: 54.3525, 0.00285343/step, 0.000221933 hours remaining, 205.746094 MB of memory in use. ENERGY: 18320 352.5528 1082.2257 1768.9425 54.0148 -258234.1883 30847.1435 88.9692 0.0000 9881.1269 -214159.2129 86.2943 -224040.3397 -214127.6133 86.2521 4.0397 46.8831 528877.0161 -4.5172 -4.8577 PRESSURE: 18360 41.6051 66.4501 21.7033 -1.79727 -72.1544 -109.279 -38.889 -55.0618 50.259 GPRESSURE: 18360 99.188 64.1296 31.356 12.7252 -37.1983 -126.079 -71.166 -53.168 85.2157 PRESSAVG: 18360 54.9623 49.1232 -43.346 10.4057 -50.5306 14.2381 -75.6849 72.1614 4.12387 GPRESSAVG: 18360 53.7582 45.8567 -49.483 10.993 -52.8741 13.6197 -71.7435 68.8201 7.37581 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18360 CPU: 54.4664, 0.00284766/step Wall: 54.4664, 0.00284766/step, 0.000189844 hours remaining, 205.746094 MB of memory in use. ENERGY: 18360 356.5285 1063.4309 1779.6779 52.8201 -258141.4963 30848.7557 81.8299 0.0000 9802.8861 -214155.5673 85.6110 -223958.4534 -214125.3525 86.1032 6.5699 49.0685 529057.3080 2.8519 2.7533 PRESSURE: 18400 4.75606 187.131 30.1199 105.242 -147.127 -39.9514 -47.7467 39.5155 -158.716 GPRESSURE: 18400 50.1982 149.591 34.8704 116.481 -99.0953 15.5464 -60.2588 -6.76934 -127.7 PRESSAVG: 18400 -75.4504 69.7154 50.9672 -10.0325 37.4731 -104.694 -23.2441 -44.5382 52.3161 GPRESSAVG: 18400 -73.353 73.4704 54.8724 -13.4671 38.5337 -105.617 -29.8066 -39.8569 49.6768 TIMING: 18400 CPU: 54.5804, 0.00284943/step Wall: 54.5804, 0.00284943/step, 0.000158302 hours remaining, 205.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18400 369.3823 1097.0620 1776.2411 53.1718 -258195.3644 30760.5965 83.7614 0.0000 9908.5120 -214146.6371 86.5335 -224055.1492 -214114.0498 86.3537 -100.3622 -58.8656 529162.7563 4.7796 4.9525 PRESSURE: 18440 -194.101 44.4101 8.11097 -21.5229 -20.8872 -3.4229 -80.1124 36.0175 32.7798 GPRESSURE: 18440 -152.834 19.1338 8.16182 -1.41284 60.1826 -31.635 -87.9727 35.8493 40.9287 PRESSAVG: 18440 25.6328 103.564 43.7667 26.1682 7.3807 37.3685 -37.4112 99.6287 -2.6904 GPRESSAVG: 18440 25.8266 106.515 43.1936 27.0476 3.2795 37.8061 -34.5872 99.3118 1.18047 TIMING: 18440 CPU: 54.6944, 0.00284994/step Wall: 54.6944, 0.00284994/step, 0.000126664 hours remaining, 205.746094 MB of memory in use. ENERGY: 18440 344.2519 1063.1165 1779.1282 52.2482 -258156.3483 30753.0259 84.7930 0.0000 9936.8297 -214142.9549 86.7808 -224079.7846 -214108.5650 86.3460 -60.7360 -17.2408 529388.8695 10.1077 10.0955 PRESSURE: 18480 -22.5867 2.01453 6.51697 -15.4778 -22.138 49.5371 -41.7585 51.3916 207.919 GPRESSURE: 18480 39.6442 -7.17234 39.8589 -17.1166 16.4223 3.43675 -49.7149 104.616 228.133 PRESSAVG: 18480 -23.9543 35.444 4.92199 -6.04273 -74.3116 13.6568 -67.2874 37.8233 84.7286 GPRESSAVG: 18480 -22.398 32.8623 2.66451 -3.20106 -71.5647 11.8062 -63.7906 39.3516 80.3765 TIMING: 18480 CPU: 54.8083, 0.00284659/step Wall: 54.8083, 0.00284659/step, 9.48864e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 18480 348.8372 1066.4167 1778.3391 52.8292 -258325.5104 30959.6228 81.4992 0.0000 9888.3912 -214149.5750 86.3578 -224037.9662 -214116.3868 86.3647 54.3981 94.7333 529132.5310 -4.5124 -4.5287 PRESSURE: 18520 -123.808 33.7537 115.37 83.3371 9.31822 84.3061 73.1076 65.3133 -91.6621 GPRESSURE: 18520 -65.5934 23.4187 120.309 82.667 50.2799 75.1276 95.058 59.2483 -62.8806 PRESSAVG: 18520 -35.1378 39.3014 45.333 54.2123 32.8006 68.1938 -2.54817 61.3278 15.6072 GPRESSAVG: 18520 -36.3293 44.2966 53.3176 51.8599 31.1215 71.9656 -8.95205 56.108 18.056 TIMING: 18520 CPU: 54.9226, 0.00285806/step Wall: 54.9226, 0.00285806/step, 6.35123e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 18520 348.4948 1086.7589 1778.8744 52.9946 -258220.3349 30827.2724 78.7419 0.0000 9902.1575 -214145.0404 86.4780 -224047.1980 -214113.2310 86.4354 -68.7172 -26.0647 529039.6606 4.4233 4.2827 PRESSURE: 18560 -110.114 -88.1154 62.6808 -12.7519 29.3801 119.424 14.0275 70.4912 -137.671 GPRESSURE: 18560 -55.4413 -38.5453 73.5479 -77.883 68.8257 137.307 6.9327 57.8317 -107.374 PRESSAVG: 18560 -35.4989 -8.5798 61.6827 55.175 80.7299 74.2263 22.9938 32.2855 -45.1844 GPRESSAVG: 18560 -35.3185 -12.8799 57.4751 55.6375 82.561 74.161 24.8088 35.5197 -47.6065 TIMING: 18560 CPU: 55.0379, 0.00288206/step Wall: 55.0379, 0.00288206/step, 3.20229e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 18560 358.0763 1097.5757 1775.6006 51.4119 -258142.7639 30775.8366 81.7059 0.0000 9862.0631 -214140.4938 86.1278 -224002.5569 -214106.3959 86.4092 -72.8015 -31.3298 529083.1274 0.0155 -0.1213 PRESSURE: 18600 -63.2706 25.9857 -43.6638 76.2032 -34.7562 173.393 -81.8669 133.996 -125.366 GPRESSURE: 18600 -39.2773 0.548619 -38.4434 77.1481 6.58473 174.335 -88.6404 142.146 -66.1773 PRESSAVG: 18600 -26.6373 -25.2967 -9.45591 41.8995 34.9573 148.218 -52.2154 108.74 -22.3923 GPRESSAVG: 18600 -26.1891 -26.7148 -14.9112 42.0285 33.506 142.042 -46.7488 115.113 -21.1484 TIMING: 18600 CPU: 55.1516, 0.00284419/step Wall: 55.1516, 0.00284419/step, 0 hours remaining, 205.746094 MB of memory in use. ENERGY: 18600 365.5358 1077.6654 1778.1717 51.0586 -258167.9566 30819.2271 83.9638 0.0000 9864.4136 -214127.9205 86.1484 -223992.3341 -214094.2861 86.2745 -74.4642 -32.9566 528990.7460 -4.6908 -4.6105 TCL: Setting parameter langevintemp to 90 TCL: Setting parameter langevinpistontemp to 90 TCL: Running for 600 steps PRESSURE: 18600 -62.1234 24.511 -43.6955 74.7288 -34.9331 175.203 -81.8984 135.806 -125.585 GPRESSURE: 18600 -38.9052 0.501669 -38.6271 77.1014 6.90475 174.222 -88.824 142.033 -66.2301 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 18600 365.5358 1077.6654 1778.1717 51.0586 -258167.9566 30819.2271 83.9638 0.0000 9864.1121 -214128.2220 86.1457 -223992.3341 -214097.2555 86.1457 -74.2138 -32.7435 528990.7460 -74.2138 -32.7435 PRESSURE: 18640 -45.7024 27.9546 -63.217 39.1358 49.4386 93.6734 -100.66 93.9342 -69.6536 GPRESSURE: 18640 0.875817 4.93657 -46.0411 56.2873 96.7913 103.67 -98.1833 75.0508 -35.9843 PRESSAVG: 18640 11.1709 -13.2895 25.4042 22.9666 22.7245 115.379 -20.4841 92.4907 -22.8414 GPRESSAVG: 18640 11.3487 -10.7557 29.574 18.8616 21.4911 121.266 -22.6923 88.4681 -21.3188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18640 CPU: 55.2724, 0.00285633/step Wall: 55.2724, 0.00285633/step, 0.000444318 hours remaining, 205.746094 MB of memory in use. ENERGY: 18640 341.9806 1078.9183 1781.4813 52.2778 -258087.5701 30784.9511 86.5912 0.0000 9874.7366 -214086.6332 86.2385 -223961.3697 -214056.7004 86.6128 -21.9725 20.5609 529159.1096 3.6847 3.8403 PRESSURE: 18680 -32.746 13.2667 57.9578 -13.9694 18.8655 42.3567 19.3812 42.0066 72.5411 GPRESSURE: 18680 18.0395 -4.83683 27.4877 18.1789 58.0682 59.7065 -2.44263 20.5459 103.898 PRESSAVG: 18680 -25.6948 72.5219 -33.2076 55.9643 31.647 88.068 -71.7906 91.2555 -33.2147 GPRESSAVG: 18680 -29.6062 73.4569 -34.8478 57.2762 35.279 87.7807 -69.4634 87.5883 -33.3404 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18680 CPU: 55.3873, 0.0028736/step Wall: 55.3873, 0.0028736/step, 0.000415075 hours remaining, 205.746094 MB of memory in use. ENERGY: 18680 343.4098 1093.9731 1770.4366 52.9001 -258232.6791 30861.0653 79.5914 0.0000 9990.8109 -214040.4919 87.2522 -224031.3028 -214009.1283 86.8730 19.5536 60.0018 529280.9510 -9.0875 -9.2226 PRESSURE: 18720 121.176 17.6438 -98.8236 -42.2018 130.846 -14.4398 -94.6774 52.6755 -5.30018 GPRESSURE: 18720 191.879 -6.10818 -130.531 -32.8832 159.712 34.5231 -43.1884 12.3287 29.9323 PRESSAVG: 18720 5.1405 -15.301 -27.878 -59.8267 -35.0764 56.6617 -50.3031 93.6584 -1.81392 GPRESSAVG: 18720 5.60275 -18.2472 -24.94 -53.329 -34.7198 57.6494 -55.1181 94.799 -2.59902 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18720 CPU: 55.5005, 0.00282886/step Wall: 55.5005, 0.00282886/step, 0.000377181 hours remaining, 205.746094 MB of memory in use. ENERGY: 18720 358.7504 1073.9977 1779.2540 60.1655 -258185.0008 30910.8005 79.3103 0.0000 9917.9242 -214004.7982 86.6157 -223922.7223 -213973.9963 86.9589 82.2407 127.1744 528872.1156 -10.5833 -10.5720 PRESSURE: 18760 -19.3558 64.2925 -88.1849 -6.11934 -143.678 92.2893 -82.9677 146.232 -122.219 GPRESSURE: 18760 27.5284 3.00953 -102.622 20.9897 -107.891 102.491 -42.5447 94.5204 -76.0995 PRESSAVG: 18760 18.8493 -19.829 -52.6944 -84.7749 32.3806 -12.9759 -39.0877 49.6713 -56.3363 GPRESSAVG: 18760 21.3716 -20.6131 -52.6173 -86.0274 31.1231 -8.79547 -37.1051 46.322 -58.3286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18760 CPU: 55.6143, 0.00284556/step Wall: 55.6143, 0.00284556/step, 0.000347791 hours remaining, 205.746094 MB of memory in use. ENERGY: 18760 348.6211 1083.4124 1775.9679 50.3634 -257970.9347 30713.4072 83.6481 0.0000 9910.2597 -214005.2548 86.5488 -223915.5145 -213973.4333 86.8474 -95.0844 -52.1540 529091.2364 -1.7021 -1.9446 PRESSURE: 18800 -281.639 -21.8645 16.8884 -84.4845 -165.1 -32.0008 11.2332 -7.65831 -175.592 GPRESSURE: 18800 -260.96 -36.0045 15.5877 -57.2859 -102.636 1.64888 31.4376 -21.5063 -133.38 PRESSAVG: 18800 -76.4323 42.5987 -33.4103 -26.8904 58.5238 23.293 -36.1647 65.0224 31.0818 GPRESSAVG: 18800 -74.5528 44.3248 -33.9759 -27.9744 58.1275 22.7221 -37.1079 70.6341 29.9774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18800 CPU: 55.7282, 0.00284832/step Wall: 55.7282, 0.00284832/step, 0.00031648 hours remaining, 205.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18800 356.7055 1092.9968 1778.1359 49.4820 -257890.0920 30567.9249 81.1074 0.0000 9990.5240 -213973.2155 87.2497 -223963.7395 -213937.6344 86.8938 -207.4437 -165.6587 529261.8386 4.3911 4.5174 PRESSURE: 18840 -90.8124 63.905 0.986674 4.1098 -29.0047 65.0137 -23.2489 58.0009 -112.232 GPRESSURE: 18840 -56.0703 103.763 20.2063 -3.50121 16.7063 26.7672 -84.1581 64.0082 -59.7869 PRESSAVG: 18840 3.70263 50.8535 33.9096 -14.7616 8.64808 18.9179 11.6078 25.5655 -9.80015 GPRESSAVG: 18840 0.061981 54.0897 35.6123 -14.7903 7.16156 15.7223 10.8412 23.4506 -4.60232 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18840 CPU: 55.8421, 0.00284619/step Wall: 55.8421, 0.00284619/step, 0.000284619 hours remaining, 205.746094 MB of memory in use. ENERGY: 18840 355.0447 1091.1164 1769.8610 56.2166 -257975.8303 30686.2119 81.2050 0.0000 9984.5524 -213951.6223 87.1976 -223936.1747 -213923.3008 87.3316 -77.3498 -33.0503 528879.9413 0.8502 0.8737 PRESSURE: 18880 -30.6656 23.0402 -52.3788 12.4182 -57.5313 67.7844 -52.1738 24.1817 -15.7201 GPRESSURE: 18880 46.5482 50.7844 -31.0699 25.1072 -66.8458 89.0366 -53.2714 55.7559 43.1383 PRESSAVG: 18880 -39.8364 111.03 1.89066 77.2208 -13.4673 63.0178 2.60784 43.4301 80.42 GPRESSAVG: 18880 -41.2993 113.083 -2.56391 71.1176 -13.4378 62.3633 6.00655 48.2197 80.9431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18880 CPU: 55.9565, 0.00286046/step Wall: 55.9565, 0.00286046/step, 0.000254263 hours remaining, 205.746094 MB of memory in use. ENERGY: 18880 356.2630 1097.1914 1776.3058 56.1674 -258120.8077 30827.3503 80.2785 0.0000 10003.8893 -213923.3620 87.3665 -223927.2513 -213892.8692 87.4033 -34.6390 7.6136 528949.9752 9.0388 8.7353 PRESSURE: 18920 118.285 -95.5003 60.1432 -65.7075 101.484 45.3844 25.587 -32.7723 302.059 GPRESSURE: 18920 165.688 -124.457 71.5595 -76.6421 153.054 59.0324 -0.401595 -21.4415 327.07 PRESSAVG: 18920 21.1555 31.6945 2.12559 40.3861 -33.6271 109.463 -19.5725 45.8888 9.24938 GPRESSAVG: 18920 26.5813 25.3212 3.9828 42.7758 -35.8037 108.688 -22.724 43.8107 5.49796 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18920 CPU: 56.0699, 0.00283376/step Wall: 56.0699, 0.00283376/step, 0.000220404 hours remaining, 205.746094 MB of memory in use. ENERGY: 18920 348.4345 1092.6896 1771.8585 52.7548 -258341.3925 31044.8162 77.5706 0.0000 10047.2394 -213906.0289 87.7450 -223953.2683 -213872.6366 87.5053 173.9429 215.2706 528917.3504 -1.0741 -1.2415 PRESSURE: 18960 -50.5426 -96.2716 -57.6758 -46.4764 -21.9836 87.185 -121.049 68.2401 -113.649 GPRESSURE: 18960 -5.41654 -43.0333 -22.6045 -40.6399 -1.86986 108.945 -93.1416 42.0756 -46.4123 PRESSAVG: 18960 3.05741 -63.863 -21.1443 -18.7606 -108.312 83.0841 -67.2111 26.955 33.3236 GPRESSAVG: 18960 1.47337 -61.1994 -18.4189 -16.6899 -107.89 85.3029 -67.5099 24.4914 34.3339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18960 CPU: 56.1834, 0.00283888/step Wall: 56.1834, 0.00283888/step, 0.000189258 hours remaining, 205.746094 MB of memory in use. ENERGY: 18960 344.7585 1095.8622 1763.2795 54.0706 -258022.2871 30791.2670 76.1558 0.0000 9991.1049 -213905.7887 87.2548 -223896.8936 -213870.8547 87.4743 -62.0584 -17.8996 529480.9850 -23.9769 -24.0277 PRESSURE: 19000 27.8399 -56.0439 30.4378 -15.0552 -105.19 69.033 -21.2374 121.347 -87.5589 GPRESSURE: 19000 60.8902 -35.9817 18.3778 -29.3697 -48.4164 103.252 -19.9374 114.768 -52.1583 PRESSAVG: 19000 -11.4117 -64.8441 37.5482 -20.7411 13.4461 43.837 -24.8582 68.9246 18.8821 GPRESSAVG: 19000 -14.988 -67.4001 35.8884 -19.5081 14.122 39.8046 -20.6103 73.9457 20.8484 TIMING: 19000 CPU: 56.2991, 0.00289295/step Wall: 56.2991, 0.00289295/step, 0.000160719 hours remaining, 205.746094 MB of memory in use. ENERGY: 19000 360.2815 1090.4395 1777.2408 54.6062 -258078.8933 30833.7895 83.3496 0.0000 9956.8339 -213922.3524 86.9555 -223879.1863 -213889.5706 87.3910 -54.9696 -13.2282 529163.0045 6.9722 6.6608 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 -66.5504 21.0077 -16.844 33.9198 -67.6556 82.295 -7.74886 81.3922 -37.5556 GPRESSURE: 19040 -10.8758 60.072 -39.6019 23.4074 -28.9655 67.781 46.1009 94.3754 0.394021 PRESSAVG: 19040 20.0334 41.0681 41.2428 64.718 -36.8948 48.606 19.6924 89.2676 56.202 GPRESSAVG: 19040 18.4082 42.4783 42.0459 64.2214 -34.103 54.0575 18.2789 84.2088 54.4611 TIMING: 19040 CPU: 56.5103, 0.00527988/step Wall: 56.5103, 0.00527988/step, 0.000234661 hours remaining, 205.746094 MB of memory in use. ENERGY: 19040 351.1087 1081.6704 1768.4602 51.5522 -258074.3203 30791.6603 81.9141 0.0000 10020.1652 -213927.7891 87.5086 -223947.9543 -213896.2236 87.4017 -57.2539 -13.1491 529219.3213 13.1135 12.9221 PRESSURE: 19080 57.2747 7.86159 -48.0334 -0.388297 286.123 126.625 -22.1863 104.445 52.1146 GPRESSURE: 19080 102.017 49.2519 -109.822 -67.639 328.056 139.351 -20.9295 147.399 87.2223 PRESSAVG: 19080 -24.6185 -3.19918 -39.1713 0.364777 43.6508 44.1497 -19.4166 21.8504 -30.4272 GPRESSAVG: 19080 -20.8735 -0.488026 -42.0806 -0.499705 41.5972 40.34 -18.7783 25.2699 -32.7139 TIMING: 19080 CPU: 56.6244, 0.00285253/step Wall: 56.6244, 0.00285254/step, 9.50845e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 19080 358.0793 1060.2938 1768.3179 49.1439 -258304.7581 31005.5829 78.0658 0.0000 10064.8367 -213920.4379 87.8987 -223985.2746 -213888.4104 87.6061 131.8376 172.4317 528789.1439 -3.7983 -3.9967 PRESSURE: 19120 127.536 17.2651 -79.739 2.38839 107.041 27.5254 -25.0547 38.8514 159.868 GPRESSURE: 19120 148.176 62.3248 -36.4001 23.5594 180.004 -33.9089 -45.239 42.1056 199.229 PRESSAVG: 19120 -53.0698 48.0676 -71.6727 31.9707 123.822 85.004 -33.2313 77.2969 -80.4962 GPRESSAVG: 19120 -52.8622 45.5744 -72.4753 32.8335 123.896 91.016 -34.7016 73.6594 -80.0473 TIMING: 19120 CPU: 56.739, 0.00286428/step Wall: 56.739, 0.00286428/step, 6.36506e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 19120 349.2593 1067.8896 1786.0672 51.4983 -258240.4511 30955.8967 76.5814 0.0000 10018.9341 -213934.3245 87.4978 -223953.2586 -213901.2392 87.4271 131.4814 175.8029 529031.8940 -3.2481 -3.0044 PRESSURE: 19160 -70.7694 117.57 -136.169 98.0651 107.598 -28.113 -69.7726 4.0154 -171.17 GPRESSURE: 19160 -42.8432 76.0152 -123.319 81.6857 148.895 -4.22419 -55.6031 -41.5256 -113.008 PRESSAVG: 19160 -15.2118 32.0141 -151.731 13.7283 66.9866 21.1987 -81.9909 54.7442 -50.0645 GPRESSAVG: 19160 -15.1328 29.2631 -148.023 13.1999 68.0337 18.5802 -79.2703 53.3153 -50.6764 TIMING: 19160 CPU: 56.8538, 0.00287058/step Wall: 56.8538, 0.00287058/step, 3.18953e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 19160 350.0554 1065.2483 1779.8906 52.0984 -258036.0741 30730.9129 81.5789 0.0000 10038.7845 -213937.5051 87.6712 -223976.2896 -213904.0104 87.2192 -44.7805 -2.3186 529263.9726 0.5701 0.7415 PRESSURE: 19200 -91.1564 17.8919 -196.663 26.9924 10.6222 118.115 -131.675 127.052 -99.1561 GPRESSURE: 19200 -53.0449 63.3341 -194.476 5.82681 64.2372 100.908 -111.271 113.465 -66.025 PRESSAVG: 19200 -27.5 43.3822 -82.5714 41.129 42.5918 75.3138 -17.7119 88.2286 17.8778 GPRESSAVG: 19200 -30.3829 42.0518 -90.2222 39.6032 46.526 74.4179 -16.5132 86.0534 16.3274 TIMING: 19200 CPU: 56.9668, 0.00282448/step Wall: 56.9668, 0.00282448/step, 0 hours remaining, 205.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19200 345.4250 1081.1485 1785.6436 56.2388 -258060.0453 30796.4309 85.4298 0.0000 9997.0798 -213912.6490 87.3070 -223909.7288 -213879.8051 87.4795 -59.8968 -18.2776 529247.6434 10.9899 10.8235 TCL: Setting parameter langevintemp to 91 TCL: Setting parameter langevinpistontemp to 91 TCL: Running for 600 steps PRESSURE: 19200 -89.4485 17.7344 -197.552 26.8345 11.4257 116.717 -132.564 125.654 -101.043 GPRESSURE: 19200 -52.714 63.1433 -194.474 5.6357 64.2258 100.832 -111.269 113.39 -66.0444 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 345.4250 1081.1485 1785.6436 56.2388 -258060.0450 30796.4308 85.4298 0.0000 9996.7762 -213912.9525 87.3043 -223909.7286 -213881.9894 87.3043 -59.6885 -18.1776 529247.6434 -59.6885 -18.1776 PRESSURE: 19240 -81.0511 66.4309 -28.1149 102.129 27.5319 226.858 22.3889 205.8 96.9602 GPRESSURE: 19240 -40.245 24.788 -11.5756 98.0446 36.5903 220.623 21.2237 194.127 167.197 PRESSAVG: 19240 -67.4167 -17.5836 -57.4516 3.18186 86.6323 144.136 -5.60862 130.496 9.29731 GPRESSAVG: 19240 -65.5407 -12.9188 -49.7184 4.01607 82.4462 141.107 -9.395 136.191 12.7505 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19240 CPU: 57.0875, 0.00284778/step Wall: 57.0875, 0.00284778/step, 0.000442988 hours remaining, 205.746094 MB of memory in use. ENERGY: 19240 363.6603 1095.7748 1773.4805 53.3454 -258172.6102 30896.7653 86.8932 0.0000 10027.6807 -213875.0100 87.5742 -223902.6907 -213842.1733 87.2973 14.4803 54.5140 529015.6755 9.5043 9.8853 PRESSURE: 19280 -49.3368 27.4385 -91.9364 71.8588 17.6284 142.456 -69.5539 145.856 55.1367 GPRESSURE: 19280 1.93636 97.2123 -81.4988 36.5274 56.2682 164.49 -61.0908 99.0694 95.3039 PRESSAVG: 19280 -6.78313 16.4864 -69.9621 54.0508 -28.493 107.399 -31.513 104.499 48.6432 GPRESSAVG: 19280 -6.29084 16.7278 -72.775 50.4218 -27.066 113.956 -31.5004 102.678 46.6576 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19280 CPU: 57.2012, 0.00284184/step Wall: 57.2012, 0.00284184/step, 0.000410489 hours remaining, 205.746094 MB of memory in use. ENERGY: 19280 369.6261 1067.2602 1782.8062 55.4133 -258159.4170 30891.3990 88.2576 0.0000 10048.9466 -213855.7080 87.7599 -223904.6546 -213827.3942 87.7715 7.8094 51.1695 528873.0505 4.4557 4.4336 PRESSURE: 19320 1.88647 56.2389 -48.6328 97.408 102.885 -85.5959 -1.35754 -82.3852 132.158 GPRESSURE: 19320 52.5714 18.2176 -45.8045 98.8912 144.068 -121.987 -16.3295 -117.196 158.575 PRESSAVG: 19320 -64.1334 47.764 14.0372 94.7179 30.1656 41.1881 48.6407 38.9027 46.7856 GPRESSAVG: 19320 -66.7162 46.3115 15.8456 99.2713 31.2641 36.015 48.1808 41.7082 47.3202 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19320 CPU: 57.3154, 0.00285499/step Wall: 57.3154, 0.00285499/step, 0.000380665 hours remaining, 205.746094 MB of memory in use. ENERGY: 19320 362.5684 1081.5504 1788.0151 59.0873 -258187.4646 30902.2953 83.1805 0.0000 10064.9052 -213845.8624 87.8993 -223910.7676 -213813.3924 87.9379 78.9765 118.4047 528941.4436 4.2726 3.9561 PRESSURE: 19360 -46.9423 12.3366 83.3426 -25.7987 69.0744 81.7477 147.78 -0.685029 164.002 GPRESSURE: 19360 6.17567 1.04341 67.9955 -3.95359 93.1149 72.1715 160.757 22.9425 215.785 PRESSAVG: 19360 -119.939 42.0413 -52.8576 46.2333 -0.09174 15.1214 6.88422 -22.9231 84.2007 GPRESSAVG: 19360 -116.625 37.8911 -58.8663 47.4228 -0.755432 14.2855 9.94803 -24.4432 82.4505 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19360 CPU: 57.4293, 0.00284767/step Wall: 57.4293, 0.00284767/step, 0.000348049 hours remaining, 205.746094 MB of memory in use. ENERGY: 19360 353.5622 1080.9017 1790.0602 53.7875 -258095.0147 30840.8368 83.4865 0.0000 10054.5515 -213837.8284 87.8089 -223892.3799 -213804.9444 87.8888 62.0446 105.0252 528932.9586 -11.9435 -11.6431 PRESSURE: 19400 -203.962 58.7207 -105.091 -1.33802 -62.2286 1.79903 -93.9487 -82.0117 -137.617 GPRESSURE: 19400 -159.908 94.6484 -97.0386 -16.2085 -3.28701 -36.7675 -94.9275 -57.9393 -116.241 PRESSAVG: 19400 3.30753 94.4247 -23.4403 36.3771 22.7936 79.787 14.1098 -7.53057 -5.04555 GPRESSAVG: 19400 1.38771 102.323 -19.0809 35.1925 21.4011 82.5786 13.2076 -9.56508 -2.39657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19400 CPU: 57.5427, 0.00283524/step Wall: 57.5427, 0.00283524/step, 0.000315026 hours remaining, 205.746094 MB of memory in use. ENERGY: 19400 346.8645 1105.4654 1787.4190 51.9657 -257822.2707 30559.2638 82.3041 0.0000 10052.0175 -213836.9707 87.7868 -223888.9882 -213805.7783 88.0292 -134.6027 -93.1451 529385.1077 7.0185 6.7974 PRESSURE: 19440 -177.156 24.2489 -64.3818 -24.8193 -43.7392 138.953 -85.6518 41.586 31.1918 GPRESSURE: 19440 -165.245 24.0265 -37.2926 -22.0858 9.93752 150.996 -80.3518 21.11 97.9351 PRESSAVG: 19440 9.79812 85.598 -22.7564 23.0736 -11.3515 69.6212 -34.2393 -35.2415 4.62287 GPRESSAVG: 19440 10.3263 77.7632 -19.4486 24.2204 -11.5833 65.5604 -38.423 -41.2556 4.71041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19440 CPU: 57.6568, 0.0028515/step Wall: 57.6568, 0.0028515/step, 0.00028515 hours remaining, 205.746094 MB of memory in use. ENERGY: 19440 358.5962 1081.8715 1776.7501 53.0408 -258160.4190 30855.5014 81.6468 0.0000 10137.2622 -213815.7501 88.5312 -223953.0123 -213784.5252 87.8535 -63.2344 -19.1241 528842.3595 1.0232 1.1511 PRESSURE: 19480 -8.52113 26.4111 24.2695 17.0452 51.2357 40.1177 -33.278 -48.2966 -178.852 GPRESSURE: 19480 40.8711 -26.8177 35.7684 57.3982 42.3412 74.6147 -51.0544 -79.3202 -99.3186 PRESSAVG: 19480 -24.0131 15.2878 -54.9658 -11.4672 17.0661 41.041 -87.8753 -47.4706 17.7172 GPRESSAVG: 19480 -24.393 20.1895 -54.2622 -16.7338 15.841 40.7716 -88.5515 -41.4453 19.5037 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19480 CPU: 57.7711, 0.00285707/step Wall: 57.7711, 0.00285707/step, 0.000253961 hours remaining, 205.746094 MB of memory in use. ENERGY: 19480 346.5962 1095.1006 1768.4412 52.3849 -258036.5849 30780.8139 82.5434 0.0000 10102.9592 -213807.7455 88.2317 -223910.7047 -213773.8117 87.9941 -45.3792 -5.3688 528720.5274 3.5901 3.6505 PRESSURE: 19520 -134.046 3.17546 42.566 17.2887 -42.9646 39.246 -14.3091 42.3361 -46.3819 GPRESSURE: 19520 -94.1212 19.9724 59.3369 49.3287 -3.7708 24.6452 0.791394 35.8542 2.57475 PRESSAVG: 19520 -28.0059 4.93304 65.3247 11.4518 18.7665 57.1972 -1.98441 3.85286 2.84702 GPRESSAVG: 19520 -26.1817 -2.4499 58.9544 16.0551 19.2561 60.3287 -0.566208 1.42087 1.0391 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19520 CPU: 57.8848, 0.00284235/step Wall: 57.8848, 0.00284234/step, 0.000221071 hours remaining, 205.746094 MB of memory in use. ENERGY: 19520 362.2477 1071.4006 1776.6405 49.8088 -258062.5617 30832.4599 75.8813 0.0000 10113.2497 -213780.8732 88.3215 -223894.1229 -213747.8902 87.8788 -74.4642 -31.7724 529012.8373 -2.1308 -1.9622 PRESSURE: 19560 -73.8945 29.1969 8.43952 27.2852 -36.9352 -25.2637 -29.4107 73.5664 -99.6949 GPRESSURE: 19560 -29.7467 49.405 12.0232 19.514 0.58824 38.3971 -57.707 62.2255 -52.3767 PRESSAVG: 19560 35.7089 31.3699 38.7019 34.7912 21.2724 -45.9328 -2.84859 13.3886 -50.1877 GPRESSAVG: 19560 34.7942 42.8827 45.548 31.7707 22.2864 -46.929 -3.22217 18.2998 -50.5969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19560 CPU: 57.9986, 0.00284614/step Wall: 57.9986, 0.00284614/step, 0.000189743 hours remaining, 205.746094 MB of memory in use. ENERGY: 19560 372.7842 1078.1060 1776.3289 52.4278 -258046.0923 30810.9795 78.8510 0.0000 10113.8183 -213762.7966 88.3265 -223876.6149 -213731.5662 88.2626 -70.1749 -27.1784 529201.8083 2.2646 2.1613 PRESSURE: 19600 -174.206 3.58212 149.547 6.95361 -108.029 -47.0248 89.6982 27.0831 -113.63 GPRESSURE: 19600 -149.096 -34.3043 167.738 17.4001 -66.4486 -60.7998 109.164 45.2841 -50.0384 PRESSAVG: 19600 -1.44168 -12.2266 110.994 -9.22201 -28.1607 -41.9981 59.0818 53.1309 19.7519 GPRESSAVG: 19600 0.909871 -17.9417 110.192 -5.94411 -30.382 -42.3841 52.0418 50.7636 19.6615 TIMING: 19600 CPU: 58.1135, 0.00287347/step Wall: 58.1135, 0.00287347/step, 0.000159637 hours remaining, 205.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19600 349.7661 1075.1446 1779.3764 52.7912 -257890.6622 30661.9836 79.9673 0.0000 10133.4708 -213758.1622 88.4981 -223891.6330 -213726.7773 88.2189 -131.9547 -88.5278 529789.2473 -3.2835 -3.2702 PRESSURE: 19640 4.70981 5.25039 -61.5194 7.26155 -228.646 -1.66837 -123.736 17.251 -2.15309 GPRESSURE: 19640 29.2892 -12.2856 -70.4676 45.3119 -171.321 -4.99137 -117.88 -18.3777 41.8988 PRESSAVG: 19640 2.80126 30.9563 30.6368 37.8062 -41.6463 -45.1104 -30.6226 -3.03105 54.462 GPRESSAVG: 19640 0.0489938 31.5684 30.7435 36.8585 -42.4888 -44.6786 -25.0345 -0.821256 57.9349 TIMING: 19640 CPU: 58.2273, 0.00284464/step Wall: 58.2273, 0.00284464/step, 0.000126428 hours remaining, 205.746094 MB of memory in use. ENERGY: 19640 354.2798 1111.4582 1774.7971 60.0570 -258138.4182 30856.8083 78.8978 0.0000 10135.1294 -213766.9907 88.5126 -223902.1201 -213735.4469 88.2972 -75.3630 -33.3778 529329.1755 5.2056 5.1650 PRESSURE: 19680 -297.171 22.5642 41.8689 -3.06046 -74.8502 59.2227 27.7638 27.3018 48.8389 GPRESSURE: 19680 -237.792 49.6565 -18.3377 -10.3552 -25.9232 66.8778 77.7274 21.0332 72.9089 PRESSAVG: 19680 -56.7462 40.8082 29.0546 25.5047 6.62121 -0.99075 -11.4284 -11.0246 57.5088 GPRESSAVG: 19680 -56.7735 41.3173 24.3563 24.3083 10.6628 -0.174725 -7.66748 -10.4398 53.6909 TIMING: 19680 CPU: 58.3406, 0.00283105/step Wall: 58.3406, 0.00283105/step, 9.43684e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 19680 362.6208 1098.1108 1773.4354 50.6386 -258043.1457 30756.2153 77.3535 0.0000 10158.9461 -213765.8253 88.7206 -223924.7714 -213734.6796 88.5072 -107.7274 -63.6021 529366.6429 2.4613 2.5267 PRESSURE: 19720 108.902 67.4405 36.5851 20.7694 -45.6481 37.7709 37.3643 -26.3511 74.451 GPRESSURE: 19720 128.891 81.2444 -22.1329 -16.9802 -9.26147 -6.94456 75.2318 19.9653 142.693 PRESSAVG: 19720 -83.8011 12.1577 -69.085 -25.8988 -66.1794 85.7121 -71.0618 34.6121 147.126 GPRESSAVG: 19720 -84.9933 10.7396 -73.0466 -26.6078 -68.1463 84.6713 -68.8636 32.3637 150.618 TIMING: 19720 CPU: 58.4545, 0.00284809/step Wall: 58.4545, 0.00284809/step, 6.32909e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 19720 352.3109 1112.2125 1771.9454 56.8172 -258160.7469 30889.5209 80.0798 0.0000 10141.5431 -213756.3170 88.5686 -223897.8602 -213726.2064 88.6875 45.9018 87.4408 528771.6149 -0.9516 -0.8405 PRESSURE: 19760 -232.78 106.548 -210.594 89.1799 82.419 -28.5547 -175.176 -70.2228 -167.461 GPRESSURE: 19760 -184.367 139.266 -232.821 71.9324 166.422 -48.6053 -180.425 -63.4622 -167.797 PRESSAVG: 19760 -45.7899 67.9948 -7.62437 38.2301 90.8854 62.5159 14.3925 3.38622 -39.4062 GPRESSAVG: 19760 -45.776 74.017 0.257737 37.7399 91.7557 60.5096 11.3998 6.08495 -40.3952 TIMING: 19760 CPU: 58.5688, 0.00285898/step Wall: 58.5688, 0.00285898/step, 3.17664e-05 hours remaining, 205.746094 MB of memory in use. ENERGY: 19760 351.2730 1094.7928 1770.7502 49.5150 -257956.1242 30717.8905 86.0663 0.0000 10139.1877 -213746.6487 88.5480 -223885.8364 -213712.9971 88.4840 -105.9405 -61.9142 529095.3436 1.8964 1.8615 PRESSURE: 19800 -19.3524 55.2849 38.5737 51.0189 214.846 91.6501 52.935 26.4517 -187.014 GPRESSURE: 19800 38.3422 76.6423 52.7491 23.4209 246.075 76.7205 94.3629 59.0033 -145.153 PRESSAVG: 19800 19.4196 68.4106 -63.8147 63.5029 94.6807 43.2892 -41.4573 -10.0818 -105.194 GPRESSAVG: 19800 21.6966 69.0884 -68.8843 64.1626 94.941 46.7866 -38.4273 -15.5092 -107.54 TIMING: 19800 CPU: 58.6824, 0.00283974/step Wall: 58.6824, 0.00283974/step, 0 hours remaining, 205.746094 MB of memory in use. ENERGY: 19800 366.0636 1080.3156 1772.2094 54.1897 -258147.4382 30923.9583 86.7979 0.0000 10136.2331 -213727.6706 88.5222 -223863.9037 -213694.4127 88.3845 2.8266 46.4211 528754.3363 2.9687 3.0324 TCL: Setting parameter langevintemp to 92 TCL: Setting parameter langevinpistontemp to 92 TCL: Running for 600 steps PRESSURE: 19800 -18.0619 57.2763 38.3209 53.01 215.87 90.5363 52.6824 25.3375 -187.746 GPRESSURE: 19800 38.4953 76.5842 52.6161 23.3625 246.037 76.5674 94.2301 58.8499 -145.203 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 19800 366.0636 1080.3156 1772.2094 54.1897 -258147.4385 30923.9583 86.7979 0.0000 10135.9265 -213727.9776 88.5196 -223863.9041 -213694.9640 88.5196 3.3541 46.4430 528754.3363 3.3541 46.4430 PRESSURE: 19840 63.7953 58.3775 -66.8416 40.2895 113.079 48.8695 -34.4673 -26.679 -47.2513 GPRESSURE: 19840 98.1273 -5.17315 -51.2593 88.5512 178.644 16.9004 7.14582 8.02595 -16.7937 PRESSAVG: 19840 -2.51519 39.6763 -45.8718 25.0964 129.367 80.9403 -16.02 12.8716 -123.972 GPRESSAVG: 19840 -2.56383 34.0562 -43.597 30.5496 131.754 79.5912 -20.9453 14.7101 -126.515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19840 CPU: 58.8038, 0.00286927/step Wall: 58.8038, 0.00286927/step, 0.000446332 hours remaining, 205.746094 MB of memory in use. ENERGY: 19840 368.7824 1069.3238 1785.9424 52.4358 -258156.1923 30923.5855 86.6453 0.0000 10136.5239 -213732.9532 88.5248 -223869.4771 -213700.5778 88.8151 43.2075 86.6593 528630.5706 0.9600 0.8916 PRESSURE: 19880 75.1212 135.338 -96.78 102.498 149.727 90.9943 -45.6694 11.7713 -59.2708 GPRESSURE: 19880 114.748 115.064 -72.2849 94.8874 180.073 112.682 -62.9865 43.4961 -1.01054 PRESSAVG: 19880 67.4568 98.5867 -27.622 72.0967 149.877 69.3438 8.61188 -7.95232 -213.103 GPRESSAVG: 19880 68.2099 98.0028 -27.9983 71.3757 147.265 67.1996 15.3924 -3.66364 -210.212 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19880 CPU: 58.9192, 0.00288414/step Wall: 58.9192, 0.00288414/step, 0.000416597 hours remaining, 205.746094 MB of memory in use. ENERGY: 19880 361.7390 1088.2712 1784.3751 56.5644 -258181.5726 30945.9639 85.3549 0.0000 10142.3658 -213716.9383 88.5758 -223859.3041 -213682.2707 88.5400 55.1924 97.9365 528651.5411 1.4101 1.7542 PRESSURE: 19920 -169.513 75.0904 -18.0205 43.5852 -124.618 42.83 -8.62094 -46.2361 -87.6945 GPRESSURE: 19920 -140.781 53.4668 -64.5979 45.1812 -72.6089 73.9248 44.8994 -74.8384 -41.9779 PRESSAVG: 19920 -48.8333 69.6525 -92.2158 33.962 51.5651 90.9693 -60.3198 1.54951 -0.0649149 GPRESSAVG: 19920 -48.9352 69.4165 -93.7611 37.359 50.7013 92.8163 -66.674 -0.706193 0.625167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19920 CPU: 59.0328, 0.0028408/step Wall: 59.0328, 0.0028408/step, 0.000378774 hours remaining, 205.746094 MB of memory in use. ENERGY: 19920 365.1107 1093.4940 1790.6015 49.5998 -257878.4241 30670.1821 78.2327 0.0000 10134.5362 -213696.6671 88.5074 -223831.2033 -213662.3977 88.7167 -127.2751 -85.1226 529154.4332 0.8890 0.7971 PRESSURE: 19960 -200.533 80.5495 -83.1341 78.802 20.2352 96.2358 -119.363 38.2514 -222.322 GPRESSURE: 19960 -176.458 72.3773 -56.3459 77.2904 46.4707 163.454 -144.669 5.63324 -151.839 PRESSAVG: 19960 -112.007 68.8778 -35.9328 55.3492 60.0676 84.1383 -54.7253 12.8478 75.1428 GPRESSAVG: 19960 -111.782 71.8363 -36.1977 40.7357 59.81 88.8432 -52.4287 7.11824 75.2904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19960 CPU: 59.1468, 0.00285122/step Wall: 59.1468, 0.00285122/step, 0.000348482 hours remaining, 205.746094 MB of memory in use. ENERGY: 19960 366.3307 1089.5685 1786.4144 51.4818 -257813.1552 30599.7491 78.7598 0.0000 10175.7280 -213665.1229 88.8672 -223840.8509 -213631.4507 88.6886 -134.2067 -93.9421 529426.4755 7.7344 7.7728 PRESSURE: 20000 -71.368 63.7012 -34.2672 93.0136 -26.0375 5.99821 -41.1297 16.2891 27.419 GPRESSURE: 20000 -17.398 77.9 18.2344 76.9653 36.0284 -17.3089 -50.7198 14.0545 41.6794 PRESSAVG: 20000 -50.574 19.866 -10.902 30.5 10.4099 61.6803 -30.5939 47.6872 71.9973 GPRESSAVG: 20000 -51.7594 15.6562 -4.4351 36.0399 9.36941 59.4526 -32.6602 52.3201 73.5118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20000 CPU: 59.2613, 0.00286221/step Wall: 59.2613, 0.00286222/step, 0.000318024 hours remaining, 205.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 357.9877 1080.2505 1795.0181 52.2981 -257897.0588 30686.9703 75.9610 0.0000 10180.5180 -213668.0552 88.9090 -223848.5731 -213637.7965 88.8916 -23.3288 20.1032 528986.5059 10.6110 10.3739 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 17.574 -116.602 -15.0781 -49.7917 64.3564 -37.4869 -16.6392 -26.0436 -58.0291 GPRESSURE: 20040 84.6282 -129.462 -52.7587 -24.0067 104.949 -28.1192 -3.38114 -21.5336 -34.0958 PRESSAVG: 20040 -37.6327 -24.8373 -76.2199 27.5253 30.2075 -20.564 -72.0066 -4.01305 -52.316 GPRESSAVG: 20040 -36.7464 -22.3619 -79.5913 30.5352 33.3114 -18.5543 -69.308 -3.4811 -55.8091 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20040 CPU: 59.3909, 0.00323982/step Wall: 59.3909, 0.00323982/step, 0.000323982 hours remaining, 205.871094 MB of memory in use. ENERGY: 20040 363.9952 1103.5508 1790.6211 50.9723 -258074.5429 30769.4099 75.3676 0.0000 10224.1959 -213696.4301 89.2904 -223920.6260 -213664.0597 89.1405 7.9671 51.8271 528801.1472 -19.9137 -19.7480 PRESSURE: 20080 -12.5145 50.0645 -92.8684 114.603 -56.8868 126.713 -83.9247 161.746 56.5658 GPRESSURE: 20080 6.60078 -20.2295 -93.4368 146.736 -9.82433 93.3085 -65.5794 157.739 116.595 PRESSAVG: 20080 -53.435 -64.5396 -43.1444 3.21131 38.888 -19.5419 -43.4193 3.8775 36.2756 GPRESSAVG: 20080 -53.2461 -72.2555 -44.4155 7.80551 35.787 -25.5199 -42.3062 6.2466 38.561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20080 CPU: 59.5054, 0.00286137/step Wall: 59.5054, 0.00286138/step, 0.000254345 hours remaining, 205.871094 MB of memory in use. ENERGY: 20080 357.6754 1087.6711 1787.3345 54.9281 -258086.3796 30833.2054 75.5596 0.0000 10193.6964 -213696.3091 89.0241 -223890.0056 -213664.4516 88.8741 -4.2785 37.7906 528777.2569 7.2429 7.0340 PRESSURE: 20120 -169.669 89.1325 -119.639 103.049 -142.382 -69.8936 -36.9175 -38.2014 -251.233 GPRESSURE: 20120 -144.02 68.3936 -141.955 150.334 -157.513 -77.7985 -30.1206 -28.5572 -142.374 PRESSAVG: 20120 -12.4917 9.97382 -148.404 47.0786 12.0266 -11.1385 -99.5921 20.6941 -31.5698 GPRESSAVG: 20120 -13.5438 16.7058 -149.767 46.7556 14.434 -12.0502 -107.364 23.7236 -32.7445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20120 CPU: 59.6189, 0.00283826/step Wall: 59.6189, 0.00283826/step, 0.000220754 hours remaining, 205.871094 MB of memory in use. ENERGY: 20120 362.3208 1091.0946 1784.6362 51.7593 -257808.2934 30567.9101 82.4539 0.0000 10174.8535 -213693.2649 88.8595 -223868.1184 -213660.7790 88.8145 -187.7616 -147.9691 529210.2090 -10.6783 -10.6181 PRESSURE: 20160 -216.777 -38.3051 -99.3906 -41.7223 -51.1347 58.7746 -50.0323 35.1476 -48.0059 GPRESSURE: 20160 -166.04 -3.3834 -18.9742 -42.9065 -20.2936 75.0036 -76.2198 24.5011 -1.45949 PRESSAVG: 20160 8.11434 81.7111 -147.688 84.8806 16.1312 60.27 -68.7574 65.2215 44.8709 GPRESSAVG: 20160 10.9976 85.8129 -147.207 80.599 11.0702 67.2291 -66.6974 55.5268 46.831 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20160 CPU: 59.7324, 0.00283746/step Wall: 59.7324, 0.00283746/step, 0.000189164 hours remaining, 205.871094 MB of memory in use. ENERGY: 20160 359.6503 1082.5618 1785.3947 57.4109 -257918.8526 30722.2206 81.7213 0.0000 10161.1459 -213668.7471 88.7398 -223829.8929 -213635.3134 88.8102 -105.3059 -62.5976 529217.3896 23.0388 22.9663 PRESSURE: 20200 65.9245 109.4 23.2466 94.1337 155.858 31.6971 -13.984 -4.39505 -42.7317 GPRESSURE: 20200 111.289 152.074 32.0425 36.3231 195.746 26.8082 9.05065 12.0281 0.386861 PRESSAVG: 20200 -85.1448 8.64402 -23.78 -4.39278 92.9858 -53.1505 -16.6822 -84.7441 20.0472 GPRESSAVG: 20200 -85.2027 9.14622 -19.7163 -7.6935 95.2595 -55.8298 -14.4859 -81.7486 18.0896 TIMING: 20200 CPU: 59.8456, 0.002829/step Wall: 59.8456, 0.002829/step, 0.000157167 hours remaining, 205.871094 MB of memory in use. ENERGY: 20200 345.3941 1087.7722 1781.5397 55.1763 -258111.3856 30930.3007 77.2049 0.0000 10201.2473 -213632.7504 89.0900 -223833.9976 -213598.8105 89.0588 59.6836 102.4739 528907.4648 9.2961 9.3822 PRESSURE: 20240 48.09 -52.276 125.636 -58.2528 -15.5107 54.5929 40.9029 75.57 72.4117 GPRESSURE: 20240 76.8811 -59.7899 89.5136 -69.3139 30.6901 76.191 44.1548 76.8936 119.871 PRESSAVG: 20240 16.9233 27.6276 2.2046 14.4444 48.2936 37.548 -65.9692 25.4806 -57.0422 GPRESSAVG: 20240 14.0342 25.9394 3.61618 11.8282 48.6998 36.7711 -68.4144 23.4719 -55.4209 TIMING: 20240 CPU: 59.9585, 0.00282189/step Wall: 59.9584, 0.00282189/step, 0.000125417 hours remaining, 205.871094 MB of memory in use. ENERGY: 20240 345.9104 1111.6898 1770.3544 53.0785 -258014.3841 30788.0476 76.7155 0.0000 10247.1592 -213621.4288 89.4910 -223868.5880 -213589.5055 89.1457 34.9970 75.8141 528651.0936 2.7249 2.4377 LDB: ============= START OF LOAD BALANCING ============== 63.7061 LDB: ============== END OF LOAD BALANCING =============== 63.7063 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63.7078 PRESSURE: 20280 -41.8442 72.2052 -111.089 34.4633 119.707 -32.0456 -127.593 2.43201 -99.2682 GPRESSURE: 20280 14.213 52.0484 -192.63 65.1255 154.239 -9.54813 -79.7294 27.1453 -67.2906 PRESSAVG: 20280 -24.1774 104.757 16.3005 83.0936 53.8965 18.5921 -36.1789 50.2564 -20.3125 GPRESSAVG: 20280 -21.4396 100.144 18.9066 88.9097 51.4832 20.4554 -35.7768 58.3363 -20.9628 TIMING: 20280 CPU: 60.0764, 0.00294963/step Wall: 60.0764, 0.00294963/step, 9.83209e-05 hours remaining, 206.898438 MB of memory in use. ENERGY: 20280 357.1543 1084.4912 1774.7379 55.0889 -258021.3828 30830.3624 79.1917 0.0000 10230.2305 -213610.1258 89.3431 -223840.3564 -213576.6526 89.1571 -7.1350 33.7205 528610.5330 3.1355 3.0270 PRESSURE: 20320 -84.3462 80.865 36.2071 41.9202 -30.336 -35.5822 24.2233 -23.1714 -131.222 GPRESSURE: 20320 -91.4192 61.3696 97.5237 46.0349 56.2231 -6.30918 -38.2248 28.034 -84.8538 PRESSAVG: 20320 11.6587 34.1602 14.7856 -10.9031 14.2871 53.7679 4.9713 77.044 -11.7691 GPRESSAVG: 20320 9.3786 35.0282 6.0743 -12.4826 17.6676 49.8946 6.06356 79.2894 -12.0163 TIMING: 20320 CPU: 60.1902, 0.00284505/step Wall: 60.1902, 0.00284505/step, 6.32233e-05 hours remaining, 206.898438 MB of memory in use. ENERGY: 20320 365.0706 1098.0546 1777.2309 52.7402 -257772.9633 30628.2748 80.0839 0.0000 10175.8994 -213595.6088 88.8687 -223771.5082 -213564.1386 89.1143 -81.9681 -40.0166 529122.2096 4.7256 5.0099 PRESSURE: 20360 -83.1661 2.84091 -114.243 -27.5962 72.1422 29.0966 -147.765 74.9931 -10.6879 GPRESSURE: 20360 -42.8478 7.34201 -102.945 5.05143 114.639 81.2791 -128.282 51.6535 40.8276 PRESSAVG: 20360 -64.6798 27.9223 -89.7778 -6.49993 70.1478 68.4092 -108.208 95.0671 -46.1788 GPRESSAVG: 20360 -64.6526 29.2264 -93.9728 -4.62787 71.0124 67.6751 -110.266 90.3834 -46.1878 TIMING: 20360 CPU: 60.304, 0.00284523/step Wall: 60.304, 0.00284523/step, 3.16137e-05 hours remaining, 206.898438 MB of memory in use. ENERGY: 20360 355.8657 1118.9416 1775.8022 53.3586 -257976.8705 30769.8350 82.5486 0.0000 10207.2012 -213613.3176 89.1420 -223820.5188 -213578.3050 89.1310 -7.2373 37.5395 528856.3067 -13.5703 -13.2760 LDB: ============= START OF LOAD BALANCING ============== 63.9939 LDB: Largest compute 4827 load 0.028648 is 25.1% of average load 0.114003 LDB: Average compute 0.001695 is 1.5% of average load 0.114003 LDB: TIME 63.9962 LOAD: AVG 0.114003 MAX 0.161536 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.898 MB LDB: TIME 63.9965 LOAD: AVG 0.114003 MAX 0.161536 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.898 MB LDB: TIME 63.9966 LOAD: AVG 0.114003 MAX 0.161536 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 63.9985 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64.0026 PRESSURE: 20400 51.6308 19.9551 37.2925 30.5726 67.4045 61.435 -46.2001 83.6483 -162.371 GPRESSURE: 20400 107.428 -3.16974 8.52468 42.8066 92.3151 81.7738 -46.1888 37.1215 -116.051 PRESSAVG: 20400 40.1043 26.0265 8.57257 17.4671 44.9196 11.2493 -51.6918 48.3863 -50.38 GPRESSAVG: 20400 38.5302 23.5261 12.9207 19.9433 43.9366 15.4847 -48.1371 44.0211 -47.727 TIMING: 20400 CPU: 60.4274, 0.00308444/step Wall: 60.4274, 0.00308444/step, 0 hours remaining, 203.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20400 360.4824 1091.4616 1795.8569 58.4281 -258020.9329 30770.0688 80.8167 0.0000 10270.3564 -213593.4619 89.6936 -223863.8183 -213559.2917 89.3824 -14.4451 27.8970 529110.7048 11.5480 11.5799 TCL: Setting parameter langevintemp to 93 TCL: Setting parameter langevinpistontemp to 93 TCL: Running for 600 steps PRESSURE: 20400 49.6718 19.6849 35.9083 30.3025 66.9414 62.1954 -47.5841 84.4088 -161.962 GPRESSURE: 20400 107.429 -3.08491 8.76765 42.8916 92.2894 81.9142 -45.9456 37.2621 -115.842 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 360.4824 1091.4616 1795.8569 58.4281 -258020.9332 30770.0689 80.8167 0.0000 10270.0418 -213593.7767 89.6908 -223863.8186 -213560.8718 89.6908 -15.1164 27.9587 529110.7048 -15.1164 27.9587 PRESSURE: 20440 -68.4928 62.1654 -25.986 99.3853 -3.42112 26.5037 -94.9155 17.0464 171.659 GPRESSURE: 20440 -4.11096 107.59 11.3918 73.0818 50.5582 33.384 -71.9173 26.1417 180.171 PRESSAVG: 20440 2.16955 53.337 -11.8546 82.1628 70.5624 -23.9172 -95.3674 -13.3128 -68.1135 GPRESSAVG: 20440 3.26896 58.4825 -6.09355 77.5768 70.6956 -21.5107 -94.4023 -10.1937 -69.2064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20440 CPU: 60.5471, 0.00282699/step Wall: 60.5471, 0.00282699/step, 0.000439753 hours remaining, 203.933594 MB of memory in use. ENERGY: 20440 366.4949 1076.5521 1786.0184 51.4069 -258105.8294 30926.6654 76.3136 0.0000 10228.6309 -213593.7473 89.3292 -223822.3782 -213561.1626 89.5501 33.2484 75.5395 529173.8605 1.5395 1.5861 PRESSURE: 20480 -87.329 89.8518 -41.508 123.611 95.1667 -91.162 -48.0474 -68.2615 -76.3834 GPRESSURE: 20480 -47.2226 89.3438 -22.3793 116.873 100.538 -122.081 -8.36279 -53.624 1.11384 PRESSAVG: 20480 -48.4217 63.7464 17.9392 95.9284 -0.129773 72.6256 -18.9004 66.7545 39.5649 GPRESSAVG: 20480 -47.0731 61.999 11.6931 96.9201 -1.46571 72.4367 -17.0773 66.7332 39.995 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20480 CPU: 60.6608, 0.00284367/step Wall: 60.6608, 0.00284367/step, 0.000410752 hours remaining, 203.933594 MB of memory in use. ENERGY: 20480 372.7527 1088.0796 1789.7597 53.2819 -258028.4901 30859.3527 76.8643 0.0000 10215.4258 -213572.9733 89.2139 -223788.3992 -213542.3468 89.5050 -22.8486 18.1429 529035.3355 -2.9955 -2.8479 PRESSURE: 20520 -39.0294 58.3851 29.5969 78.8425 40.0413 45.1043 61.7891 86.5532 -135.464 GPRESSURE: 20520 -11.288 67.9954 69.1265 71.7202 113.475 134.048 30.4994 73.8984 -110.764 PRESSAVG: 20520 -54.4997 92.5813 -60.0573 116.061 30.0768 -44.5081 -51.2604 -5.10832 -8.37642 GPRESSAVG: 20520 -56.5627 91.1157 -54.6112 117.412 33.5404 -46.5713 -55.6225 -7.01235 -9.9478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20520 CPU: 60.7742, 0.00283408/step Wall: 60.7742, 0.00283408/step, 0.000377877 hours remaining, 203.933594 MB of memory in use. ENERGY: 20520 367.8851 1117.1842 1787.2648 56.8936 -257989.2079 30798.4355 80.2944 0.0000 10227.1493 -213554.1010 89.3162 -223781.2503 -213518.2901 89.4549 -44.8173 -2.8592 529076.5767 -10.9331 -10.9900 PRESSURE: 20560 -283.853 149.033 -100.892 150.739 -155.58 -2.20154 -55.3751 5.5441 -168.2 GPRESSURE: 20560 -261.911 209.134 -145.151 73.6568 -105.588 -14.6027 -59.4978 10.0959 -111.079 PRESSAVG: 20560 -61.1962 88.3314 -30.2494 102.64 81.3201 73.8663 14.5512 100.309 7.0701 GPRESSAVG: 20560 -60.8871 92.9668 -35.3437 101.338 79.2086 74.5099 17.2021 101.791 9.0331 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20560 CPU: 60.8873, 0.00282666/step Wall: 60.8873, 0.00282666/step, 0.000345481 hours remaining, 203.933594 MB of memory in use. ENERGY: 20560 354.5211 1118.2248 1780.7996 49.7479 -257605.4042 30451.6011 81.9011 0.0000 10262.9211 -213505.6875 89.6286 -223768.6086 -213473.2983 89.5646 -202.5443 -159.5260 529613.9345 9.0646 9.1182 PRESSURE: 20600 -45.9199 -29.3956 -100.511 -33.4855 117.746 -1.64777 -60.7134 16.9878 -33.0852 GPRESSURE: 20600 -14.8265 14.2125 -93.3315 -18.3028 186.395 -19.7699 -64.0824 8.60728 -10.4676 PRESSAVG: 20600 -77.6855 40.3118 -123.595 39.9314 127.418 31.3731 -81.257 50.1946 -18.7038 GPRESSAVG: 20600 -78.9626 43.6202 -125.236 40.2441 125.196 30.5403 -89.8137 42.8497 -15.7973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20600 CPU: 61.0008, 0.00283818/step Wall: 61.0008, 0.00283818/step, 0.000315354 hours remaining, 203.933594 MB of memory in use. ENERGY: 20600 352.0083 1105.3847 1791.0948 62.3095 -257927.1530 30720.7946 81.4524 0.0000 10332.5577 -213481.5510 90.2368 -223814.1087 -213446.1945 89.6148 12.9136 53.7002 529020.6976 10.3429 10.1453 PRESSURE: 20640 -150.323 194.734 -27.4033 159.929 217.363 127.755 -44.7379 109.419 -180.395 GPRESSURE: 20640 -98.7693 153.091 -33.8483 135.411 248.718 189.882 -49.3511 106.61 -145.38 PRESSAVG: 20640 -11.5245 61.3763 -115.472 40.0947 106.493 99.1154 -99.4663 98.236 -54.3955 GPRESSAVG: 20640 -12.5924 56.3951 -116.71 39.5081 111 96.4347 -87.7024 104.289 -58.4399 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20640 CPU: 61.1142, 0.00283455/step Wall: 61.1142, 0.00283455/step, 0.000283455 hours remaining, 203.933594 MB of memory in use. ENERGY: 20640 354.5882 1109.3771 1775.7874 58.2911 -257924.1802 30788.3289 82.9204 0.0000 10287.8482 -213467.0388 89.8463 -223754.8870 -213436.9406 89.9656 -37.7849 1.5230 529243.1622 13.5242 13.3224 PRESSURE: 20680 -74.7734 133.415 -58.0451 117.208 -57.5534 61.5702 -109.317 29.8921 -221.265 GPRESSURE: 20680 -59.2498 193.388 -20.7158 137.288 -8.87603 76.5322 -122.807 -16.6626 -162.667 PRESSAVG: 20680 28.7922 156.644 -37.8852 129.722 116.395 40.8587 -79.6142 17.7971 -127.908 GPRESSAVG: 20680 30.8417 157.624 -36.5534 130.765 113.487 46.6858 -83.7757 14.7833 -126.742 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20680 CPU: 61.2268, 0.00281547/step Wall: 61.2268, 0.00281547/step, 0.000250264 hours remaining, 203.933594 MB of memory in use. ENERGY: 20680 362.9472 1076.0048 1787.3302 60.2183 -257837.7663 30746.3189 80.5612 0.0000 10276.9747 -213447.4109 89.7514 -223724.3856 -213414.9127 89.9875 -117.8639 -76.9308 529267.3210 5.7599 5.8621 PRESSURE: 20720 -27.0102 70.1361 12.1692 93.007 119.196 -29.9256 -61.2582 -76.6382 -120.204 GPRESSURE: 20720 27.5708 126.471 -12.608 65.3138 137.705 11.149 -45.2346 -111.526 -60.3177 PRESSAVG: 20720 -34.2967 76.7583 28.2644 80.1081 69.1836 66.044 -46.5533 25.823 -75.5447 GPRESSAVG: 20720 -32.9433 78.0171 32.9231 83.9916 66.7393 64.3299 -48.7599 31.8166 -74.9111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20720 CPU: 61.3394, 0.00281521/step Wall: 61.3394, 0.00281521/step, 0.000218961 hours remaining, 203.933594 MB of memory in use. ENERGY: 20720 371.6070 1097.9447 1790.2889 59.2302 -257947.0802 30829.3654 78.5760 0.0000 10265.3122 -213454.7558 89.6495 -223720.0680 -213420.3333 89.8735 -9.3393 34.9859 529187.0494 -13.5526 -13.7051 PRESSURE: 20760 -136.423 38.719 -21.556 89.6621 -109.086 63.1219 -71.1456 17.4423 -163.803 GPRESSURE: 20760 -76.6349 -21.3624 11.1608 128.93 -50.6694 53.0577 -83.0483 50.0597 -159.562 PRESSAVG: 20760 -20.3538 22.8249 -38.9276 56.5761 78.2023 -33.4036 -97.2131 -72.0404 -53.7889 GPRESSAVG: 20760 -19.8173 16.7712 -43.1356 61.604 81.379 -27.3849 -95.1121 -76.4876 -58.0122 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20760 CPU: 61.4524, 0.00282576/step Wall: 61.4524, 0.00282576/step, 0.000188384 hours remaining, 203.933594 MB of memory in use. ENERGY: 20760 371.9199 1114.3722 1780.7891 57.2258 -257839.6221 30671.9120 79.5596 0.0000 10317.5293 -213446.3142 90.1055 -223763.8435 -213413.2300 90.1056 -136.4374 -95.6220 529622.5159 1.3532 1.1832 PRESSURE: 20800 42.6986 29.1107 -48.0349 67.1132 -46.9408 36.5546 -74.0783 -17.1486 -238.332 GPRESSURE: 20800 90.1821 -25.5115 -70.2901 108.939 -17.2865 58.3455 -52.8585 -47.6892 -191.047 PRESSAVG: 20800 64.6971 6.04698 -5.30163 59.5453 -72.2848 38.8052 -38.6772 -16.5225 -31.7438 GPRESSAVG: 20800 63.3805 5.56805 1.66325 54.2012 -72.0543 37.9922 -43.1316 -13.5203 -31.3505 TIMING: 20800 CPU: 61.5654, 0.00282373/step Wall: 61.5654, 0.00282373/step, 0.000156874 hours remaining, 203.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20800 353.3191 1106.6645 1794.5707 53.6444 -257762.2289 30683.9169 78.7488 0.0000 10284.1421 -213407.2223 89.8140 -223691.3644 -213374.1602 90.2119 -80.8579 -39.3837 529873.7482 -13.1105 -13.3414 PRESSURE: 20840 -327.48 63.3861 -11.8832 43.6327 -237.537 -70.9986 -6.78441 -109.909 -102.48 GPRESSURE: 20840 -284.626 66.7773 -15.6 38.9837 -201.002 -86.4901 -33.8281 -106.991 -66.2728 PRESSAVG: 20840 -31.3177 36.626 5.75821 41.8954 85.5145 -14.4981 -0.305304 -55.5272 -26.5485 GPRESSAVG: 20840 -30.5089 37.726 1.73138 41.0429 84.8446 -15.8779 2.63935 -55.9502 -27.194 TIMING: 20840 CPU: 61.6786, 0.00283114/step Wall: 61.6786, 0.00283114/step, 0.000125829 hours remaining, 203.933594 MB of memory in use. ENERGY: 20840 360.5209 1091.1569 1780.6523 54.9364 -257508.3133 30391.7731 79.9241 0.0000 10351.9272 -213397.4224 90.4060 -223749.3496 -213362.2224 90.0279 -222.4990 -183.9669 529978.0634 9.2161 9.0472 PRESSURE: 20880 -85.6924 -30.2909 -5.18619 -80.4652 -148.83 -68.826 4.44672 -70.0246 -157.639 GPRESSURE: 20880 -25.8302 -4.22575 6.59126 -89.9464 -98.4714 -14.7326 25.627 -135.73 -134.994 PRESSAVG: 20880 7.57089 20.9429 -70.9998 -15.7947 22.4317 -3.80184 -62.8827 -36.2778 6.17222 GPRESSAVG: 20880 8.86632 23.939 -66.1037 -17.3847 20.6009 -9.03739 -63.1431 -36.6521 7.17739 TIMING: 20880 CPU: 61.793, 0.00285976/step Wall: 61.793, 0.00285976/step, 9.53253e-05 hours remaining, 203.933594 MB of memory in use. ENERGY: 20880 361.8892 1100.4790 1772.4457 50.1186 -257748.1606 30611.7553 77.5419 0.0000 10378.2765 -213395.6543 90.6361 -223773.9308 -213361.8452 90.0570 -130.7203 -86.4317 529979.6301 12.0583 12.2149 PRESSURE: 20920 -152.115 61.8483 -80.43 29.1251 -69.957 -21.1966 -94.8706 18.7032 -15.3952 GPRESSURE: 20920 -108.002 88.4277 -107.52 -8.43537 -20.0634 -44.4345 -66.1266 34.3351 17.5541 PRESSAVG: 20920 2.23556 83.353 -116.282 40.7816 37.5645 -20.8967 -116.939 6.35969 -2.32932 GPRESSAVG: 20920 -1.98244 79.4819 -119.276 39.2255 39.6212 -23.87 -114.308 8.37915 0.127941 TIMING: 20920 CPU: 61.9067, 0.00284137/step Wall: 61.9067, 0.00284137/step, 6.31415e-05 hours remaining, 203.933594 MB of memory in use. ENERGY: 20920 370.5206 1097.4739 1790.4349 56.2033 -257832.5600 30699.9487 76.4278 0.0000 10368.3756 -213373.1751 90.5496 -223741.5507 -213340.9456 90.2667 -79.1555 -36.8371 529696.2101 12.4902 12.5889 PRESSURE: 20960 -11.197 -36.5086 9.72509 -50.4345 -15.1837 -12.4802 14.4721 -4.47887 9.0759 GPRESSURE: 20960 43.8394 -48.1607 18.5601 12.3953 31.4176 -46.3942 -0.553994 32.9895 32.111 PRESSAVG: 20960 -31.8814 15.0335 -19.3174 -10.3192 39.4613 -20.4288 -25.4792 4.48036 -1.44914 GPRESSAVG: 20960 -27.4958 16.9287 -27.2876 0.54855 35.527 -18.193 -23.7582 3.28128 -2.78203 TIMING: 20960 CPU: 62.0209, 0.00285638/step Wall: 62.0209, 0.00285639/step, 3.17376e-05 hours remaining, 203.933594 MB of memory in use. ENERGY: 20960 349.7520 1097.4551 1793.9040 51.2519 -257774.9097 30716.0255 80.1522 0.0000 10336.9490 -213349.4199 90.2751 -223686.3689 -213315.9018 90.4989 -5.7683 35.7893 529678.5614 2.0436 1.7497 PRESSURE: 21000 -29.69 28.5592 -149.89 5.44521 -72.3977 100.328 -138.847 116.315 68.1445 GPRESSURE: 21000 11.9798 42.8068 -166.501 5.75233 -21.1653 122.635 -87.9948 73.8592 102.522 PRESSAVG: 21000 -77.5308 112.168 -6.66546 92.7753 60.068 31.0864 2.23655 47.3113 -16.4641 GPRESSAVG: 21000 -80.461 119.98 4.09457 80.8881 62.5872 32.5965 -3.21631 46.9314 -15.8275 TIMING: 21000 CPU: 62.1357, 0.00286797/step Wall: 62.1357, 0.00286797/step, 0 hours remaining, 203.933594 MB of memory in use. ENERGY: 21000 358.7364 1099.9008 1779.4264 57.4976 -257842.0554 30784.3694 83.1352 0.0000 10344.2573 -213334.7324 90.3390 -223678.9897 -213303.8374 90.4764 -11.3144 31.1121 529284.6245 -11.3090 -11.2338 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 -27.9998 28.261 -149.671 5.14683 -74.3689 101.321 -138.628 117.308 66.3372 GPRESSURE: 21000 11.7675 42.6812 -166.384 5.62652 -21.5136 122.469 -87.878 73.6931 102.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 21000 358.7364 1099.9008 1779.4264 57.4976 -257842.0555 30784.3694 83.1352 0.0000 10343.9405 -213335.0493 90.3362 -223678.9898 -213302.0176 90.3362 -12.0105 30.8878 529284.6245 -12.0105 30.8878 PRESSURE: 21040 139.062 132.768 -160.31 119.343 -130.309 -40.3975 -144.418 -72.7815 -138.634 GPRESSURE: 21040 143.379 119.023 -124.93 167.487 -60.1476 -25.831 -157.129 -52.8119 -91.5623 PRESSAVG: 21040 44.5618 50.4412 -128.394 32.6512 -73.163 17.9406 -114.487 17.599 62.1624 GPRESSAVG: 21040 43.4664 39.4011 -129.788 38.2308 -72.5247 16.6186 -109.766 18.609 62.799 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21040 CPU: 62.2935, 0.00283859/step Wall: 62.2935, 0.0028386/step, 0.00044156 hours remaining, 203.933594 MB of memory in use. ENERGY: 21040 366.8855 1112.3927 1793.0757 54.2115 -257699.3144 30598.7483 78.3776 0.0000 10378.1593 -213317.4638 90.6350 -223695.6231 -213284.9063 90.6817 -43.2938 -2.7771 528747.0976 11.1871 11.2469 PRESSURE: 21080 -179.41 9.04476 -112.052 33.491 -37.9644 169.999 -85.3858 76.5355 -134.499 GPRESSURE: 21080 -150.989 45.9203 -68.5093 47.3332 17.846 130.547 -92.1545 85.907 -88.2056 PRESSAVG: 21080 16.5968 41.8403 -125.156 48.6891 -14.8648 127.903 -103.073 58.679 -10.8139 GPRESSAVG: 21080 15.82 48.5668 -133.612 45.1968 -15.4989 127.433 -106.151 64.4291 -9.81813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21080 CPU: 62.4076, 0.00285299/step Wall: 62.4076, 0.00285299/step, 0.000412099 hours remaining, 203.933594 MB of memory in use. ENERGY: 21080 372.1815 1098.0079 1790.6740 57.1000 -257651.7182 30582.4186 76.3891 0.0000 10351.8850 -213323.0621 90.4056 -223674.9471 -213290.0983 90.7569 -117.2911 -73.7830 529040.9164 -3.0273 -3.1657 PRESSURE: 21120 75.3269 -36.4702 -86.9605 19.9368 8.95678 37.043 -10.5056 -15.8932 -146.103 GPRESSURE: 21120 98.7624 -40.2348 -85.2788 5.8715 34.3493 74.4456 -14.6863 -38.3879 -67.9752 PRESSAVG: 21120 -25.1244 -17.938 -168.459 26.2267 110.64 85.0338 -114.336 4.71883 -59.4743 GPRESSAVG: 21120 -21.3758 -18.7942 -167.432 27.9303 111.443 84.6508 -112.864 0.116311 -62.956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21120 CPU: 62.522, 0.00285946/step Wall: 62.522, 0.00285946/step, 0.000381261 hours remaining, 203.933594 MB of memory in use. ENERGY: 21120 360.4476 1095.8852 1789.9423 51.7454 -257923.7591 30862.3228 79.9644 0.0000 10366.1876 -213317.2638 90.5305 -223683.4514 -213284.4390 90.6499 -20.6064 21.7122 529015.7579 8.6804 9.0369 PRESSURE: 21160 25.9752 30.2353 -154.647 43.9324 49.9738 104.198 -57.942 82.9086 -136.522 GPRESSURE: 21160 86.2975 -1.18929 -129.345 91.0088 58.1107 91.4422 -90.441 106.476 -73.1953 PRESSAVG: 21160 60.1595 87.4476 -60.2916 128.287 48.3095 39.6229 31.4943 6.03857 -71.6663 GPRESSAVG: 21160 59.2122 84.0125 -55.3247 128.605 47.2183 42.0279 29.0077 8.57747 -69.8182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21160 CPU: 62.6362, 0.00285446/step Wall: 62.6362, 0.00285446/step, 0.000348878 hours remaining, 203.933594 MB of memory in use. ENERGY: 21160 368.5318 1079.4645 1792.2496 53.2510 -257906.1980 30881.4636 76.6949 0.0000 10372.4728 -213282.0698 90.5854 -223654.5426 -213246.3581 90.6734 -20.1911 23.7376 529159.5059 12.2676 12.2041 PRESSURE: 21200 -51.7543 53.4084 -66.061 36.0192 13.7061 4.09439 -15.3702 15.6527 -146.856 GPRESSURE: 21200 -22.9911 83.2283 -73.7546 18.7406 56.1504 -45.6143 41.4196 31.7642 -89.3718 PRESSAVG: 21200 -4.19415 -45.5283 -58.7409 -47.902 33.7078 65.3982 10.7029 66.9641 -64.8266 GPRESSAVG: 21200 -5.62435 -46.2074 -58.664 -47.2865 36.1046 68.1796 11.3039 62.0854 -65.1354 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21200 CPU: 62.75, 0.00284606/step Wall: 62.75, 0.00284606/step, 0.000316229 hours remaining, 203.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21200 372.1173 1101.0871 1784.5730 51.0930 -257753.3802 30725.6255 78.8130 0.0000 10394.8009 -213245.2703 90.7804 -223640.0712 -213213.9388 91.0084 -61.6347 -18.7375 529126.7979 -11.7710 -11.5517 PRESSURE: 21240 49.2001 31.2714 -201.725 8.47613 185.653 30.6178 -108.237 22.3321 -90.3092 GPRESSURE: 21240 53.9576 79.5402 -198.736 24.088 237.218 26.753 -78.5416 39.9966 -22.2659 PRESSAVG: 21240 -61.7684 86.2172 -159.384 64.7739 213.504 24.6698 -91.1001 21.1495 -74.1161 GPRESSAVG: 21240 -63.1003 89.7761 -160.722 60.9758 215.239 23.2903 -86.0924 22.8712 -74.9165 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21240 CPU: 62.8636, 0.00283911/step Wall: 62.8636, 0.00283911/step, 0.000283911 hours remaining, 203.933594 MB of memory in use. ENERGY: 21240 349.6983 1108.6752 1770.2754 53.5791 -257795.8512 30751.5619 78.6638 0.0000 10482.6252 -213200.7723 91.5474 -223683.3974 -213165.3336 91.0532 48.1814 89.6365 529052.3064 25.8732 25.7409 PRESSURE: 21280 -114.669 111.27 -190.964 100.849 -74.2878 35.3168 -133.704 5.46447 -154.016 GPRESSURE: 21280 -102.025 66.4842 -183.22 156.901 -29.1639 -20.7749 -97.985 24.4114 -84.7732 PRESSAVG: 21280 -45.6796 20.6298 -161.889 -3.54613 68.1704 4.39266 -78.5677 -9.35627 -33.2807 GPRESSAVG: 21280 -46.6808 25.381 -158.93 -5.79448 67.6127 4.53331 -82.5364 -9.44991 -31.2126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21280 CPU: 62.9777, 0.00285213/step Wall: 62.9777, 0.00285213/step, 0.000253523 hours remaining, 203.933594 MB of memory in use. ENERGY: 21280 370.2828 1095.0965 1781.3564 55.4931 -257567.2487 30583.1663 84.9321 0.0000 10443.9399 -213152.9815 91.2095 -223596.9214 -213118.5438 91.2863 -114.3244 -71.9874 529453.6467 -3.5966 -3.4269 PRESSURE: 21320 -45.739 -31.1189 -129.843 -28.5595 -23.151 35.9842 -155.898 38.9205 -62.8922 GPRESSURE: 21320 -37.1173 21.2348 -121.533 -29.2462 25.9196 -11.5185 -182.252 61.4876 1.6797 PRESSAVG: 21320 24.3868 68.3878 -117.983 63.8386 10.3973 59.9316 -105.618 41.3482 -18.6172 GPRESSAVG: 21320 26.5618 64.8104 -119.94 70.066 8.93881 58.9646 -108.879 36.154 -19.4103 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21320 CPU: 63.0914, 0.00284166/step Wall: 63.0914, 0.00284166/step, 0.000221018 hours remaining, 203.933594 MB of memory in use. ENERGY: 21320 368.4244 1118.0203 1775.1683 57.3382 -257728.5293 30654.1416 81.8883 0.0000 10527.5489 -213145.9993 91.9397 -223673.5482 -213110.8459 91.3758 -43.9274 -3.1727 529296.2978 5.3890 5.3634 PRESSURE: 21360 -10.431 2.56151 -127.293 0.560762 124.574 -84.849 -161.407 -68.4347 -41.4608 GPRESSURE: 21360 42.3823 -4.66581 -114.042 -42.7112 134.768 -94.917 -155.622 -54.9743 19.8684 PRESSAVG: 21360 0.755904 3.23193 -118.285 11.391 15.8446 10.7818 -149.035 27.7141 -25.4984 GPRESSAVG: 21360 0.644926 0.0207192 -120.96 11.6944 18.1982 6.58215 -149.142 29.6903 -27.3192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21360 CPU: 63.2057, 0.00285914/step Wall: 63.2057, 0.00285914/step, 0.000190609 hours remaining, 203.933594 MB of memory in use. ENERGY: 21360 368.8862 1094.4420 1774.1805 55.9735 -257776.1028 30807.0895 78.5793 0.0000 10445.1924 -213151.7596 91.2205 -223596.9519 -213116.1074 91.3708 24.2274 65.6731 529033.3405 -2.9660 -2.8254 PRESSURE: 21400 27.3304 60.9139 -18.1135 31.0079 206.584 39.7381 -69.5285 48.7877 8.30984 GPRESSURE: 21400 56.9214 94.931 -19.2433 58.4308 235.367 47.5713 -85.5431 32.75 81.9158 PRESSAVG: 21400 -66.6923 75.3147 11.7428 56.0021 79.4325 23.3688 -40.6478 39.6602 -74.5871 GPRESSAVG: 21400 -66.8994 76.7943 7.21515 50.5826 75.1346 24.4241 -36.3474 39.6523 -69.0464 TIMING: 21400 CPU: 63.3191, 0.00283445/step Wall: 63.3191, 0.00283445/step, 0.000157469 hours remaining, 203.933594 MB of memory in use. ENERGY: 21400 368.5099 1079.3416 1793.2419 49.4424 -257934.2763 30913.1753 83.5334 0.0000 10499.8997 -213147.1321 91.6982 -223647.0318 -213114.1011 91.4023 80.7413 124.7349 528879.7460 -20.6156 -20.2704 PRESSURE: 21440 -112.034 127.113 -27.5629 76.692 -112.345 48.3611 -43.6692 31.8423 13.4784 GPRESSURE: 21440 -76.2539 150.756 -31.8958 97.3551 -61.8627 -25.5744 -35.8169 43.8247 57.4784 PRESSAVG: 21440 5.8658 73.7272 -25.2012 32.3734 108.587 -6.09943 -50.5563 -14.2163 -94.6703 GPRESSAVG: 21440 10.8529 71.7359 -19.0461 37.8865 109.681 -2.21946 -55.0859 -13.3347 -100.169 TIMING: 21440 CPU: 63.4328, 0.00284214/step Wall: 63.4328, 0.00284214/step, 0.000126317 hours remaining, 203.933594 MB of memory in use. ENERGY: 21440 367.2189 1109.4846 1776.2777 53.2480 -257698.8134 30708.5307 77.9286 0.0000 10471.1905 -213134.9344 91.4475 -223606.1249 -213101.0483 91.4793 -70.3004 -26.8794 529306.7209 6.5943 6.7882 PRESSURE: 21480 -146.363 13.427 -49.1329 -59.5347 70.2523 14.8579 -48.5561 30.0775 -18.1822 GPRESSURE: 21480 -117.057 59.865 -21.0822 -65.5957 148.065 3.35104 -44.1205 7.48212 1.54874 PRESSAVG: 21480 -70.8416 73.5522 12.2784 12.5175 101.631 99.8418 4.06095 102.272 -31.9955 GPRESSAVG: 21480 -74.2414 78.7966 12.77 2.52869 104.951 96.9683 4.76199 103.945 -31.6148 TIMING: 21480 CPU: 63.5471, 0.00285786/step Wall: 63.5471, 0.00285786/step, 9.52621e-05 hours remaining, 203.933594 MB of memory in use. ENERGY: 21480 365.3539 1125.5401 1769.1194 56.7164 -257697.9353 30731.1111 76.8446 0.0000 10468.5297 -213104.7202 91.4243 -223573.2499 -213074.1400 91.7118 -31.4309 10.8523 529147.2994 -0.4021 -0.3019 PRESSURE: 21520 -119.192 14.3017 81.3138 -48.833 -77.7708 -33.6411 91.5311 30.2606 -243.419 GPRESSURE: 21520 -110.134 -9.97631 86.0867 -46.8386 -23.9717 -45.7608 46.8873 19.1248 -179.783 PRESSAVG: 21520 22.7382 59.314 -69.7418 -6.38604 11.7859 -74.3287 -63.067 -39.081 -10.1578 GPRESSAVG: 21520 23.7729 55.6822 -66.0601 0.692378 9.47159 -76.9152 -65.5103 -36.7098 -9.27806 TIMING: 21520 CPU: 63.6613, 0.00285381/step Wall: 63.6613, 0.00285381/step, 6.34179e-05 hours remaining, 203.933594 MB of memory in use. ENERGY: 21520 356.7389 1108.9500 1781.3686 51.7239 -257571.6785 30591.7804 77.0396 0.0000 10512.9449 -213091.1322 91.8122 -223604.0772 -213056.7911 91.7919 -146.7938 -104.6296 529516.9070 8.1221 7.9888 PRESSURE: 21560 -120.32 123.396 -133.231 94.4792 -9.53395 -153.062 -131.851 -73.9292 -36.3513 GPRESSURE: 21560 -109.788 88.6364 -120.853 92.3082 43.5598 -146.125 -101.553 -17.4298 21.0358 PRESSAVG: 21560 -25.5766 79.5921 10.7788 22.2265 78.1444 -13.954 16.7797 68.5593 -107.768 GPRESSAVG: 21560 -25.5504 83.1064 -0.428113 15.5614 77.4111 -14.1889 19.1236 71.3414 -106.98 TIMING: 21560 CPU: 63.776, 0.00286947/step Wall: 63.776, 0.00286948/step, 3.18831e-05 hours remaining, 203.933594 MB of memory in use. ENERGY: 21560 378.2439 1106.6484 1792.2923 53.1300 -257738.3817 30734.3940 80.5434 0.0000 10519.2378 -213073.8918 91.8671 -223593.1297 -213040.2768 91.8056 -55.4017 -15.0642 529202.4866 -18.4001 -18.3732 PRESSURE: 21600 -147.157 -24.9747 -160.232 14.2846 -51.2829 49.9641 -161.692 52.8034 -54.6537 GPRESSURE: 21600 -138.886 -66.3938 -159.786 60.8285 0.859839 54.0434 -148.766 63.4675 7.51676 PRESSAVG: 21600 -88.4775 -13.7615 -105.06 2.02863 18.8959 -52.1267 -106.535 -23.3966 48.1716 GPRESSAVG: 21600 -88.0389 -20.5869 -94.3568 12.1387 18.9505 -49.955 -108.246 -24.631 47.1102 TIMING: 21600 CPU: 63.8896, 0.00284033/step Wall: 63.8896, 0.00284033/step, 0 hours remaining, 203.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21600 357.2360 1110.0312 1783.4927 50.4615 -257564.4308 30621.6957 86.0617 0.0000 10499.8748 -213055.5771 91.6980 -223555.4519 -213022.4285 91.7402 -84.3644 -43.5030 529446.6314 -7.1366 -7.3261 TCL: Setting parameter langevintemp to 95 TCL: Setting parameter langevinpistontemp to 95 TCL: Running for 600 steps PRESSURE: 21600 -146.281 -27.2789 -159.163 11.9799 -54.4646 52.7792 -160.624 55.6191 -54.9357 GPRESSURE: 21600 -138.828 -66.3655 -160.091 60.8563 0.945577 54.0464 -149.071 63.471 7.35098 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 357.2360 1110.0312 1783.4927 50.4615 -257564.4312 30621.6957 86.0617 0.0000 10499.5544 -213055.8979 91.6952 -223555.4523 -213022.8409 91.6952 -85.2272 -43.5104 529446.6314 -85.2272 -43.5104 PRESSURE: 21640 -117.595 -36.1942 30.6115 11.9063 -8.63217 -12.5626 18.0769 -22.4276 -159.623 GPRESSURE: 21640 -91.2741 -32.5279 32.2296 70.9591 22.3357 57.4412 36.9521 -134.62 -90.085 PRESSAVG: 21640 -65.5374 73.7559 -25.0045 115.799 77.973 21.0149 -29.3904 20.3677 5.90792 GPRESSAVG: 21640 -70.2581 80.8061 -30.7882 117.735 82.0356 25.9516 -24.4995 13.2094 7.04683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21640 CPU: 64.0112, 0.00287051/step Wall: 64.0112, 0.00287051/step, 0.000446524 hours remaining, 203.933594 MB of memory in use. ENERGY: 21640 349.6774 1097.6474 1779.4910 51.5186 -257532.5234 30590.1979 83.9655 0.0000 10531.0616 -213048.9640 91.9704 -223580.0256 -213014.1643 91.8559 -95.2834 -53.0078 529951.7178 6.1145 6.2748 PRESSURE: 21680 -237.247 12.3893 -42.2667 54.3282 -35.8883 36.0849 -54.8555 -0.504704 8.80506 GPRESSURE: 21680 -208.887 42.0312 -50.6579 -13.3067 34.7868 74.8423 -25.5598 13.6147 34.9871 PRESSAVG: 21680 -77.9807 -5.71532 -80.5578 47.2396 97.8151 40.7588 -92.2053 20.8035 -57.3665 GPRESSAVG: 21680 -72.5792 -6.50417 -74.9058 39.4437 95.919 39.7575 -98.6513 21.7816 -61.0102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21680 CPU: 64.1251, 0.00284587/step Wall: 64.1251, 0.00284587/step, 0.00041107 hours remaining, 203.933594 MB of memory in use. ENERGY: 21680 361.0527 1097.0819 1781.9859 54.1346 -257566.2506 30620.4831 83.2094 0.0000 10536.1348 -213032.1682 92.0147 -223568.3030 -212997.9118 91.8590 -88.1100 -46.3710 529530.4962 -12.5107 -12.5568 PRESSURE: 21720 71.8859 43.6898 -134.611 83.194 112.253 64.1783 -176.859 58.9858 -104.281 GPRESSURE: 21720 108.044 1.66402 -158.245 114.705 140.393 9.21574 -154.171 105.277 -40.6445 PRESSAVG: 21720 -105.892 70.1273 -14.6113 108.841 165.013 39.3633 -50.3898 8.99818 -10.0589 GPRESSAVG: 21720 -103.667 65.1728 -15.2213 112.477 161.51 40.8273 -50.3717 10.0708 -9.05429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21720 CPU: 64.2396, 0.00286259/step Wall: 64.2396, 0.00286259/step, 0.000381678 hours remaining, 203.933594 MB of memory in use. ENERGY: 21720 356.6106 1113.0059 1785.1161 54.5585 -257853.6978 30875.2727 85.3821 0.0000 10548.1197 -213035.6322 92.1194 -223583.7519 -213001.1378 92.2309 26.6192 69.2642 528792.8746 16.3540 16.2627 PRESSURE: 21760 -90.3908 70.0672 45.8338 99.674 2.63525 75.3943 17.6314 107.676 -244.961 GPRESSURE: 21760 -86.3573 76.5171 50.6027 82.1569 52.5962 94.7164 -50.3039 117.689 -171.064 PRESSAVG: 21760 43.0093 -10.7267 -42.0907 23.1309 -4.99224 87.7048 -73.9598 96.5042 -37.155 GPRESSAVG: 21760 41.5351 -7.16801 -46.7388 22.7992 -1.21057 82.7617 -72.2578 98.7419 -39.7927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21760 CPU: 64.3539, 0.00285741/step Wall: 64.3539, 0.00285741/step, 0.000349239 hours remaining, 203.933594 MB of memory in use. ENERGY: 21760 380.1494 1108.9447 1769.2351 54.7300 -257605.4730 30629.7188 82.6453 0.0000 10572.5061 -213007.5435 92.3323 -223580.0497 -212972.2666 92.2055 -110.9057 -68.2751 528803.9083 0.2874 0.1773 PRESSURE: 21800 -193.273 -22.2245 -87.8837 -14.553 -141.56 30.7927 -57.6222 99.7527 -171.935 GPRESSURE: 21800 -154.297 -53.4929 -85.8891 22.6691 -80.5042 82.5694 -47.6356 82.2182 -148.215 PRESSAVG: 21800 -45.7445 31.4457 -28.7522 48.1754 69.4594 4.56125 -28.8378 54.3053 -90.1677 GPRESSAVG: 21800 -48.803 30.4362 -28.2895 49.5019 70.1824 10.665 -30.7713 47.1995 -87.3289 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21800 CPU: 64.467, 0.00282922/step Wall: 64.467, 0.00282922/step, 0.000314357 hours remaining, 203.933594 MB of memory in use. ENERGY: 21800 372.5391 1098.6986 1770.1858 55.2749 -257400.6323 30492.2487 82.2381 0.0000 10541.8177 -212987.6293 92.0643 -223529.4470 -212953.7783 91.9557 -168.9229 -127.6721 529103.7716 -22.1509 -21.9831 PRESSURE: 21840 -32.4941 69.189 -40.6933 57.9345 -49.2511 27.3855 -3.0808 124.204 -13.2053 GPRESSURE: 21840 24.1166 121.165 -77.7813 55.9452 -33.3784 -8.18948 42.8819 64.3651 32.8032 PRESSAVG: 21840 67.5858 56.0337 -66.6783 55.9613 54.2115 -13.9521 -21.6769 79.4483 -20.9817 GPRESSAVG: 21840 69.4039 59.318 -67.5369 53.2364 51.7628 -16.3703 -14.3954 82.3107 -19.1876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21840 CPU: 64.581, 0.00285007/step Wall: 64.581, 0.00285007/step, 0.000285007 hours remaining, 203.933594 MB of memory in use. ENERGY: 21840 343.0010 1127.9194 1785.7001 49.7559 -257562.3917 30583.0871 82.4767 0.0000 10612.1725 -212978.2789 92.6787 -223590.4514 -212946.1847 92.4191 -31.6502 7.8471 528982.6046 33.6052 33.9930 PRESSURE: 21880 -141.06 117.385 -22.7827 56.2363 -56.3821 16.7642 17.2283 85.8273 -121.515 GPRESSURE: 21880 -64.1977 127.323 -34.2335 65.169 -59.1569 -6.11679 17.4571 103.132 -70.8084 PRESSAVG: 21880 -73.8083 112.018 -86.6285 75.8455 16.0277 5.07977 -52.0174 85.9151 8.00095 GPRESSAVG: 21880 -73.8786 110.285 -85.2746 74.9594 14.6665 7.4442 -52.5644 91.1419 9.55056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21880 CPU: 64.695, 0.00284965/step Wall: 64.695, 0.00284965/step, 0.000253302 hours remaining, 203.933594 MB of memory in use. ENERGY: 21880 357.5313 1113.2766 1779.3268 50.1738 -257441.7319 30496.0318 77.6125 0.0000 10586.7854 -212980.9938 92.4570 -223567.7792 -212948.6105 92.3492 -106.3190 -64.7210 529169.2886 -16.5932 -16.5538 PRESSURE: 21920 -45.961 190.487 -159.021 104.908 76.8039 48.6325 -76.0606 56.6788 -168.552 GPRESSURE: 21920 -19.1822 227.893 -126.765 92.2277 106.834 46.3005 -59.4931 29.6532 -114.554 PRESSAVG: 21920 -16.2708 178.793 -109.942 104.206 -13.5473 83.1137 -49.6105 133.939 43.7248 GPRESSAVG: 21920 -14.8734 175.393 -107.96 108.01 -12.4551 78.9355 -49.391 129.55 40.5511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21920 CPU: 64.8089, 0.00284601/step Wall: 64.8089, 0.00284601/step, 0.000221356 hours remaining, 203.933594 MB of memory in use. ENERGY: 21920 375.2809 1096.7374 1780.7664 55.7018 -257611.3858 30694.8246 78.5585 0.0000 10572.7398 -212956.7764 92.3344 -223529.5162 -212924.3846 92.5054 -45.9030 -8.9674 528997.2891 4.6356 4.4075 PRESSURE: 21960 -100.679 145.356 -102.318 57.1519 -39.7858 -1.15798 -18.246 -18.5705 84.1761 GPRESSURE: 21960 -78.7197 167.631 -146.815 79.1466 -3.51676 -3.12409 -7.94865 -1.97589 143.822 PRESSAVG: 21960 -101.845 101.324 -88.6373 8.89098 63.9847 24.7632 -6.77729 10.2321 32.4551 GPRESSAVG: 21960 -103.79 105.32 -93.5372 6.87905 64.073 23.496 -6.74854 19.6395 34.3407 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21960 CPU: 64.9229, 0.00285047/step Wall: 64.9229, 0.00285047/step, 0.000190031 hours remaining, 203.933594 MB of memory in use. ENERGY: 21960 374.2057 1144.0947 1782.9607 55.1295 -257703.4816 30766.9531 79.1719 0.0000 10563.0629 -212937.9032 92.2499 -223500.9661 -212905.3233 92.3724 -18.7628 20.5287 528973.6126 -1.8017 -1.7919 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 -189.357 -8.3654 -128.649 -15.6975 -12.5091 23.7663 -42.6397 50.388 150.441 GPRESSURE: 22000 -163.356 -34.428 -118.307 -1.06913 45.4639 14.1922 -56.3445 35.7695 197.727 PRESSAVG: 22000 -142.745 103.551 -128.295 58.9218 41.8648 5.9795 -39.2102 1.74943 89.5498 GPRESSAVG: 22000 -139.545 97.1304 -127.068 62.2307 42.3517 4.86022 -38.8219 -4.28089 86.2982 TIMING: 22000 CPU: 65.1502, 0.00568196/step Wall: 65.1502, 0.00568196/step, 0.000315665 hours remaining, 204.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22000 347.5096 1126.2940 1782.2118 55.1501 -257642.4199 30723.1522 80.1426 0.0000 10598.8521 -212929.1075 92.5624 -223527.9596 -212895.5263 92.4847 -17.1418 26.6116 529072.8537 -3.7769 -3.6317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 PRESSURE: 22040 -20.9007 -9.74579 -79.8064 30.7974 10.6177 -53.101 -44.0981 -27.9118 -57.414 GPRESSURE: 22040 -32.4675 -18.0154 -134.825 41.257 70.5307 -98.4802 6.37929 -63.5914 22.266 PRESSAVG: 22040 -57.8062 0.41774 -81.5986 21.8977 21.016 31.3144 -17.5456 64.5373 3.33589 GPRESSAVG: 22040 -59.1073 5.32651 -80.7314 21.0203 21.0029 32.3019 -20.9872 63.9603 4.51105 TIMING: 22040 CPU: 65.2767, 0.00316407/step Wall: 65.2767, 0.00316407/step, 0.000140626 hours remaining, 204.058594 MB of memory in use. ENERGY: 22040 349.3260 1141.0098 1785.1133 55.3855 -257531.4402 30609.2126 81.0087 0.0000 10610.5577 -212899.8265 92.6646 -223510.3842 -212865.3227 92.6511 -22.5657 20.1097 529166.4729 -11.1514 -11.1978 PRESSURE: 22080 102.675 3.24021 -61.7476 48.8633 -18.2597 132.897 -79.0085 107.581 -50.319 GPRESSURE: 22080 163.366 5.29556 -62.3689 20.9126 8.8578 191.561 -62.7991 70.0036 -6.12583 PRESSAVG: 22080 3.78499 -38.5915 -83.5582 9.3706 42.4143 -20.1615 -82.3291 -24.3423 -20.8761 GPRESSAVG: 22080 5.45811 -35.6462 -87.0872 0.971938 40.7032 -15.468 -80.7109 -28.2782 -20.2263 TIMING: 22080 CPU: 65.3915, 0.00286835/step Wall: 65.3915, 0.00286835/step, 9.56116e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 22080 373.7201 1128.3175 1783.3261 62.2148 -257698.1049 30781.7852 87.3539 0.0000 10610.2633 -212871.1241 92.6621 -223481.3873 -212835.4974 92.6850 11.3654 55.3661 528983.2318 8.4411 8.6450 PRESSURE: 22120 -182.451 42.7621 -103.339 65.6197 -62.3116 -6.10045 -109.362 -12.1577 -148.812 GPRESSURE: 22120 -177.442 88.1793 -138.767 -5.3256 -18.9217 -3.67814 -31.3242 -46.4754 -73.4067 PRESSAVG: 22120 -24.6102 6.28622 -76.9322 39.788 57.4768 69.3065 -81.5203 54.9797 -43.3253 GPRESSAVG: 22120 -24.6262 5.39741 -74.5059 40.4306 57.7102 67.0088 -81.0228 58.6826 -43.7409 TIMING: 22120 CPU: 65.5058, 0.00285978/step Wall: 65.5058, 0.00285978/step, 6.35507e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 22120 353.2248 1116.6342 1789.1148 55.0881 -257369.9567 30502.7485 82.5152 0.0000 10616.0518 -212854.5792 92.7126 -223470.6311 -212821.7552 92.5769 -131.1914 -89.9233 529494.8679 -3.4862 -3.5523 PRESSURE: 22160 -36.5157 -32.194 -233.455 -38.9747 -8.82883 -75.4134 -210.914 -32.001 109.546 GPRESSURE: 22160 10.2987 -27.667 -267.803 18.0697 45.7087 -70.4624 -195.639 -70.5347 132.807 PRESSAVG: 22160 -12.0842 19.2245 -123.87 25.8396 47.3464 4.47835 -122.46 31.8002 -57.5735 GPRESSAVG: 22160 -13.7155 22.9466 -123.425 26.8231 47.8953 3.83426 -123.385 28.3765 -56.0721 TIMING: 22160 CPU: 65.6204, 0.00286294/step Wall: 65.6204, 0.00286294/step, 3.18104e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 22160 366.9670 1106.5130 1801.1979 59.3189 -257681.5559 30726.9592 80.3217 0.0000 10688.5316 -212851.7467 93.3456 -223540.2783 -212819.7958 92.9820 21.4004 62.9380 528868.3936 -7.4371 -7.2974 PRESSURE: 22200 -72.1369 -1.40644 -4.10559 -12.2815 121.155 95.5652 -1.11657 125.465 53.8611 GPRESSURE: 22200 9.69503 -9.88359 51.7203 15.6499 161.721 135.164 19.7815 90.0472 54.1919 PRESSAVG: 22200 -64.0795 -1.286 -105.335 -13.618 27.3689 -29.8724 -90.0419 17.7916 32.0244 GPRESSAVG: 22200 -62.6131 -7.82195 -107.212 -2.05365 28.3606 -30.3841 -84.9931 21.9482 29.1733 TIMING: 22200 CPU: 65.734, 0.00284171/step Wall: 65.734, 0.00284171/step, 0 hours remaining, 204.058594 MB of memory in use. ENERGY: 22200 365.3067 1126.4205 1788.7078 52.4770 -257706.2888 30780.9476 81.8783 0.0000 10671.0378 -212839.5131 93.1928 -223510.5509 -212806.1040 93.0362 34.2930 75.2027 528815.7525 -1.5621 -1.6930 TCL: Setting parameter langevintemp to 96 TCL: Setting parameter langevinpistontemp to 96 TCL: Running for 600 steps PRESSURE: 22200 -73.2359 -1.6121 -4.59482 -12.4869 121.967 95.3557 -1.60563 125.256 52.2436 GPRESSURE: 22200 9.6765 -10.3928 51.7022 15.1409 161.763 135.045 19.7635 89.9285 53.9361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 22200 365.3067 1126.4205 1788.7078 52.4770 -257706.2885 30780.9476 81.8783 0.0000 10670.7181 -212839.8325 93.1900 -223510.5506 -212805.8091 93.1900 33.6583 75.1252 528815.7525 33.6583 75.1252 PRESSURE: 22240 -243.73 -13.2799 -90.1617 -31.4266 -71.8536 -203.216 -119.423 -182.992 -177.931 GPRESSURE: 22240 -193.594 10.1685 -132.639 -44.9513 -56.6316 -219.913 -70.6535 -162.174 -113.691 PRESSAVG: 22240 -62.2928 22.9461 -95.1092 9.46134 75.4789 -34.4242 -106.989 -9.53363 -14.1323 GPRESSAVG: 22240 -60.8585 20.7465 -90.8869 0.897639 74.899 -37.7261 -111.077 -11.097 -14.499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22240 CPU: 65.8549, 0.00285451/step Wall: 65.8549, 0.00285451/step, 0.000444035 hours remaining, 204.058594 MB of memory in use. ENERGY: 22240 374.8680 1093.7340 1791.0169 53.1706 -257345.6235 30501.7491 85.3972 0.0000 10623.7871 -212821.9007 92.7802 -223445.6878 -212787.6493 93.2126 -164.5048 -121.3057 529365.9596 -0.3154 -0.1528 PRESSURE: 22280 -21.9955 150.439 -71.7617 136.661 -5.67943 -96.5489 -153.008 -88.6761 6.35483 GPRESSURE: 22280 7.0254 173.156 -78.0146 121.315 61.9368 -115.598 -140.651 -52.1574 28.416 PRESSAVG: 22280 -60.548 87.4259 -51.0182 71.7919 -6.82164 -19.1249 -109.536 -12.0995 73.9082 GPRESSAVG: 22280 -63.0903 94.7409 -54.777 73.6389 -6.24329 -24.4412 -110.991 -7.30016 75.3624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22280 CPU: 65.9687, 0.00284366/step Wall: 65.9687, 0.00284366/step, 0.000410751 hours remaining, 204.058594 MB of memory in use. ENERGY: 22280 374.4844 1112.6960 1794.4297 59.1388 -257616.9108 30698.8311 84.4040 0.0000 10674.1303 -212818.7965 93.2198 -223492.9268 -212784.6377 92.8771 -7.1067 32.4594 528743.8153 2.1795 2.0096 PRESSURE: 22320 -114.686 34.1216 38.7512 23.9664 -109.446 -87.0215 -19.3292 -41.7055 37.6876 GPRESSURE: 22320 -88.9444 43.3581 73.3582 35.1542 -47.5314 -112.801 -27.8322 -50.8562 74.4539 PRESSAVG: 22320 -15.8445 79.7358 25.2504 68.7681 -0.799061 -75.2947 -41.2456 -45.1 6.50472 GPRESSAVG: 22320 -16.1626 81.6739 27.3534 70.3684 -1.34189 -66.9843 -41.2748 -48.7607 7.64249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22320 CPU: 66.082, 0.00283411/step Wall: 66.082, 0.00283411/step, 0.000377881 hours remaining, 204.058594 MB of memory in use. ENERGY: 22320 361.2254 1104.0926 1790.8293 57.1075 -257527.3933 30584.4130 86.4199 0.0000 10725.5385 -212817.7671 93.6688 -223543.3056 -212784.6628 93.0325 -62.1481 -20.6740 529248.0548 -3.3796 -3.2873 PRESSURE: 22360 -135.285 215.505 2.95643 181.354 -147.617 -19.4833 9.98716 19.8091 -90.6687 GPRESSURE: 22360 -75.346 243.055 -8.09764 102.471 -120.465 -30.1993 0.911414 40.2216 -56.5365 PRESSAVG: 22360 -31.6779 149.361 -7.29764 127.116 18.8825 -67.9917 -39.1052 -28.0533 46.8175 GPRESSAVG: 22360 -32.9145 145.896 -8.75732 129.692 20.9654 -66.5574 -35.2308 -26.1434 46.8191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22360 CPU: 66.1957, 0.00284129/step Wall: 66.1957, 0.00284129/step, 0.000347269 hours remaining, 204.058594 MB of memory in use. ENERGY: 22360 360.3074 1126.8929 1781.7497 60.1091 -257385.5020 30508.2666 83.7916 0.0000 10645.6511 -212818.7337 92.9711 -223464.3848 -212784.2973 93.3422 -124.5235 -84.1157 529582.5023 11.3407 11.6233 PRESSURE: 22400 -108.923 68.8604 -109.714 34.0302 -97.7781 -41.3719 -79.6235 -43.8792 53.5317 GPRESSURE: 22400 -62.2981 89.5537 -70.4033 16.8787 -53.3902 -50.7768 -88.1853 -17.2209 91.0124 PRESSAVG: 22400 -29.7962 87.0726 -48.4173 56.9214 -64.355 -16.4183 -29.1836 5.51934 66.3502 GPRESSAVG: 22400 -29.498 89.0724 -47.8844 54.47 -65.8627 -13.8337 -30.7091 1.82726 67.5912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22400 CPU: 66.3094, 0.00284166/step Wall: 66.3094, 0.00284166/step, 0.00031574 hours remaining, 204.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22400 376.0620 1100.9471 1787.7765 50.1805 -257458.1006 30594.0959 76.5920 0.0000 10655.1801 -212817.2664 93.0543 -223472.4465 -212782.5636 92.8270 -51.0565 -8.2253 529321.8925 -9.2670 -9.2565 PRESSURE: 22440 -7.84576 94.283 -60.8203 61.7874 134.202 -47.5993 -39.3828 -86.9314 97.986 GPRESSURE: 22440 39.4889 63.9233 -26.0442 83.7878 177.611 -101.578 -90.7505 -37.2072 128.476 PRESSAVG: 22440 -6.16136 108.372 -58.3008 73.6296 -17.3848 17.4209 -31.6533 -10.1514 22.076 GPRESSAVG: 22440 -7.31495 103.274 -61.2701 77.2147 -16.0382 12.7399 -33.3922 -8.81474 21.2895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22440 CPU: 66.4233, 0.0028489/step Wall: 66.4233, 0.0028489/step, 0.00028489 hours remaining, 204.058594 MB of memory in use. ENERGY: 22440 365.3092 1109.8585 1767.6570 48.7258 -257720.1601 30832.7298 78.4578 0.0000 10721.2111 -212796.2108 93.6310 -223517.4219 -212761.2912 93.2878 74.7808 115.1919 528726.2931 -0.4901 -0.6879 PRESSURE: 22480 -75.5413 11.3545 -80.4647 -30.2034 -22.8891 110.713 -142.829 38.2333 -196.365 GPRESSURE: 22480 -53.9784 -45.4302 -84.2843 -8.48839 31.6135 142.931 -146.685 3.26677 -145.44 PRESSAVG: 22480 -27.8706 14.8942 -84.8932 -20.0775 59.0247 22.7874 -104.76 -29.8338 -56.8788 GPRESSAVG: 22480 -27.2565 15.7486 -83.6469 -22.7045 57.6811 28.1881 -105.343 -32.3247 -56.1102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22480 CPU: 66.5372, 0.00284707/step Wall: 66.5372, 0.00284707/step, 0.000253073 hours remaining, 204.058594 MB of memory in use. ENERGY: 22480 366.8105 1118.8225 1773.8963 55.0011 -257462.3820 30619.1952 85.0541 0.0000 10656.0338 -212787.5686 93.0618 -223443.6024 -212751.9311 93.3151 -98.2651 -55.9349 529192.3189 -8.5749 -8.5619 PRESSURE: 22520 -67.2241 8.59168 55.4015 -21.082 87.3085 40.3087 -64.5137 -56.7166 -23.6281 GPRESSURE: 22520 -41.6515 27.4479 71.7089 -26.483 155.899 60.8017 -93.1483 -23.902 -0.624465 PRESSAVG: 22520 -88.3155 45.6017 -19.0695 8.4927 39.6637 109.795 -110.134 25.7748 25.6871 GPRESSAVG: 22520 -86.5675 43.7748 -17.8525 7.52921 39.2425 107.825 -109.041 26.8405 23.5485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22520 CPU: 66.6512, 0.00284978/step Wall: 66.6512, 0.00284978/step, 0.000221649 hours remaining, 204.058594 MB of memory in use. ENERGY: 22520 381.2666 1107.2019 1782.0012 53.1788 -257639.2950 30779.1659 84.2507 0.0000 10666.3224 -212785.9074 93.1516 -223452.2298 -212750.9356 93.1776 -1.1813 37.8742 529273.1033 -7.6549 -7.9255 PRESSURE: 22560 -193.738 -29.3283 -45.9824 -23.3827 38.5772 39.9013 -114.897 -59.6009 -23.0057 GPRESSURE: 22560 -165.198 10.7781 -41.6183 -43.2237 88.2714 52.904 -129.226 -99.9122 14.3924 PRESSAVG: 22560 -112.119 28.696 52.0948 16.5658 83.8258 71.5457 -61.4442 -31.3204 26.6578 GPRESSAVG: 22560 -110.856 32.0682 53.7543 20.9157 86.828 69.6219 -62.1791 -28.5326 22.9349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22560 CPU: 66.765, 0.0028464/step Wall: 66.765, 0.0028464/step, 0.00018976 hours remaining, 204.058594 MB of memory in use. ENERGY: 22560 359.0618 1132.6891 1783.0245 51.2760 -257468.6286 30641.9150 79.5283 0.0000 10644.8747 -212776.2593 92.9643 -223421.1340 -212741.6805 93.1542 -59.3887 -20.8446 529247.0420 -0.5452 -0.3644 PRESSURE: 22600 -37.9344 1.32076 -73.0129 37.5031 1.08342 80.8178 -29.7747 51.7001 -68.5246 GPRESSURE: 22600 12.4858 -0.633595 -121.138 41.5483 43.2378 32.4055 -19.3488 92.3203 -36.2567 PRESSAVG: 22600 -59.5145 -35.4951 -87.6444 -7.22846 117.434 82.2743 -86.512 18.2049 -67.1084 GPRESSAVG: 22600 -64.3645 -37.7077 -87.9745 -8.75529 114.776 80.5949 -87.7562 16.3631 -59.5473 TIMING: 22600 CPU: 66.8795, 0.00286217/step Wall: 66.8795, 0.00286217/step, 0.000159009 hours remaining, 204.058594 MB of memory in use. ENERGY: 22600 375.5773 1116.4496 1774.9377 54.8713 -257412.2289 30563.6918 76.6391 0.0000 10677.1264 -212772.9356 93.2460 -223450.0620 -212738.8609 93.0543 -35.1252 6.4890 529176.5089 -3.0628 -3.0454 PRESSURE: 22640 -246.517 36.9957 -159.086 60.8074 40.0498 -42.5611 -70.4341 10.0237 -204.356 GPRESSURE: 22640 -179.764 -0.227055 -106.507 65.4724 61.42 -44.9045 -113.17 -8.69048 -166.115 PRESSAVG: 22640 -65.2844 45.2032 -92.1413 72.5581 69.6372 -14.1653 -24.3138 -13.0759 -6.85974 GPRESSAVG: 22640 -59.5853 47.2127 -94.0358 67.5162 68.5529 -8.78249 -26.5384 -13.5838 -12.2453 TIMING: 22640 CPU: 66.9938, 0.00285617/step Wall: 66.9938, 0.00285617/step, 0.000126941 hours remaining, 204.058594 MB of memory in use. ENERGY: 22640 393.0268 1138.8309 1794.2262 53.8945 -257438.4503 30511.7703 80.8775 0.0000 10699.0794 -212766.7447 93.4377 -223465.8241 -212733.0736 93.3694 -136.9409 -94.8197 529154.8588 -0.8357 -1.0926 PRESSURE: 22680 2.65507 92.1055 -103.238 129.602 -46.0926 -39.917 -27.4641 34.25 19.4752 GPRESSURE: 22680 26.0533 121.859 -65.195 82.6036 4.88289 -40.2599 -21.9696 57.2422 77.4565 PRESSAVG: 22680 49.6575 -8.85079 -109.033 24.086 -22.3219 -108.213 -17.5684 -30.7377 24.6793 GPRESSAVG: 22680 48.4185 -9.21389 -108.1 24.4971 -24.1312 -114.01 -13.6677 -26.7942 28.4508 TIMING: 22680 CPU: 67.1074, 0.00284081/step Wall: 67.1074, 0.00284081/step, 9.46938e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 22680 379.5832 1118.6597 1776.2187 57.7136 -257521.3870 30633.5329 81.5372 0.0000 10720.9336 -212753.2082 93.6286 -223474.1418 -212721.1404 93.5133 -7.9874 36.1309 528921.3024 17.3383 17.5794 PRESSURE: 22720 -265.298 91.476 -83.1602 106.81 -191.589 -27.4512 -57.9283 34.828 6.14161 GPRESSURE: 22720 -229.373 49.5938 -5.50232 146.667 -170.143 3.09335 -87.5845 29.1437 65.5629 PRESSAVG: 22720 -69.1385 54.6728 -102.881 84.6411 2.10278 -115.39 -54.465 -44.9379 93.1997 GPRESSAVG: 22720 -69.1592 55.7622 -100.443 86.2722 2.88601 -108.721 -51.409 -50.9925 91.4597 TIMING: 22720 CPU: 67.2216, 0.00285411/step Wall: 67.2216, 0.00285411/step, 6.34247e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 22720 381.4976 1120.0773 1780.2681 52.1084 -257332.8230 30475.1446 81.6900 0.0000 10699.1193 -212742.9177 93.4381 -223442.0370 -212705.6545 93.4510 -150.2483 -111.3177 529502.4846 8.7213 8.3955 PRESSURE: 22760 -85.7864 -124.243 -54.2234 -157.463 120.971 68.9649 -54.6853 81.7582 46.4005 GPRESSURE: 22760 -30.052 -152.915 -42.9297 -73.5205 130.14 85.7912 -50.988 55.1402 106.198 PRESSAVG: 22760 -43.0538 -21.1882 -7.61013 -34.9694 -40.205 -20.2903 -4.95651 11.3631 72.8123 GPRESSAVG: 22760 -44.734 -26.397 -5.99717 -33.9511 -42.4983 -28.8729 -9.13916 18.3906 77.3729 TIMING: 22760 CPU: 67.3343, 0.0028181/step Wall: 67.3343, 0.0028181/step, 3.13122e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 22760 375.7137 1138.5822 1787.1551 55.1457 -257717.5447 30803.7844 81.6166 0.0000 10732.7635 -212742.7834 93.7319 -223475.5469 -212704.4679 93.6564 27.1951 68.7618 528790.1494 -3.4822 -3.2865 PRESSURE: 22800 -237.597 170.411 64.01 128.843 -47.2353 48.2243 12.5661 79.5155 -161.613 GPRESSURE: 22800 -225.61 169.3 85.4067 119.757 11.5549 22.8352 35.2505 95.3919 -110.102 PRESSAVG: 22800 -109.84 44.933 -18.6231 11.2035 68.9461 66.9725 -40.888 80.7998 46.4143 GPRESSAVG: 22800 -110.802 50.0535 -17.3555 12.4367 76.7119 70.214 -38.1257 79.117 40.1211 TIMING: 22800 CPU: 67.4474, 0.00282645/step Wall: 67.4474, 0.00282645/step, 0 hours remaining, 204.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22800 376.3085 1135.4950 1790.9742 54.4008 -257345.3797 30475.8035 77.1399 0.0000 10664.7169 -212770.5409 93.1376 -223435.2578 -212734.0890 93.4277 -148.8150 -108.0524 529146.2828 1.8402 2.0104 TCL: Setting parameter langevintemp to 97 TCL: Setting parameter langevinpistontemp to 97 TCL: Running for 600 steps PRESSURE: 22800 -235.566 170.201 64.6571 128.633 -46.8784 47.4715 13.2133 78.7628 -161.684 GPRESSURE: 22800 -225.508 169.244 85.2935 119.701 11.6944 22.8384 35.1375 95.3952 -109.923 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: 22800 376.3085 1135.4950 1790.9742 54.4008 -257345.3803 30475.8035 77.1399 0.0000 10664.3937 -212770.8648 93.1348 -223435.2585 -212736.5051 93.1348 -148.0428 -107.9120 529146.2828 -148.0428 -107.9120 PRESSURE: 22840 -158.552 -56.7974 102.933 -65.4543 -61.1227 37.4181 -24.8354 83.2322 -198.852 GPRESSURE: 22840 -128.545 -57.7064 79.42 -68.6925 -37.6294 -19.4235 -59.1778 122.382 -129.286 PRESSAVG: 22840 -82.8247 32.1029 57.6958 5.92744 111.439 -34.6529 -38.0149 14.3577 -19.5482 GPRESSAVG: 22840 -82.8138 22.859 55.3582 8.96455 107.743 -36.9517 -36.4803 12.3523 -15.6874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22840 CPU: 67.5669, 0.00282069/step Wall: 67.5669, 0.00282068/step, 0.000438773 hours remaining, 204.058594 MB of memory in use. ENERGY: 22840 369.7434 1150.8606 1796.1429 52.0316 -257299.6149 30466.4201 76.7927 0.0000 10636.0389 -212751.5847 92.8872 -223387.6237 -212715.6758 93.1731 -139.5089 -98.4868 529527.8975 3.0220 3.0807 PRESSURE: 22880 -57.1117 117.226 42.3305 117.202 -59.3951 35.0075 -89.1763 87.5091 -174.46 GPRESSURE: 22880 -44.7855 134.606 93.7094 91.9689 9.82154 42.8121 -132.796 68.3609 -138.232 PRESSAVG: 22880 -17.8664 21.1568 71.7931 18.5695 100.461 34.9646 -61.9202 74.9514 -51.846 GPRESSAVG: 22880 -20.3708 25.1287 71.2943 14.268 100.949 38.0499 -66.9034 75.7049 -50.3568 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22880 CPU: 67.6801, 0.00282998/step Wall: 67.6801, 0.00282998/step, 0.000408776 hours remaining, 204.058594 MB of memory in use. ENERGY: 22880 367.2206 1142.7371 1787.7666 54.7963 -257405.5524 30524.9544 78.1843 0.0000 10721.9756 -212727.9175 93.6377 -223449.8931 -212692.9524 93.4681 -96.9890 -57.7321 529587.1413 10.2495 10.0740 PRESSURE: 22920 125.208 156.079 121.516 135.39 104.734 -68.8204 12.6684 -35.5637 265.965 GPRESSURE: 22920 175.204 185.2 148.477 146.242 134.256 -75.3 10.9371 -53.6803 321.095 PRESSAVG: 22920 15.3276 123.4 103.556 114.396 -51.3008 -35.1251 -20.2176 8.57151 17.3228 GPRESSAVG: 22920 16.8342 122.853 104.327 122.308 -53.2921 -35.2773 -19.3905 5.28357 18.1893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22920 CPU: 67.7932, 0.00282899/step Wall: 67.7932, 0.00282899/step, 0.000377199 hours remaining, 204.058594 MB of memory in use. ENERGY: 22920 371.3024 1116.0238 1781.8341 57.2871 -257942.3915 31050.4342 76.2126 0.0000 10754.2339 -212735.0634 93.9194 -223489.2973 -212700.8131 93.6984 165.3023 210.1850 528880.8600 -6.2168 -6.0895 PRESSURE: 22960 115.033 54.7697 -38.4333 15.0689 40.4544 -0.936049 -111.365 -38.0043 196.729 GPRESSURE: 22960 179.154 83.3751 58.4426 2.05043 83.7679 10.6246 -142.534 -68.5195 211.351 PRESSAVG: 22960 -56.9186 99.5103 -34.077 76.476 17.4985 -9.28337 -118.18 -2.58916 80.8136 GPRESSAVG: 22960 -57.9296 105.463 -30.4995 68.2284 20.3975 -9.24547 -120.187 0.366836 78.0773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22960 CPU: 67.9067, 0.00283625/step Wall: 67.9067, 0.00283625/step, 0.000346653 hours remaining, 204.058594 MB of memory in use. ENERGY: 22960 368.8638 1147.3851 1797.7760 54.6036 -257700.1106 30814.3997 73.2848 0.0000 10722.1761 -212721.6215 93.6394 -223443.7977 -212687.6948 93.7843 117.4054 158.0911 529093.5108 13.7978 13.5151 WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES PRESSURE: 23000 -228.828 246.904 -119.391 173.373 -142.612 143.781 -127.017 104.708 -11.9491 GPRESSURE: 23000 -196.025 229.523 -142.832 167.573 -106.17 159.931 -134.6 117.648 42.4742 PRESSAVG: 23000 -62.4485 124.211 -29.9317 53.4592 -94.7135 76.4449 -74.1457 28.9408 93.7077 GPRESSAVG: 23000 -59.31 128.702 -36.9086 49.7976 -96.1279 77.7419 -69.3747 32.877 92.3167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23000 CPU: 68.1737, 0.0066757/step Wall: 68.1737, 0.0066757/step, 0.000741745 hours remaining, 204.058594 MB of memory in use. ENERGY: 23000 372.4388 1133.0714 1803.8667 54.1290 -257346.0164 30496.7002 78.9436 0.0000 10709.8168 -212697.0498 93.5315 -223406.8666 -212661.2757 93.6352 -127.7963 -86.5736 529535.2256 -21.1514 -21.0404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 PRESSURE: 23040 -255.492 87.518 -62.3696 29.3009 -154.546 29.1264 -24.0957 -26.7793 -134.959 GPRESSURE: 23040 -190.561 67.1885 -74.8841 18.935 -144.549 42.8914 -19.1829 -67.9709 -94.9757 PRESSAVG: 23040 -64.1727 178.502 -93.9907 118.95 44.1682 26.5712 -71.9489 -22.137 17.6128 GPRESSAVG: 23040 -62.4577 168.923 -90.3985 126.082 43.5834 29.1735 -71.3712 -26.0933 15.8989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23040 CPU: 68.364, 0.00475707/step Wall: 68.364, 0.00475707/step, 0.000475707 hours remaining, 204.058594 MB of memory in use. ENERGY: 23040 381.7705 1139.8964 1774.4228 56.0113 -257412.0990 30505.7531 85.0906 0.0000 10780.6585 -212688.4958 94.1502 -223469.1543 -212652.5846 93.8229 -181.6657 -143.3619 529532.0241 -0.7972 -0.9918 PRESSURE: 23080 27.2541 122.153 -74.7179 97.7304 29.5499 48.1615 37.2664 -60.7104 -163.173 GPRESSURE: 23080 49.0612 100.552 -104.309 107.285 85.8334 29.3449 56.1521 -95.5002 -124.344 PRESSAVG: 23080 -17.2789 93.4218 -63.8481 44.8318 5.4452 109.764 6.06195 20.6062 25.0537 GPRESSAVG: 23080 -17.3667 100.516 -64.8792 39.9503 3.59672 103.139 3.0041 21.7502 26.7765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23080 CPU: 68.4783, 0.00285762/step Wall: 68.4783, 0.00285763/step, 0.000254011 hours remaining, 204.058594 MB of memory in use. ENERGY: 23080 372.2692 1129.5495 1783.3414 59.1823 -257603.5953 30766.1848 89.0277 0.0000 10722.1241 -212681.9163 93.6390 -223404.0403 -212647.9694 93.8090 -35.4563 3.5167 529316.9339 4.4067 4.3355 PRESSURE: 23120 -199.819 86.9166 -109.361 80.4858 58.0735 15.8045 -19.9862 -49.3802 -114.71 GPRESSURE: 23120 -154.8 40.9025 -121.637 108.306 106.273 65.0748 0.89046 -115.056 -90.8887 PRESSAVG: 23120 14.9525 45.6885 -223.238 31.4691 127.817 -10.3364 -114.748 -105.287 -68.4868 GPRESSAVG: 23120 12.9439 47.7319 -223.773 32.9795 129.428 -9.26007 -112.929 -111.03 -68.1209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23120 CPU: 68.5918, 0.00283765/step Wall: 68.5918, 0.00283765/step, 0.000220706 hours remaining, 204.058594 MB of memory in use. ENERGY: 23120 371.1265 1103.3783 1795.5797 54.9415 -257535.3767 30633.0554 82.4103 0.0000 10858.1752 -212636.7098 94.8271 -223494.8850 -212599.1223 94.1487 -85.4850 -46.4719 529497.1346 24.7609 24.7504 PRESSURE: 23160 -100.101 -25.8307 -98.9929 -15.9801 86.9198 -77.8607 -97.8035 -60.5566 -33.2106 GPRESSURE: 23160 -70.7471 26.3352 -71.5908 -19.7354 138.875 -74.9557 -72.7626 -57.9486 12.7797 PRESSAVG: 23160 -91.8448 -3.65887 -2.8853 -4.48488 88.7688 -26.2629 51.0787 -46.8098 -61.2715 GPRESSAVG: 23160 -90.8262 -7.01425 -0.739205 -1.11662 88.6216 -29.7671 54.5491 -41.3692 -61.7028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23160 CPU: 68.7064, 0.0028649/step Wall: 68.7064, 0.0028649/step, 0.000190993 hours remaining, 204.058594 MB of memory in use. ENERGY: 23160 379.6861 1127.9266 1781.4902 56.3788 -257534.8576 30677.2632 76.0865 0.0000 10800.6192 -212635.4070 94.3245 -223436.0262 -212598.2421 94.0553 -15.4638 26.9691 529416.3389 -21.4492 -21.3025 PRESSURE: 23200 -167.41 5.36594 49.6892 15.888 -53.0056 147.898 -31.9801 186.222 -193.362 GPRESSURE: 23200 -150.189 -6.74344 51.9274 46.8005 -1.71941 176.931 -16.9466 149.058 -139.812 PRESSAVG: 23200 -49.5936 33.086 -64.9664 50.634 121.583 18.3292 -112.607 53.9229 -52.1388 GPRESSAVG: 23200 -48.2203 36.3963 -62.0859 48.2871 117.739 25.004 -119.963 50.2481 -49.9415 TIMING: 23200 CPU: 68.8202, 0.00284597/step Wall: 68.8202, 0.00284597/step, 0.000158109 hours remaining, 204.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23200 375.9089 1116.9499 1802.8417 56.0417 -257366.4213 30528.9803 78.4610 0.0000 10798.3984 -212608.8394 94.3051 -223407.2378 -212573.3646 94.3116 -137.9259 -97.2400 529857.4610 6.6168 6.5257 PRESSURE: 23240 -61.6228 67.2157 -36.6434 50.5118 -72.6602 -17.3874 -150.594 -4.26287 4.97574 GPRESSURE: 23240 -19.074 122.95 -10.1596 27.8251 -19.7572 -19.5693 -144.741 36.59 34.8304 PRESSAVG: 23240 -40.3476 -17.3412 19.8797 -21.1377 34.2527 49.3148 -83.6814 72.9961 5.44409 GPRESSAVG: 23240 -42.6431 -20.0688 12.4565 -20.0718 36.2088 52.0851 -79.8096 79.401 5.73368 TIMING: 23240 CPU: 68.9342, 0.00284924/step Wall: 68.9342, 0.00284924/step, 0.000126633 hours remaining, 204.058594 MB of memory in use. ENERGY: 23240 370.1386 1118.5126 1789.2719 57.9140 -257345.4436 30580.6422 81.5838 0.0000 10737.8815 -212609.4990 93.7766 -223347.3804 -212575.5672 94.0658 -43.1024 -1.3336 529335.3701 -0.2169 -0.2336 PRESSURE: 23280 -21.9346 74.144 -3.44852 66.2986 -107.243 72.6686 -92.6182 94.8281 -41.2415 GPRESSURE: 23280 21.6872 86.5092 6.0459 44.6397 -83.4484 38.7028 -54.6262 74.3562 17.1427 PRESSAVG: 23280 -27.3653 104.508 40.0467 89.6918 -37.6896 100.276 -69.361 126.797 77.0413 GPRESSAVG: 23280 -24.297 103.106 38.829 91.265 -36.3639 98.0684 -66.0334 122.397 73.229 TIMING: 23280 CPU: 69.0476, 0.00283551/step Wall: 69.0476, 0.00283551/step, 9.4517e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 23280 376.6878 1147.1498 1789.0889 57.2312 -257450.3235 30552.4683 78.4249 0.0000 10848.1553 -212601.1173 94.7396 -223449.2726 -212566.1833 94.3565 -56.8063 -14.8728 529153.8502 3.9955 4.1894 PRESSURE: 23320 -54.8265 137.04 -33.9101 146.695 -149.805 70.4481 -61.6011 45.9949 -35.7973 GPRESSURE: 23320 -29.342 126.478 -10.0267 126.148 -76.1569 106.295 -12.9967 57.0457 -16.9391 PRESSAVG: 23320 0.295968 42.8374 9.69746 44.3756 21.0443 -59.1482 -39.7981 -62.0444 -8.85811 GPRESSAVG: 23320 -1.27895 40.6957 15.0085 43.2224 22.1176 -58.9224 -38.6691 -60.9179 -8.3116 TIMING: 23320 CPU: 69.1614, 0.00284524/step Wall: 69.1614, 0.00284523/step, 6.32274e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 23320 368.2072 1109.6185 1786.3808 56.9183 -257365.2718 30532.4933 81.2419 0.0000 10830.2937 -212600.1182 94.5836 -223430.4119 -212564.1680 94.4117 -80.1429 -40.8127 529123.4574 4.1607 4.1757 PRESSURE: 23360 123.197 -145.399 -55.0623 -114.53 145.001 72.8426 -38.4974 35.5702 33.0362 GPRESSURE: 23360 169.875 -186.281 -103.115 -95.3002 165.115 41.1039 -49.1655 24.4505 87.0317 PRESSAVG: 23360 -22.8098 95.6989 -58.1778 114.953 -7.2272 134.351 -58.7602 97.3945 7.19707 GPRESSAVG: 23360 -23.719 100.399 -57.5475 112.438 -7.46504 140.598 -63.0831 93.9307 8.40001 TIMING: 23360 CPU: 69.2749, 0.00283646/step Wall: 69.2749, 0.00283646/step, 3.15162e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 23360 368.5268 1129.3440 1779.1296 57.5745 -257661.3572 30860.6420 83.6871 0.0000 10795.8021 -212586.6512 94.2824 -223382.4533 -212551.8532 94.2953 100.4114 140.6739 528668.9356 -7.6133 -7.5947 PRESSURE: 23400 113.778 140.691 -88.1573 157.737 149.828 7.78703 -100.76 -50.935 -104.36 GPRESSURE: 23400 153.385 98.1839 -123.202 229.702 187.389 -26.3153 -98.5017 -36.224 -67.5942 PRESSAVG: 23400 31.7107 -36.4144 -61.6188 -13.7334 78.622 -41.2996 -64.84 -90.4603 -98.184 GPRESSAVG: 23400 31.0573 -32.0624 -68.3026 -16.9524 79.1445 -54.0236 -65.1693 -84.4659 -97.4099 TIMING: 23400 CPU: 69.3884, 0.0028365/step Wall: 69.3884, 0.0028365/step, 0 hours remaining, 204.058594 MB of memory in use. ENERGY: 23400 373.1674 1120.7918 1785.4675 56.7423 -257623.1923 30766.8111 76.4783 0.0000 10848.1433 -212595.5906 94.7395 -223443.7339 -212561.2592 94.3930 53.0819 91.0602 528550.0796 4.0496 4.2640 TCL: Setting parameter langevintemp to 98 TCL: Setting parameter langevinpistontemp to 98 TCL: Running for 600 steps PRESSURE: 23400 110.452 139.926 -87.5206 156.973 148.982 8.23545 -100.123 -50.4865 -105.942 GPRESSURE: 23400 153.224 98.0677 -122.959 229.587 187.489 -26.3251 -98.2589 -36.2337 -67.5741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 23400 373.1674 1120.7918 1785.4675 56.7423 -257623.1925 30766.8111 76.4783 0.0000 10847.8225 -212595.9116 94.7367 -223443.7341 -212561.2592 94.7367 51.1642 91.0462 528550.0796 51.1642 91.0462 PRESSURE: 23440 91.7954 -5.10487 -138.545 -4.63233 -101.626 -43.6377 -104.989 -111.375 -224.902 GPRESSURE: 23440 136.295 -25.6479 -199.175 -7.76477 -87.7233 -31.7888 -80.3393 -166.234 -157.649 PRESSAVG: 23440 78.5733 53.1974 -115.582 65.309 45.4203 -12.532 -95.4687 -72.9425 -72.1642 GPRESSAVG: 23440 83.2156 48.3123 -114.925 68.1381 42.1943 -1.40911 -94.1653 -80.0791 -73.2811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23440 CPU: 69.5101, 0.00287658/step Wall: 69.5101, 0.00287658/step, 0.000447468 hours remaining, 204.058594 MB of memory in use. ENERGY: 23440 370.9441 1157.0643 1797.8891 58.4079 -257504.7765 30578.2212 80.2465 0.0000 10869.0686 -212592.9347 94.9223 -223462.0033 -212556.6518 94.3819 -78.2441 -36.3591 528696.5680 17.2765 17.3763 PRESSURE: 23480 -62.3151 147.841 -99.3411 133.485 -22.0875 -103.386 -87.1712 -182.817 -104.726 GPRESSURE: 23480 -9.67826 148.882 -85.0105 150.281 9.82519 -111.712 -102.369 -169.697 -64.1974 PRESSAVG: 23480 20.1483 84.4097 -71.5665 80.7723 42.1063 -3.05485 -56.682 -79.5425 -77.7641 GPRESSAVG: 23480 16.6858 83.6131 -72.5255 83.6579 47.0998 -8.4274 -55.8098 -79.5356 -79.2907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23480 CPU: 69.6232, 0.00282737/step Wall: 69.6232, 0.00282736/step, 0.000408397 hours remaining, 204.058594 MB of memory in use. ENERGY: 23480 354.5487 1145.3142 1796.4438 55.2955 -257407.8439 30540.7001 80.2407 0.0000 10839.7611 -212595.5398 94.6663 -223435.3008 -212558.5827 94.4594 -63.0428 -21.3502 528995.4042 -5.1698 -5.1684 PRESSURE: 23520 -30.7461 110.062 -60.4093 69.1151 -72.7866 129.362 -57.8791 64.218 90.1034 GPRESSURE: 23520 -23.8474 106.158 -76.2337 8.68205 -18.7959 103.301 -38.7942 96.265 157.757 PRESSAVG: 23520 -18.0651 63.6412 -62.5141 31.6583 -37.3244 47.7386 -54.1397 -23.1658 57.4003 GPRESSAVG: 23520 -17.8514 63.2526 -51.5108 25.5983 -37.77 47.3667 -55.7101 -24.5857 58.0895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23520 CPU: 69.7376, 0.00285973/step Wall: 69.7376, 0.00285973/step, 0.000381297 hours remaining, 204.058594 MB of memory in use. ENERGY: 23520 363.6235 1126.2399 1797.1024 52.4330 -257461.6903 30653.0937 79.9918 0.0000 10814.4305 -212574.7754 94.4451 -223389.2059 -212539.7089 94.5071 -4.4764 38.3713 528986.7055 0.6703 0.8227 PRESSURE: 23560 14.3712 79.6071 -168.512 43.3976 20.1183 -7.03331 -156.436 11.2114 174.341 GPRESSURE: 23560 78.4287 160.077 -113.94 -4.51893 49.4681 -29.3416 -209.544 -26.363 207.12 PRESSAVG: 23560 25.7952 121.079 -53.611 87.9134 10.0527 24.7861 -41.4862 0.0849071 32.2461 GPRESSAVG: 23560 27.7901 121.764 -54.6459 88.8682 11.3644 19.8193 -42.8274 7.12869 28.8864 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23560 CPU: 69.8509, 0.00283196/step Wall: 69.8509, 0.00283196/step, 0.000346128 hours remaining, 204.058594 MB of memory in use. ENERGY: 23560 389.9432 1144.0141 1792.8428 55.3640 -257635.4503 30773.4939 82.5735 0.0000 10809.8442 -212587.3746 94.4051 -223397.2188 -212554.7902 94.6275 69.6101 111.6723 528865.4213 22.6980 22.6803 PRESSURE: 23600 -45.1368 139.16 11.5502 87.7699 48.0893 -132.767 -60.424 -43.902 56.4764 GPRESSURE: 23600 -26.8889 100.443 16.235 111.157 109.709 -114.891 -49.7822 -38.1164 107.568 PRESSAVG: 23600 -97.1466 77.762 -82.7839 33.9031 -15.4853 -18.5934 -115.916 48.1407 10.3464 GPRESSAVG: 23600 -101.213 73.7845 -80.8804 34.8901 -20.17 -15.4888 -112.858 45.7545 18.0309 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23600 CPU: 69.9656, 0.00286795/step Wall: 69.9656, 0.00286795/step, 0.000318662 hours remaining, 204.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23600 381.3302 1147.0919 1789.4196 63.4720 -257561.2053 30651.3281 83.5012 0.0000 10887.9835 -212557.0788 95.0875 -223445.0624 -212520.7699 94.5258 19.8096 63.4626 528992.3146 -34.0952 -34.4507 PRESSURE: 23640 -109.262 85.8342 11.0689 18.8892 -188.262 87.1191 -79.114 113.496 -35.139 GPRESSURE: 23640 -98.4568 88.0718 44.5185 36.3351 -155.543 157.207 -117.068 74.5817 41.5851 PRESSAVG: 23640 29.8513 61.0896 -40.9258 1.51791 -52.8348 50.6289 -118.993 120.643 46.883 GPRESSAVG: 23640 30.0677 67.3117 -41.7036 1.26388 -50.347 52.9661 -120.867 117.511 44.9051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23640 CPU: 70.0795, 0.00284796/step Wall: 70.0795, 0.00284795/step, 0.000284795 hours remaining, 204.058594 MB of memory in use. ENERGY: 23640 387.0208 1120.9894 1782.5970 57.6818 -257370.6559 30519.6299 80.0918 0.0000 10887.5562 -212535.0891 95.0837 -223422.6452 -212498.2937 94.8746 -110.8877 -70.8048 529115.8276 7.9665 8.2086 PRESSURE: 23680 63.6494 109.072 -44.6207 64.0981 53.1177 162.252 -107.414 67.0406 -16.5032 GPRESSURE: 23680 113.026 226.637 -16.329 -1.93186 118.086 192.958 -97.6384 13.6549 -9.36101 PRESSAVG: 23680 18.1384 89.7678 75.166 36.9114 69.6738 -2.03094 -14.8016 -45.3257 -45.7934 GPRESSAVG: 23680 18.4944 91.631 67.4063 37.537 68.1015 -6.78113 -10.7688 -42.7071 -44.4268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23680 CPU: 70.1937, 0.00285429/step Wall: 70.1937, 0.00285429/step, 0.000253715 hours remaining, 204.058594 MB of memory in use. ENERGY: 23680 390.4436 1141.8118 1781.3934 60.1478 -257543.8534 30746.1056 83.9457 0.0000 10819.9986 -212520.0068 94.4937 -223340.0054 -212484.3174 94.5792 33.4213 73.9168 528788.8713 14.0062 14.0564 PRESSURE: 23720 52.5447 135.291 37.801 110.88 -7.19651 60.5733 54.8889 -70.1779 -78.5613 GPRESSURE: 23720 91.2465 187.048 67.4948 14.4789 34.7534 104.134 50.9083 -136.263 -40.1565 PRESSAVG: 23720 62.6443 118.882 -66.6344 75.4113 -33.7725 146.283 -87.4939 26.2793 -42.6351 GPRESSAVG: 23720 63.9623 118.019 -63.149 74.7867 -31.7422 154.11 -94.837 22.2211 -45.5933 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23720 CPU: 70.3083, 0.00286454/step Wall: 70.3083, 0.00286454/step, 0.000222798 hours remaining, 204.058594 MB of memory in use. ENERGY: 23720 367.4640 1094.4785 1780.7557 58.0447 -257340.2952 30552.3307 82.9492 0.0000 10887.1770 -212517.0953 95.0804 -223404.2723 -212484.2402 94.7352 -11.0710 28.6145 528961.3207 -4.5878 -4.4577 PRESSURE: 23760 -112.607 32.6824 -60.6975 47.5478 -254.619 165.145 -51.474 91.8212 -115.628 GPRESSURE: 23760 -61.6163 46.6682 -64.6762 67.3819 -205.374 209.041 -39.4415 94.328 -91.5395 PRESSAVG: 23760 20.9476 48.4097 -38.9551 53.3825 10.794 102.648 -13.9935 -1.44777 -44.7653 GPRESSAVG: 23760 19.2604 47.4134 -39.7102 55.9982 10.2898 93.0111 -11.5361 2.45451 -43.0725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23760 CPU: 70.4219, 0.00284159/step Wall: 70.4219, 0.00284159/step, 0.00018944 hours remaining, 204.058594 MB of memory in use. ENERGY: 23760 364.5957 1127.4599 1779.6719 55.9711 -257143.4445 30407.1973 80.0378 0.0000 10835.6537 -212492.8572 94.6305 -223328.5109 -212456.4493 95.0933 -160.9513 -119.5100 529243.7391 -4.3412 -4.5075 PRESSURE: 23800 -81.3615 67 -121.064 81.6811 -50.6911 169.495 -135.302 112.113 -144.648 GPRESSURE: 23800 -75.5051 77.2981 -88.7872 -5.23179 2.61274 160.921 -126.656 107.96 -78.954 PRESSAVG: 23800 52.4478 4.97263 -71.9004 18.565 -45.6291 106.639 -81.1242 42.8854 -3.18616 GPRESSAVG: 23800 50.1827 0.472184 -69.4303 23.6534 -43.7628 113.255 -78.4569 43.9044 -2.21244 TIMING: 23800 CPU: 70.5348, 0.00282179/step Wall: 70.5348, 0.00282179/step, 0.000156766 hours remaining, 204.058594 MB of memory in use. ENERGY: 23800 377.5135 1126.5607 1769.8613 51.2568 -257301.3493 30550.2920 75.9126 0.0000 10857.1277 -212492.8247 94.8180 -223349.9524 -212456.6597 94.9676 -92.2336 -50.6155 529161.4743 1.2108 1.4025 PRESSURE: 23840 68.5533 106.156 0.738439 104.893 132.099 -86.1453 -11.6394 -95.1028 -17.5657 GPRESSURE: 23840 109.685 172.657 40.22 95.9788 144.507 -81.7889 -51.9007 -58.3887 45.4113 PRESSAVG: 23840 19.5796 49.1285 -22.7471 59.5934 91.4845 48.6156 -35.6914 15.3269 -119.639 GPRESSAVG: 23840 22.156 51.0071 -21.34 58.7785 87.4549 49.0749 -37.899 16.6553 -117.91 TIMING: 23840 CPU: 70.6497, 0.00287085/step Wall: 70.6497, 0.00287085/step, 0.000127593 hours remaining, 204.058594 MB of memory in use. ENERGY: 23840 382.0884 1119.6942 1782.6662 58.3190 -257568.8728 30855.7070 70.4542 0.0000 10842.4153 -212457.5285 94.6895 -223299.9438 -212424.7512 94.9537 61.0288 99.8678 528816.8201 -2.8582 -2.7664 PRESSURE: 23880 -2.7737 11.5711 -7.37503 3.10394 -10.4087 -51.8455 -53.4605 -22.5069 54.5472 GPRESSURE: 23880 34.6196 -11.0382 48.7869 -29.508 51.0813 -95.1264 -31.1267 7.85934 82.4472 PRESSAVG: 23880 11.9488 103.293 -37.1841 90.3282 12.399 -13.5097 -74.0722 -0.764018 -6.34812 GPRESSAVG: 23880 14.5277 104.454 -36.2697 87.3767 14.9909 -13.8877 -75.496 -1.62313 -11.7194 TIMING: 23880 CPU: 70.7646, 0.00287342/step Wall: 70.7646, 0.00287342/step, 9.57805e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 23880 366.0548 1114.4348 1773.9346 57.3746 -257343.4382 30635.1512 74.7846 0.0000 10858.0685 -212463.6351 94.8262 -223321.7035 -212427.2529 95.1450 13.7882 56.0494 528810.0358 5.9999 5.9331 PRESSURE: 23920 41.6456 170.506 -12.2065 161.637 118.479 152.094 -74.5236 124.848 110.791 GPRESSURE: 23920 53.1644 195.913 32.1967 112.36 162.756 149.038 -92.9945 104.23 178.497 PRESSAVG: 23920 -40.0269 52.8273 -26.8042 51.9465 -44.3446 96.3676 -71.5308 99.4964 24.8561 GPRESSAVG: 23920 -44.0094 53.4606 -34.1782 45.5462 -42.4593 93.3722 -65.4338 98.2593 26.8099 TIMING: 23920 CPU: 70.8793, 0.00286664/step Wall: 70.8793, 0.00286664/step, 6.37031e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 23920 347.9414 1158.7737 1784.6908 62.9786 -257394.0124 30707.0641 79.7995 0.0000 10810.2632 -212442.5010 94.4087 -223252.7642 -212408.6857 95.1274 90.3055 131.4725 529082.5538 -19.8384 -19.8863 PRESSURE: 23960 27.4052 156.3 -54.3921 92.8864 -25.695 -0.845364 -105.894 -37.8223 -52.1748 GPRESSURE: 23960 57.3704 180.846 14.2255 100.622 37.7466 19.8151 -114.427 -47.97 -18.9353 PRESSAVG: 23960 -35.5935 83.6607 14.7375 46.4548 -25.7369 77.9228 -53.859 41.7855 20.5565 GPRESSAVG: 23960 -31.0784 87.4748 24.0155 53.5668 -29.4791 75.5633 -57.9591 45.577 19.0369 TIMING: 23960 CPU: 70.9931, 0.00284492/step Wall: 70.9931, 0.00284492/step, 3.16102e-05 hours remaining, 204.058594 MB of memory in use. ENERGY: 23960 380.0353 1120.9770 1784.6442 60.5540 -257431.4692 30639.7566 81.3687 0.0000 10937.0287 -212427.1047 95.5158 -223364.1335 -212391.5388 95.3601 -16.8215 25.3939 528884.4131 -13.5913 -13.8402 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES PRESSURE: 24000 -48.7432 -7.87016 -81.0233 -83.1442 36.214 130 -80.1912 98.3284 -22.2917 GPRESSURE: 24000 -1.142 -40.5996 -61.7973 -74.3354 56.7553 63.0597 -72.3843 81.5665 26.5019 PRESSAVG: 24000 -7.58982 116.237 -38.4078 40.5831 21.821 1.18319 -53.4086 -32.0649 47.6543 GPRESSAVG: 24000 -10.0443 111.386 -46.5916 37.0235 24.152 -3.81699 -51.2069 -29.2958 47.4803 TIMING: 24000 CPU: 71.1328, 0.00349276/step Wall: 71.1328, 0.00349276/step, 0 hours remaining, 204.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 389.1540 1109.1498 1790.1278 53.4065 -257478.2794 30727.5257 81.7627 0.0000 10919.9661 -212407.1868 95.3668 -223327.1528 -212371.3297 95.3352 -11.6070 27.3717 529029.6286 20.6285 20.5293 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 -50.59 -10.0696 -81.6536 -85.3435 37.3161 128.671 -80.8216 96.9993 -25.0212 GPRESSURE: 24000 -1.05819 -40.5913 -61.9195 -74.3269 56.7152 62.962 -72.5065 81.4685 26.8818 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 389.1540 1109.1498 1790.1278 53.4065 -257478.2803 30727.5257 81.7627 0.0000 10919.6373 -212407.5164 95.3639 -223327.1536 -212373.1705 95.3639 -12.7650 27.5129 529029.6286 -12.7650 27.5129 PRESSURE: 24040 59.2652 34.4267 -36.6876 -12.7762 -209.456 -95.847 -58.6291 -113.96 -294.157 GPRESSURE: 24040 103.177 17.2727 -5.63699 -18.1794 -169.687 -61.713 -31.7378 -108.993 -253.158 PRESSAVG: 24040 -13.1959 23.5356 -64.1119 -32.796 -1.82648 22.1085 -74.621 -2.30498 -27.578 GPRESSAVG: 24040 -10.3172 14.1758 -63.5603 -26.5255 -2.12976 36.3477 -74.1604 -13.6862 -29.8417 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24040 CPU: 71.2594, 0.00286036/step Wall: 71.2594, 0.00286036/step, 0.000444944 hours remaining, 204.058594 MB of memory in use. ENERGY: 24040 376.7986 1125.6150 1777.5690 55.7768 -257232.1142 30479.0114 85.0441 0.0000 10943.7868 -212388.5125 95.5748 -223332.2993 -212353.1539 95.2159 -148.1161 -106.5560 529397.0498 -14.2001 -14.0962 PRESSURE: 24080 -126.894 33.6932 -9.66018 24.447 89.9012 -97.7762 -29.5975 -144.034 -177.102 GPRESSURE: 24080 -98.682 45.9538 30.954 21.8949 146.624 -78.4252 -82.311 -135.133 -142.683 PRESSAVG: 24080 13.0215 36.8746 -38.621 7.89453 -47.2878 -6.50125 -58.7628 -42.5723 27.7983 GPRESSAVG: 24080 8.71162 46.3074 -42.8591 0.292874 -45.4802 -13.7383 -57.8952 -36.862 29.5708 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24080 CPU: 71.373, 0.00283991/step Wall: 71.373, 0.00283991/step, 0.000410209 hours remaining, 204.058594 MB of memory in use. ENERGY: 24080 356.0111 1141.7575 1788.8462 50.4599 -257200.5875 30478.3753 83.0900 0.0000 10948.5019 -212353.5455 95.6160 -223302.0475 -212317.7762 95.6658 -71.3648 -31.5803 529462.3337 -2.1560 -2.3993 PRESSURE: 24120 57.5247 -122.477 -70.6836 -105.267 121.595 45.9926 -67.4407 -52.7856 143.653 GPRESSURE: 24120 96.8182 -75.7818 -80.1082 -105.279 172.748 -24.8046 -81.8374 -29.5063 182.586 PRESSAVG: 24120 -7.32221 -12.422 -73.3857 -10.0528 90.1307 -63.0655 -76.4061 -126.814 -82.4184 GPRESSAVG: 24120 -8.35892 -14.2031 -65.2992 -10.0418 89.4422 -61.0293 -80.0179 -130.171 -81.0068 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24120 CPU: 71.4874, 0.00286172/step Wall: 71.4874, 0.00286172/step, 0.000381563 hours remaining, 204.058594 MB of memory in use. ENERGY: 24120 362.2165 1125.0782 1808.1911 53.1438 -257564.6853 30872.4988 83.9127 0.0000 10944.7097 -212314.9344 95.5829 -223259.6441 -212278.8581 95.6826 107.5908 150.7175 529054.7216 0.1300 0.0255 PRESSURE: 24160 -134.795 25.0301 143.11 47.1358 -70.3605 63.3291 95.5617 -66.1071 -198.032 GPRESSURE: 24160 -81.865 28.8749 91.1637 51.3178 -13.7781 50.9819 136.198 -59.2182 -178.309 PRESSAVG: 24160 12.9977 -33.6661 -24.4093 -9.76222 51.4119 114.856 -51.9342 -12.7115 -51.0796 GPRESSAVG: 24160 16.0673 -33.9747 -25.5445 -6.27356 50.5331 111.849 -51.8987 -12.3094 -53.6484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24160 CPU: 71.6006, 0.00282934/step Wall: 71.6006, 0.00282934/step, 0.000345808 hours remaining, 204.058594 MB of memory in use. ENERGY: 24160 374.6274 1127.1063 1796.2268 55.9986 -257179.1023 30476.0957 86.4268 0.0000 10980.3758 -212282.2448 95.8944 -223262.6206 -212244.9285 95.6765 -134.3961 -91.3174 529511.1499 4.4433 4.3173 PRESSURE: 24200 30.486 49.3067 38.7419 61.1015 38.3814 78.9915 -27.5854 -2.16151 -112.704 GPRESSURE: 24200 107.163 -13.4404 38.2591 47.1679 70.5422 38.917 6.86922 -23.2994 -91.0326 PRESSAVG: 24200 68.0832 63.1911 23.8629 77.6566 -41.1557 118.541 -35.3614 4.27231 -33.7051 GPRESSAVG: 24200 68.8015 63.7902 23.1034 69.3207 -40.3559 119.345 -35.9145 4.6517 -34.8242 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24200 CPU: 71.7139, 0.00283154/step Wall: 71.7139, 0.00283154/step, 0.000314616 hours remaining, 204.058594 MB of memory in use. ENERGY: 24200 375.4634 1128.9729 1803.4630 56.7542 -257387.4549 30670.4499 78.4326 0.0000 11000.6405 -212273.2784 96.0713 -223273.9189 -212241.4504 96.0414 -14.6122 28.8909 529288.2206 -2.2592 -2.1262 PRESSURE: 24240 -19.4786 -18.1239 -56.6101 -34.297 -30.2353 38.7468 -65.0338 39.8562 -71.8629 GPRESSURE: 24240 11.3401 0.774123 -75.3322 -24.2932 29.7268 29.9564 -81.3064 54.8806 -34.456 PRESSAVG: 24240 -25.5667 8.37527 -62.331 2.5592 21.3771 48.8825 -98.6076 12.5216 -47.5432 GPRESSAVG: 24240 -27.33 9.21429 -61.7698 6.90449 19.8297 49.1313 -100.021 10.9406 -44.7107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24240 CPU: 71.828, 0.00285238/step Wall: 71.828, 0.00285238/step, 0.000285238 hours remaining, 204.058594 MB of memory in use. ENERGY: 24240 354.3865 1125.0478 1786.2258 56.6275 -257199.0043 30501.9355 74.4803 0.0000 11025.3339 -212274.9671 96.2870 -223300.3010 -212240.9504 96.3056 -40.5256 2.2036 529280.5708 -17.2443 -17.4037 LDB: ============= START OF LOAD BALANCING ============== 75.5541 LDB: ============== END OF LOAD BALANCING =============== 75.5542 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75.5557 PRESSURE: 24280 -281.625 12.3826 1.60966 30.7653 -122.473 -8.63719 -8.54524 17.1039 -216.388 GPRESSURE: 24280 -237.375 6.24646 -5.82443 67.6565 -132.188 31.9534 8.14727 -5.02411 -130.347 PRESSAVG: 24280 -60.1469 59.0345 -78.306 57.725 -45.497 12.1085 -88.1549 21.136 64.4181 GPRESSAVG: 24280 -60.5009 57.2353 -86.4755 56.985 -44.2498 14.1914 -85.0009 26.4826 64.5615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24280 CPU: 71.9447, 0.00291745/step Wall: 71.9447, 0.00291745/step, 0.000259329 hours remaining, 205.488281 MB of memory in use. ENERGY: 24280 375.5121 1125.5119 1783.3019 56.2041 -256945.0676 30295.3334 74.7108 0.0000 10989.3777 -212245.1158 95.9730 -223234.4935 -212208.4734 96.0860 -206.8288 -166.6366 529442.4778 -13.7419 -13.3964 PRESSURE: 24320 38.3012 4.31283 -23.5146 47.9479 -5.00381 -121.311 -10.377 -82.8651 10.195 GPRESSURE: 24320 67.1605 4.79426 -36.2627 57.9172 41.4286 -126.098 -2.08016 -122.251 61.3595 PRESSAVG: 24320 -8.04011 -37.3921 -27.0858 -8.39864 49.2464 -42.8731 -23.9794 -0.637347 -23.5807 GPRESSAVG: 24320 -9.58882 -36.7123 -24.5686 -1.70184 49.0378 -44.9801 -23.3604 -2.16385 -21.9808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24320 CPU: 72.0595, 0.00287055/step Wall: 72.0595, 0.00287054/step, 0.000223265 hours remaining, 205.488281 MB of memory in use. ENERGY: 24320 372.4386 1140.1404 1788.4940 60.0726 -257270.4233 30598.6866 81.7046 0.0000 10991.8543 -212237.0321 95.9946 -223228.8864 -212202.1234 95.8620 14.4974 56.6495 528704.9911 5.8752 5.8227 LDB: ============= START OF LOAD BALANCING ============== 75.8424 LDB: Largest compute 4827 load 0.028878 is 25.3% of average load 0.114141 LDB: Average compute 0.001693 is 1.5% of average load 0.114141 LDB: TIME 75.8448 LOAD: AVG 0.114141 MAX 0.159242 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.488 MB LDB: TIME 75.845 LOAD: AVG 0.114141 MAX 0.159242 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: TIME 75.8451 LOAD: AVG 0.114141 MAX 0.159242 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 75.847 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75.8512 PRESSURE: 24360 -38.8473 13.458 19.1145 69.3178 -25.0829 22.1786 64.4489 25.4773 117.357 GPRESSURE: 24360 15.7067 0.770998 19.3288 62.0024 6.48765 49.448 83.7658 80.8626 160.463 PRESSAVG: 24360 48.9974 43.0692 29.741 90.8269 -45.7731 -16.3498 54.3694 9.19235 39.6244 GPRESSAVG: 24360 50.0663 44.3241 29.2293 85.7098 -47.342 -17.9446 53.4282 7.80008 40.5843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24360 CPU: 72.1833, 0.00309493/step Wall: 72.1833, 0.00309493/step, 0.000206329 hours remaining, 205.371094 MB of memory in use. ENERGY: 24360 365.3154 1140.4786 1788.9374 59.5798 -257339.3124 30641.1428 85.9270 0.0000 11065.7831 -212192.1483 96.6402 -223257.9314 -212154.7876 96.4588 17.8089 60.8857 528690.8085 14.2829 14.4362 PRESSURE: 24400 -81.7295 -69.2417 -77.786 -61.3664 46.1969 -0.76273 -14.6991 0.586614 37.5932 GPRESSURE: 24400 -35.9476 -41.0315 -48.7105 -77.5185 77.327 28.2517 -36.4156 -25.1245 88.1486 PRESSAVG: 24400 -68.4767 8.56152 -130.856 51.3723 44.7226 1.77818 -74.9084 6.3848 49.3643 GPRESSAVG: 24400 -67.4044 9.71056 -128.887 50.5069 45.2482 9.63412 -74.4695 0.501906 47.8163 TIMING: 24400 CPU: 72.2969, 0.00284022/step Wall: 72.2969, 0.00284022/step, 0.00015779 hours remaining, 205.371094 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: 24400 373.0160 1122.2476 1787.8318 55.1231 -257302.0910 30606.9124 87.5654 0.0000 11083.5994 -212185.7954 96.7958 -223269.3948 -212149.3132 96.4283 0.6869 43.1760 528895.1391 8.5367 8.5534 PRESSURE: 24440 -67.1503 123.839 -57.7616 77.9611 -102.576 -51.5047 -33.8021 -76.4072 17.7219 GPRESSURE: 24440 -13.6777 107.23 -44.7791 104.057 -75.6221 -93.449 -14.4425 -43.1188 56.2701 PRESSAVG: 24440 -67.9947 82.5846 -33.1704 59.5032 28.9025 29.0898 20.56 5.94269 40.0563 GPRESSAVG: 24440 -67.6683 82.8075 -34.2124 62.3601 30.1497 28.4568 21.2833 14.959 38.087 TIMING: 24440 CPU: 72.4106, 0.00284247/step Wall: 72.4106, 0.00284247/step, 0.000126332 hours remaining, 205.371094 MB of memory in use. ENERGY: 24440 386.1374 1139.6878 1787.8188 56.6773 -257196.0617 30490.1177 82.1536 0.0000 11074.9442 -212178.5250 96.7202 -223253.4692 -212144.0166 96.5098 -50.6680 -11.0099 529148.7415 0.3214 0.1895 PRESSURE: 24480 155.425 78.289 -26.1415 5.72568 195.106 -47.4645 -68.0409 -26.0208 143.398 GPRESSURE: 24480 163.44 86.6277 -31.9593 52.4326 269.303 -172.593 -83.1598 63.7238 183.369 PRESSAVG: 24480 -39.1463 43.7995 -47.9062 -14.4868 -26.5516 -11.2056 -65.079 -20.8878 62.379 GPRESSAVG: 24480 -37.8297 44.6444 -51.4741 -17.0605 -26.8274 -20.2186 -64.045 -26.6114 61.0972 TIMING: 24480 CPU: 72.5247, 0.00285275/step Wall: 72.5247, 0.00285275/step, 9.50916e-05 hours remaining, 205.371094 MB of memory in use. ENERGY: 24480 375.7316 1132.1749 1796.7144 59.2452 -257530.2523 30866.4078 82.0746 0.0000 11027.7295 -212190.1743 96.3079 -223217.9039 -212154.9356 96.4145 164.6430 205.3707 528334.4625 -1.1063 -1.1866 PRESSURE: 24520 -23.7743 70.4778 72.3006 12.6744 -63.6976 -108.296 -1.87868 -63.345 -30.7709 GPRESSURE: 24520 1.16688 15.1654 70.5374 34.6653 -25.569 -62.9803 -34.792 -83.6626 29.4053 PRESSAVG: 24520 4.14089 74.7606 63.2988 1.77297 4.16575 -106.756 11.0272 -68.3987 -17.1284 GPRESSAVG: 24520 4.82375 72.7009 70.4952 9.28644 2.23308 -103.74 3.02191 -67.2455 -16.3351 TIMING: 24520 CPU: 72.6394, 0.00286806/step Wall: 72.6394, 0.00286806/step, 6.37346e-05 hours remaining, 205.371094 MB of memory in use. ENERGY: 24520 356.3190 1127.5484 1780.0807 57.7498 -257120.8119 30447.2974 82.3643 0.0000 11130.7142 -212138.7380 97.2073 -223269.4522 -212102.7220 96.4776 -39.4143 1.6677 529134.4235 -2.9406 -3.0928 PRESSURE: 24560 110.881 -50.142 25.1373 -106.021 169.371 -22.5742 -56.2374 48.4893 6.55049 GPRESSURE: 24560 125.394 -25.6096 49.1017 -121.761 222.751 -23.3376 -32.8748 17.5817 56.9812 PRESSAVG: 24560 -32.704 68.8972 -68.8214 18.1165 32.918 -10.475 -154.484 46.7136 7.09805 GPRESSAVG: 24560 -38.4144 63.2053 -57.7293 19.1819 32.9527 -8.49642 -155.188 49.0436 12.5837 TIMING: 24560 CPU: 72.754, 0.00286402/step Wall: 72.754, 0.00286401/step, 3.18224e-05 hours remaining, 205.371094 MB of memory in use. ENERGY: 24560 382.2624 1127.5105 1778.4315 58.4375 -257361.8026 30732.6393 78.7706 0.0000 11106.0739 -212097.6769 96.9921 -223203.7508 -212062.7846 96.8999 95.6008 135.0418 528516.7492 2.4373 2.3740 PRESSURE: 24600 -96.3652 13.1595 65.3449 21.672 53.9862 -33.3619 17.1872 -16.1923 -117.861 GPRESSURE: 24600 -48.637 -4.4507 104.061 17.1815 85.4639 -38.4315 8.33366 -3.71318 -71.079 PRESSAVG: 24600 42.169 -7.58344 72.7229 -35.7972 74.149 -106.732 3.0676 -66.0839 -99.5807 GPRESSAVG: 24600 45.8046 1.88941 62.4053 -47.9717 75.0722 -104.582 7.45646 -72.2415 -103.877 TIMING: 24600 CPU: 72.869, 0.00287633/step Wall: 72.869, 0.00287633/step, 0 hours remaining, 205.371094 MB of memory in use. ENERGY: 24600 386.1167 1116.6175 1776.6956 53.5188 -257159.5383 30600.7087 78.9682 0.0000 11094.9299 -212051.9831 96.8948 -223146.9129 -212016.6136 97.1043 -53.4135 -11.4174 528950.9593 5.5791 5.6666 TCL: Setting parameter langevintemp to 100 TCL: Setting parameter langevinpistontemp to 100 TCL: Running for 600 steps PRESSURE: 24600 -94.6023 13.3209 65.4888 21.8336 53.8695 -34.6828 17.3314 -17.513 -118.023 GPRESSURE: 24600 -48.5641 -4.5287 104.082 17.1037 85.6677 -38.4255 8.35489 -3.70701 -71.1161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 24600 386.1167 1116.6175 1776.6956 53.5188 -257159.5384 30600.7086 78.9682 0.0000 11094.5916 -212052.3214 96.8918 -223146.9130 -212017.8237 96.8918 -52.9185 -11.3375 528950.9593 -52.9185 -11.3375 PRESSURE: 24640 -125.838 8.63665 22.3879 60.2176 22.5365 12.7591 29.4811 41.3258 -50.0547 GPRESSURE: 24640 -87.1821 48.8234 3.24399 65.278 85.7249 6.35542 76.8442 61.4091 -44.756 PRESSAVG: 24640 -76.5393 -22.1788 7.54707 13.3489 57.613 39.9618 -10.1636 68.7319 5.57251 GPRESSAVG: 24640 -75.4291 -24.0216 5.24766 16.7427 54.2292 38.468 -9.10604 68.193 6.65586 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24640 CPU: 72.9902, 0.00285914/step Wall: 72.9902, 0.00285914/step, 0.000444755 hours remaining, 205.371094 MB of memory in use. ENERGY: 24640 376.5564 1133.4248 1785.0401 53.7569 -257079.8153 30469.5144 81.7104 0.0000 11131.5036 -212048.3088 97.2142 -223179.8124 -212010.3375 96.8381 -51.1188 -15.4044 528787.9754 -4.4513 -4.8480 PRESSURE: 24680 -61.5243 -69.8234 -99.3842 -2.64474 44.8172 14.7321 -80.7593 -31.1838 -101.226 GPRESSURE: 24680 -11.6671 -47.8002 -73.2819 -19.632 93.1717 25.1849 -86.4744 -28.263 -86.1031 PRESSAVG: 24680 -45.0818 2.27466 -86.732 62.7763 114.389 17.4135 -70.0905 7.34132 1.06167 GPRESSAVG: 24680 -45.7721 -0.570236 -87.2908 66.1873 116.926 17.2323 -68.8399 11.2344 -0.347477 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24680 CPU: 73.1033, 0.00282782/step Wall: 73.1033, 0.00282782/step, 0.000408463 hours remaining, 205.371094 MB of memory in use. ENERGY: 24680 390.4916 1126.9180 1787.5708 64.1760 -257158.1850 30549.8906 82.8535 0.0000 11133.3697 -212022.9149 97.2305 -223156.2846 -211987.9200 97.0135 -39.3109 -1.5328 528976.5012 23.4562 23.6020 PRESSURE: 24720 -223.125 75.4284 -16.3506 113.249 -112.914 45.4711 -30.2358 8.05762 -87.8471 GPRESSURE: 24720 -172.251 94.9135 -41.9758 62.0298 -100.514 33.7105 13.1479 24.5474 -28.5355 PRESSAVG: 24720 -47.1524 -1.21046 -61.9517 52.5999 7.92064 37.0716 -54.5513 -13.7547 54.7797 GPRESSAVG: 24720 -47.2125 3.4453 -65.7042 49.1702 7.58008 31.0079 -51.8598 -8.91811 55.6523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24720 CPU: 73.218, 0.00286837/step Wall: 73.218, 0.00286837/step, 0.000382449 hours remaining, 205.371094 MB of memory in use. ENERGY: 24720 375.7330 1130.3607 1790.1289 52.0185 -256957.4203 30355.5840 79.4921 0.0000 11159.9795 -212014.1236 97.4629 -223174.1031 -211978.5667 97.4243 -141.2955 -100.4335 529470.6470 5.1827 5.3400 PRESSURE: 24760 66.2833 82.9399 76.4165 72.4076 100.131 90.2044 49.1628 15.3306 253.563 GPRESSURE: 24760 152.523 111.243 133.597 58.4873 133.806 71.8101 27.9832 90.959 258.508 PRESSAVG: 24760 -52.9556 17.0163 -106.093 29.2733 -30.7342 49.7145 -125.267 -4.49921 100.285 GPRESSAVG: 24760 -53.8244 12.4694 -108.147 25.1748 -31.8019 53.2507 -128.074 -5.33922 102.759 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24760 CPU: 73.3324, 0.00285859/step Wall: 73.3324, 0.00285859/step, 0.000349384 hours remaining, 205.371094 MB of memory in use. ENERGY: 24760 362.1188 1124.7503 1784.7836 56.4066 -257355.1952 30769.1117 84.6203 0.0000 11162.2138 -212011.1901 97.4824 -223173.4039 -211973.4198 97.2281 139.9926 181.6124 528772.1195 5.5317 5.7108 PRESSURE: 24800 37.8925 -117.137 -71.4956 -167.875 3.613 -34.6916 -86.6174 -86.2293 172.472 GPRESSURE: 24800 96.3985 -101.947 -29.1852 -146.655 51.0878 -65.2154 -97.0041 -56.1577 190.287 PRESSAVG: 24800 -62.4423 36.6017 54.8363 4.04946 -33.1516 -6.17734 23.385 -75.4909 103.576 GPRESSAVG: 24800 -61.3004 37.3992 62.6333 11.1009 -29.3172 -8.88998 21.0185 -75.8236 99.6074 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24800 CPU: 73.4462, 0.0028461/step Wall: 73.4462, 0.0028461/step, 0.000316234 hours remaining, 205.371094 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: 24800 365.2130 1119.1502 1794.6443 57.4715 -257196.4518 30673.2758 83.8344 0.0000 11105.4892 -211997.3734 96.9870 -223102.8626 -211960.0343 97.3250 71.3257 112.5912 529122.6245 2.6608 2.9966 PRESSURE: 24840 -151.174 144.937 -25.369 105.668 -39.9704 -88.8379 14.7391 -53.3273 34.5732 GPRESSURE: 24840 -117.829 134.311 20.0207 113.211 -1.79021 -47.7579 24.5268 -24.9974 83.5311 PRESSAVG: 24840 -18.3473 38.6071 -88.0789 -5.40701 8.02373 -19.2127 -77.1811 -34.462 10.8152 GPRESSAVG: 24840 -17.1638 36.3626 -89.545 -7.96558 6.36065 -14.9389 -77.2275 -35.3457 11.044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24840 CPU: 73.56, 0.00284528/step Wall: 73.56, 0.00284528/step, 0.000284528 hours remaining, 205.371094 MB of memory in use. ENERGY: 24840 383.4051 1103.0780 1794.2887 51.4288 -257197.4609 30621.5013 80.4431 0.0000 11174.8564 -211988.4594 97.5928 -223163.3158 -211951.9693 97.3088 -52.1905 -12.0292 529419.8362 0.1639 0.0803 PRESSURE: 24880 -110.455 41.0365 -64.9444 -3.75671 -24.5016 -181.504 24.0612 -101.037 -282.785 GPRESSURE: 24880 -66.3434 33.3116 -103.368 15.5165 0.207464 -195.59 74.3049 -107.93 -232.288 PRESSAVG: 24880 -28.1884 98.0215 -142.069 55.8492 19.7006 -100.564 -75.968 -33.9799 -8.16784 GPRESSAVG: 24880 -27.7806 106.917 -140.814 53.4332 15.4837 -95.6382 -71.008 -39.8334 -4.57618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24880 CPU: 73.6754, 0.00288472/step Wall: 73.6754, 0.00288472/step, 0.000256419 hours remaining, 205.371094 MB of memory in use. ENERGY: 24880 381.5629 1124.9718 1785.6211 56.9692 -257046.5818 30445.8713 78.4278 0.0000 11204.0137 -211969.1439 97.8474 -223173.1576 -211929.7990 97.5009 -139.2473 -99.4748 529368.5111 -5.5519 -5.6244 PRESSURE: 24920 10.9626 59.1957 -146.577 16.6637 4.41107 31.0901 -106.035 86.1472 17.8726 GPRESSURE: 24920 36.8921 -1.81229 -186.893 72.6778 24.3264 -22.846 -101.722 120.745 93.6761 PRESSAVG: 24920 -10.8926 54.3205 -104.705 4.96231 52.5028 -124.664 -32.3635 -53.3799 -36.8015 GPRESSAVG: 24920 -13.6864 42.5653 -111.314 15.7488 55.9452 -133.59 -34.6234 -42.2776 -37.8394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24920 CPU: 73.7907, 0.00288196/step Wall: 73.7907, 0.00288196/step, 0.000224152 hours remaining, 205.371094 MB of memory in use. ENERGY: 24920 361.3563 1123.3169 1785.2056 52.4861 -257179.4457 30560.9505 82.5442 0.0000 11241.0406 -211972.5456 98.1708 -223213.5862 -211937.1439 97.7683 11.0821 51.6315 529245.1582 1.6029 1.4731 PRESSURE: 24960 -7.6811 34.0565 -71.1657 20.1666 89.3389 -46.4186 -80.1597 -6.40553 139.771 GPRESSURE: 24960 40.9372 10.8878 -47.3848 38.7818 113.662 -67.9573 -84.5444 -7.82819 187.763 PRESSAVG: 24960 -11.0574 104.414 -102.903 79.8444 -10.8999 -27.6095 -84.1754 12.5663 15.4662 GPRESSAVG: 24960 -9.85822 113.106 -95.7186 67.8923 -9.3098 -24.7616 -84.8131 8.15971 12.9384 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24960 CPU: 73.9046, 0.00284759/step Wall: 73.9046, 0.00284759/step, 0.000189839 hours remaining, 205.371094 MB of memory in use. ENERGY: 24960 369.6699 1114.1373 1789.3791 55.6960 -257197.0664 30612.2315 78.8248 0.0000 11219.4226 -211957.7052 97.9820 -223177.1278 -211920.6854 97.5784 73.8097 114.1208 528780.5509 -2.1637 -2.0765 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25000 -56.5081 86.0019 35.8552 76.7177 -116.299 -50.083 -6.89817 -0.195586 -48.658 GPRESSURE: 25000 -24.1845 89.0488 9.96527 75.9145 -71.3969 -107.784 -17.7646 -9.39092 -0.768415 PRESSAVG: 25000 -75.6864 69.8795 -21.9237 60.0744 61.9549 -20.6581 -52.2338 24.0296 49.0747 GPRESSAVG: 25000 -74.0989 66.5017 -21.5865 62.292 61.5306 -15.1169 -54.2499 20.0978 48.1871 TIMING: 25000 CPU: 74.1728, 0.00670383/step Wall: 74.1728, 0.00670383/step, 0.000372435 hours remaining, 205.496094 MB of memory in use. ENERGY: 25000 373.9176 1135.3449 1787.0963 59.1976 -256972.4930 30413.7287 80.0312 0.0000 11185.9101 -211937.2665 97.6893 -223123.1765 -211900.1032 97.5645 -73.8217 -32.1166 529046.4800 11.7811 11.8730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 PRESSURE: 25040 -235.811 32.3221 -27.5113 22.26 26.5491 -31.7322 -78.0503 -49.9012 64.6133 GPRESSURE: 25040 -201.109 51.4026 -49.4452 57.7137 71.3543 -1.56365 -4.79301 -28.3045 109.937 PRESSAVG: 25040 -100.645 101.285 -0.345536 89.8748 67.0392 -75.6779 -47.9129 -54.1223 68.7909 GPRESSAVG: 25040 -103.696 104.174 -5.73104 87.1856 68.4946 -83.5591 -44.73 -54.0436 70.9573 TIMING: 25040 CPU: 74.362, 0.00473232/step Wall: 74.362, 0.00473232/step, 0.000210325 hours remaining, 205.496094 MB of memory in use. ENERGY: 25040 370.8943 1133.6221 1786.5597 59.0203 -256861.2626 30381.5957 80.7693 0.0000 11147.4230 -211901.3783 97.3532 -223048.8013 -211865.6180 97.6068 -48.2161 -6.6061 529405.3448 11.7282 11.9187 PRESSURE: 25080 -82.5965 136.463 -103.452 140.06 -26.998 97.3288 -131.388 38.567 183.297 GPRESSURE: 25080 -45.6647 91.3422 -113.33 139.857 7.11321 126.918 -155.539 0.0451812 235.073 PRESSAVG: 25080 4.31182 74.8284 -82.49 74.7373 -62.5013 74.3308 -125.995 33.9405 60.4204 GPRESSAVG: 25080 3.36962 73.1846 -77.2202 79.7293 -62.0591 75.7318 -126.208 33.6933 61.372 TIMING: 25080 CPU: 74.4757, 0.002842/step Wall: 74.4757, 0.002842/step, 9.47335e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 25080 377.3494 1157.9699 1784.9490 56.1113 -257109.7121 30550.1444 80.7912 0.0000 11216.0524 -211886.3445 97.9526 -223102.3969 -211849.5176 97.7115 24.5677 65.5072 528862.5481 0.7436 0.8942 PRESSURE: 25120 -174.578 52.5707 -68.498 47.9914 35.536 97.8549 -96.8215 31.3161 -27.6451 GPRESSURE: 25120 -108.087 72.3149 -59.0734 32.9194 66.4017 92.3806 -92.3802 61.9375 2.74635 PRESSAVG: 25120 -138.39 52.6825 -54.4798 46.8888 32.9182 71.1093 -83.2033 7.49914 110.427 GPRESSAVG: 25120 -133.441 56.6791 -59.1206 39.0958 27.9464 72.2561 -82.2186 8.65646 111.313 TIMING: 25120 CPU: 74.5887, 0.002824/step Wall: 74.5887, 0.002824/step, 6.27557e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 25120 358.8043 1154.4052 1777.4955 56.3186 -256916.1705 30386.7615 79.8321 0.0000 11202.6945 -211899.8589 97.8359 -223102.5533 -211864.8138 97.6760 -55.5625 -12.9798 529176.8028 1.6514 1.9395 PRESSURE: 25160 -97.7331 37.0028 28.6673 48.1813 -178.822 16.293 6.4699 -44.0431 102.667 GPRESSURE: 25160 -45.201 46.3234 29.6197 17.5416 -138.329 53.1095 35.6778 -44.1167 137.732 PRESSAVG: 25160 -20.0276 89.4654 -68.7666 94.9049 -65.6626 60.5811 -97.8042 -1.95451 67.1182 GPRESSAVG: 25160 -22.9066 83.9713 -68.0756 101.758 -60.0536 59.5025 -102.566 0.654899 64.4181 TIMING: 25160 CPU: 74.7032, 0.00286286/step Wall: 74.7032, 0.00286286/step, 3.18096e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 25160 363.3458 1142.4710 1778.2315 53.0034 -256828.1366 30378.1236 76.8469 0.0000 11153.5195 -211882.5948 97.4065 -223036.1143 -211843.0350 97.7131 -57.9625 -15.2657 529184.0347 -6.1907 -6.1807 PRESSURE: 25200 -295.95 146.829 -77.6486 157.256 -261.788 77.8614 -107.75 2.67565 -228.302 GPRESSURE: 25200 -283.505 114.374 -68.1239 189.185 -190.816 43.8308 -87.6147 86.7524 -176.22 PRESSAVG: 25200 -11.216 12.4272 -8.13023 17.4681 18.6482 31.5678 -35.8564 -41.4036 14.8874 GPRESSAVG: 25200 -6.96279 12.3154 -12.6346 18.4286 13.4251 29.3979 -36.4001 -45.3313 15.6878 TIMING: 25200 CPU: 74.8167, 0.00283725/step Wall: 74.8167, 0.00283725/step, 0 hours remaining, 205.496094 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: 25200 389.8176 1122.6835 1782.5205 59.4450 -256730.5900 30200.9944 77.8526 0.0000 11216.1088 -211881.1676 97.9531 -223097.2764 -211846.4130 97.9522 -262.0133 -216.8471 529230.9004 7.4399 7.3834 TCL: Setting parameter langevintemp to 101 TCL: Setting parameter langevinpistontemp to 101 TCL: Running for 600 steps PRESSURE: 25200 -293.401 147.114 -77.8507 157.541 -262.259 77.1382 -107.952 1.95255 -223.226 GPRESSURE: 25200 -283.497 114.7 -68.1231 189.51 -191.306 43.6004 -87.6142 86.5222 -175.986 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 389.8176 1122.6835 1782.5205 59.4450 -256730.5902 30200.9945 77.8526 0.0000 11215.7717 -211881.5048 97.9501 -223097.2765 -211845.7485 97.9501 -259.6289 -216.9296 529230.9004 -259.6289 -216.9296 PRESSURE: 25240 177.906 96.3834 -116.827 88.2934 -66.2765 -98.9527 -172.577 -162.755 -65.9339 GPRESSURE: 25240 220.743 118.397 -109.673 64.627 -5.30425 -46.2797 -135.147 -190.358 -44.116 PRESSAVG: 25240 2.33717 1.06973 -67.5705 4.56528 -27.6953 50.4745 -112.653 -16.63 39.4757 GPRESSAVG: 25240 -4.25521 -2.98627 -62.3658 8.74839 -22.336 43.029 -110.02 -11.8718 41.2345 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25240 CPU: 74.9372, 0.00284449/step Wall: 74.9372, 0.00284449/step, 0.000442477 hours remaining, 205.496094 MB of memory in use. ENERGY: 25240 378.9941 1122.5480 1772.4221 59.2535 -257130.5140 30596.1785 82.2174 0.0000 11243.6534 -211875.2469 98.1936 -223118.9003 -211836.0694 97.9031 15.2318 57.1077 528823.8217 4.7059 4.8811 PRESSURE: 25280 -31.4283 126.295 -97.6156 118.06 -8.60178 -16.1179 -141.166 -40.7399 5.79876 GPRESSURE: 25280 -19.7922 95.8287 -71.2594 78.5597 24.6903 84.1654 -130.759 -72.6986 88.2421 PRESSAVG: 25280 -62.2189 151.004 -0.357031 142.911 23.1538 17.3408 -58.9608 -33.1107 40.6307 GPRESSAVG: 25280 -58.9517 152.763 -4.5367 137.838 20.9025 25.2285 -55.115 -34.0482 38.7133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25280 CPU: 75.0515, 0.00285978/step Wall: 75.0515, 0.00285978/step, 0.000413079 hours remaining, 205.496094 MB of memory in use. ENERGY: 25280 366.1645 1095.2170 1778.9409 54.9795 -257080.2019 30597.7679 81.8423 0.0000 11259.0057 -211846.2840 98.3277 -223105.2897 -211809.8318 97.9620 -11.4105 31.0467 529158.9724 0.5219 0.2213 PRESSURE: 25320 57.0534 118.445 15.8034 77.0637 117.992 -85.1005 -3.51379 -97.4657 11.911 GPRESSURE: 25320 86.1318 103.784 -21.1856 74.0605 171.086 -41.441 -10.4003 -102.405 54.1267 PRESSAVG: 25320 -23.256 35.5372 -44.8815 11.9869 25.7919 -6.7484 -81.9125 -14.9725 10.4032 GPRESSAVG: 25320 -24.1957 39.5869 -36.4796 10.4576 24.4782 -8.66297 -90.2765 -13.5949 13.4773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25320 CPU: 75.1665, 0.00287296/step Wall: 75.1665, 0.00287296/step, 0.000383061 hours remaining, 205.496094 MB of memory in use. ENERGY: 25320 382.3105 1133.5528 1782.2016 58.3360 -257204.9400 30696.0974 82.4973 0.0000 11209.3330 -211860.6114 97.8939 -223069.9443 -211825.5352 98.0257 62.3189 103.7814 529060.0737 4.3130 4.5866 PRESSURE: 25360 -104.666 46.9433 -148.941 -6.08396 3.5542 41.0493 -145.243 -23.608 53.0659 GPRESSURE: 25360 -84.8012 24.7575 -167.355 30.0826 47.4757 -0.126185 -79.6748 56.7302 110.319 PRESSAVG: 25360 -86.8056 127.232 -58.8418 73.0841 81.0829 36.5716 -66.932 -1.28895 -1.62829 GPRESSAVG: 25360 -86.2653 124.152 -62.9051 73.5332 83.8446 43.1239 -60.6541 -7.43423 -5.00924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25360 CPU: 75.2822, 0.0028928/step Wall: 75.2822, 0.0028928/step, 0.000353565 hours remaining, 205.496094 MB of memory in use. ENERGY: 25360 364.2625 1137.0308 1778.4268 57.8683 -257071.2498 30569.8074 77.2202 0.0000 11260.6676 -211825.9661 98.3422 -223086.6337 -211787.6222 98.2063 -16.0154 24.3312 529366.6100 -2.4503 -2.4766 PRESSURE: 25400 -51.3088 49.3587 -102.01 30.9169 115.841 -10.4412 -89.6149 -49.7373 4.15904 GPRESSURE: 25400 -22.3276 81.1893 -101.347 24.7915 175.914 -25.9278 -100.291 -11.8578 40.698 PRESSAVG: 25400 -79.6115 41.6768 -89.6556 10.9704 48.5746 16.2277 -75.3214 -41.8858 21.0768 GPRESSAVG: 25400 -77.3354 43.3432 -85.9559 18.8016 46.6671 9.2371 -74.8953 -31.5843 21.2811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25400 CPU: 75.3971, 0.00287198/step Wall: 75.3971, 0.00287198/step, 0.000319109 hours remaining, 205.496094 MB of memory in use. ENERGY: 25400 359.8934 1125.8169 1794.5453 63.7737 -256848.6884 30437.2378 74.9105 0.0000 11168.4499 -211824.0610 97.5369 -222992.5109 -211789.5486 98.1868 22.8969 64.7615 529618.0926 -3.3200 -3.1291 PRESSURE: 25440 -43.8671 59.8354 -35.9693 87.2966 -130.105 85.388 -50.7732 38.0227 60.8672 GPRESSURE: 25440 7.34094 99.3667 -56.9352 71.5722 -74.6839 88.6778 -51.29 36.4568 89.5117 PRESSAVG: 25440 -50.586 72.4579 -14.255 71.0288 -28.2412 49.4965 -23.7122 7.63886 94.073 GPRESSAVG: 25440 -53.4015 69.4713 -22.2203 66.7532 -23.0911 47.525 -21.8903 6.20394 92.5455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25440 CPU: 75.5115, 0.00286174/step Wall: 75.5115, 0.00286174/step, 0.000286174 hours remaining, 205.496094 MB of memory in use. ENERGY: 25440 387.6174 1136.1318 1784.5947 65.6733 -256904.5910 30398.6130 82.0920 0.0000 11245.4884 -211804.3804 98.2096 -223049.8688 -211767.3539 98.0376 -37.7015 7.3896 529209.0679 5.0820 5.3510 PRESSURE: 25480 -213.913 83.1489 107.503 98.2282 -196.865 42.0651 111.441 19.306 -228.16 GPRESSURE: 25480 -153.796 66.493 85.5183 135.892 -169.669 -0.26918 73.2968 16.2857 -182.895 PRESSAVG: 25480 -133.46 70.8963 -11.2602 93.2059 80.7858 49.8853 -9.24626 18.4195 11.0754 GPRESSAVG: 25480 -129.819 70.0631 -7.3707 92.9109 77.8207 50.9931 -12.2831 12.8246 10.5861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25480 CPU: 75.6258, 0.00285686/step Wall: 75.6258, 0.00285686/step, 0.000253943 hours remaining, 205.496094 MB of memory in use. ENERGY: 25480 382.5695 1126.1424 1788.3959 56.4708 -256732.1211 30250.5617 85.5459 0.0000 11257.8763 -211784.5585 98.3178 -223042.4347 -211749.5995 98.2548 -212.9792 -168.7867 529792.0304 -13.8663 -13.8040 PRESSURE: 25520 -243.055 -33.5505 -127.106 -7.83923 76.2297 170.884 -129.861 89.2928 -143.779 GPRESSURE: 25520 -159.833 -16.0782 -94.9618 -77.8573 67.7193 195.381 -132.062 55.3259 -88.5608 PRESSAVG: 25520 1.37217 20.229 -44.8769 46.239 -30.3255 43.488 -50.5152 -8.89381 24.317 GPRESSAVG: 25520 -0.161241 25.9772 -47.6082 42.8816 -32.6047 43.2035 -50.543 -7.91287 28.4412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25520 CPU: 75.74, 0.00285464/step Wall: 75.74, 0.00285464/step, 0.000222028 hours remaining, 205.496094 MB of memory in use. ENERGY: 25520 381.0761 1138.7649 1791.2175 56.9062 -256959.9418 30488.5005 81.1836 0.0000 11263.1905 -211759.1026 98.3642 -223022.2931 -211722.1542 98.3432 -103.5350 -60.2248 529514.8122 -1.5454 -1.4416 PRESSURE: 25560 -189.24 -18.1241 -94.6735 -9.77597 32.0256 101.612 -65.5115 -18.7766 21.2156 GPRESSURE: 25560 -121.11 17.9007 -60.3165 -37.6322 58.0423 94.7326 -67.6418 -15.9401 53.4413 PRESSAVG: 25560 -63.4476 -18.2899 -92.312 -1.61433 90.3898 140.24 -78.1958 31.5489 30.9931 GPRESSAVG: 25560 -61.3368 -23.3512 -83.1021 0.0496777 91.2967 145.246 -79.3914 29.743 27.3409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25560 CPU: 75.854, 0.00285168/step Wall: 75.854, 0.00285168/step, 0.000190112 hours remaining, 205.496094 MB of memory in use. ENERGY: 25560 389.4832 1148.1999 1789.4165 56.8284 -257060.2805 30581.0477 81.6875 0.0000 11268.1280 -211745.4892 98.4074 -223013.6172 -211712.2695 98.5620 -45.3331 -3.2088 529208.7097 19.3118 19.1003 PRESSURE: 25600 7.77352 23.3413 -85.106 7.99767 -7.03874 73.2582 -77.579 -41.2916 -19.8015 GPRESSURE: 25600 76.1804 20.8012 -90.3369 17.0955 -0.653623 59.962 -88.3801 -50.4376 39.3659 PRESSAVG: 25600 -13.9 55.8449 -105.165 53.9088 14.6687 31.2744 -85.8062 -82.0463 -8.39175 GPRESSAVG: 25600 -14.7243 59.5416 -108.266 55.39 13.2956 26.9812 -89.2968 -82.7656 -5.6127 TIMING: 25600 CPU: 75.9692, 0.00287892/step Wall: 75.9692, 0.00287892/step, 0.00015994 hours remaining, 205.496094 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: 25600 362.4807 1152.3720 1775.7876 59.3829 -256910.5231 30450.1943 78.2803 0.0000 11280.2903 -211751.7350 98.5136 -223032.0253 -211716.3403 98.6386 -6.3556 38.2975 529122.9701 -2.5410 -2.3471 PRESSURE: 25640 -55.6265 78.1183 -92.4655 39.9529 38.5628 27.487 -86.2014 -8.86719 -25.0572 GPRESSURE: 25640 16.9434 34.146 -92.6114 75.6877 47.3002 46.6533 -53.7172 -53.6799 27.453 PRESSAVG: 25640 -24.2289 79.6484 -98.6144 54.0824 -18.2309 56.9797 -86.4451 -16.6708 9.28138 GPRESSAVG: 25640 -26.579 76.281 -100.085 60.5081 -17.1128 57.9893 -78.9225 -14.549 11.3433 TIMING: 25640 CPU: 76.0839, 0.00286759/step Wall: 76.0839, 0.00286759/step, 0.000127449 hours remaining, 205.496094 MB of memory in use. ENERGY: 25640 365.8949 1151.1098 1789.2615 56.1069 -257017.0317 30492.1005 81.3226 0.0000 11325.2097 -211756.0258 98.9059 -223081.2355 -211717.9240 98.3492 -14.0403 30.5655 529036.1715 -11.0595 -10.7828 PRESSURE: 25680 -102.283 83.2457 -61.1198 24.2774 -134.036 56.5954 -50.3426 105.517 -143.86 GPRESSURE: 25680 -43.5953 37.7668 -117.247 40.7249 -103.484 36.5966 -19.6587 108.798 -102.98 PRESSAVG: 25680 12.0746 69.0249 -124.427 17.2925 7.50964 -36.8652 -122.824 -30.7759 2.79479 GPRESSAVG: 25680 15.6977 74.2737 -126.423 11.5372 6.12067 -35.8089 -123.58 -33.0522 0.906914 TIMING: 25680 CPU: 76.1977, 0.00284492/step Wall: 76.1977, 0.00284492/step, 9.48308e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 25680 396.0866 1136.9516 1793.9110 52.8212 -256918.0764 30384.5784 82.2068 0.0000 11338.6211 -211732.8997 99.0230 -223071.5209 -211696.4242 98.7434 -126.7264 -83.3528 529354.1220 7.4597 7.5751 PRESSURE: 25720 -156.079 69.4425 -97.6134 7.23718 -135.991 -129.466 -96.8907 -21.0781 98.6769 GPRESSURE: 25720 -123.296 17.8049 -166.052 31.7934 -91.9712 -142.995 -42.5039 -7.3193 152.06 PRESSAVG: 25720 -12.4431 112.825 -115.755 49.2336 -33.3719 -8.91003 -101.354 73.8869 61.5529 GPRESSAVG: 25720 -15.8408 111.312 -122.069 46.8842 -33.032 -3.51211 -106.504 74.833 63.6492 TIMING: 25720 CPU: 76.3118, 0.00285278/step Wall: 76.3118, 0.00285278/step, 6.3395e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 25720 380.8795 1140.9008 1771.8925 59.4845 -256960.6593 30473.9140 87.0177 0.0000 11314.1847 -211732.3856 98.8096 -223046.5703 -211696.3773 98.7620 -64.4643 -21.0691 529429.2686 5.2459 4.9255 PRESSURE: 25760 -142.851 270.223 33.3623 229.694 -46.5998 -35.6551 45.1892 -1.57064 -21.3702 GPRESSURE: 25760 -106.618 274.643 -10.02 177.332 -16.3347 0.656616 114.607 -42.6466 45.2754 PRESSAVG: 25760 -25.7987 76.2401 -9.09315 22.4818 -77.8846 -55.373 -14.0019 11.177 93.222 GPRESSAVG: 25760 -23.3419 78.6414 -7.2437 17.7 -78.6528 -62.7819 -1.44075 13.2617 91.7451 TIMING: 25760 CPU: 76.4266, 0.00287079/step Wall: 76.4266, 0.00287079/step, 3.18976e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 25760 394.7154 1125.9599 1788.2106 68.0064 -256995.2438 30552.1425 81.2929 0.0000 11251.0697 -211733.8463 98.2584 -222984.9160 -211698.9511 98.4933 -70.2736 -25.8924 529506.4334 -3.4871 -3.4165 PRESSURE: 25800 97.2889 69.8617 -13.1226 53.5208 -71.4233 59.6406 8.22452 -5.04734 122.52 GPRESSURE: 25800 114.998 43.4993 -4.08972 59.2895 -37.1551 75.9448 -19.7235 -14.9809 195.301 PRESSAVG: 25800 -59.561 180.489 -102.618 153.953 -10.851 16.7832 -82.7806 6.1576 79.175 GPRESSAVG: 25800 -61.6618 182.168 -97.8811 156.602 -8.59489 16.3906 -91.2085 10.1796 79.405 TIMING: 25800 CPU: 76.5406, 0.00284764/step Wall: 76.5406, 0.00284765/step, 0 hours remaining, 205.496094 MB of memory in use. ENERGY: 25800 389.0725 1150.5211 1784.4802 59.4556 -257075.8695 30626.1839 77.3752 0.0000 11267.5685 -211721.2126 98.4025 -222988.7811 -211682.9715 98.7038 49.4619 91.0479 529197.0228 2.9210 3.0494 TCL: Setting parameter langevintemp to 102 TCL: Setting parameter langevinpistontemp to 102 TCL: Running for 600 steps PRESSURE: 25800 94.7348 71.7971 -13.8972 55.4559 -70.3479 58.8754 7.44968 -5.81255 122.643 GPRESSURE: 25800 115.251 43.4352 -4.18881 59.2252 -37.1936 76.0309 -19.8229 -14.8948 195.728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 25800 389.0725 1150.5211 1784.4802 59.4556 -257075.8694 30626.1839 77.3752 0.0000 11267.2266 -211721.5544 98.3995 -222988.7810 -211686.7595 98.3995 49.0100 91.2618 529197.0228 49.0100 91.2618 PRESSURE: 25840 -15.0267 75.1682 35.9079 93.8609 -1.70838 62.5209 90.1402 -8.73725 -76.3296 GPRESSURE: 25840 31.3562 78.5699 20.8044 51.4166 48.7643 41.4791 102.495 0.18247 -41.8813 PRESSAVG: 25840 -63.033 16.5228 2.14908 17.5415 0.774074 53.9194 43.4636 -16.5916 41.9977 GPRESSAVG: 25840 -62.5286 9.51985 -1.70418 19.29 0.284005 54.5196 43.8155 -20.3559 42.1941 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25840 CPU: 76.6618, 0.00286682/step Wall: 76.6618, 0.00286682/step, 0.000445949 hours remaining, 205.496094 MB of memory in use. ENERGY: 25840 379.0892 1146.1450 1785.7391 58.4621 -256844.1927 30458.1990 76.0713 0.0000 11225.0413 -211715.4458 98.0311 -222940.4871 -211680.9707 98.7609 -31.0216 12.7464 529333.6698 -6.7538 -6.6835 PRESSURE: 25880 -31.371 -114.779 -212.236 -94.0826 -168.247 27.0932 -201.903 -32.4679 77.7985 GPRESSURE: 25880 -21.8075 -88.92 -218.771 -74.1978 -95.2347 8.52354 -229.778 -45.5636 121.986 PRESSAVG: 25880 58.526 34.841 -119.655 54.6246 -83.0623 14.7262 -84.5586 -59.0273 40.0845 GPRESSAVG: 25880 59.3265 39.0495 -115.099 53.5362 -84.0622 14.5594 -81.8544 -58.9345 39.639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25880 CPU: 76.7766, 0.00287072/step Wall: 76.7766, 0.00287072/step, 0.000414659 hours remaining, 205.496094 MB of memory in use. ENERGY: 25880 378.8767 1149.2091 1811.2848 65.9455 -256956.6865 30429.4641 82.9560 0.0000 11320.6439 -211718.3064 98.8660 -223038.9503 -211680.1522 98.6026 -40.6064 1.6478 529276.1631 5.1827 4.9678 PRESSURE: 25920 -307.938 3.04878 -4.59052 30.4302 -104.235 113.716 -28.1955 101.357 -66.5842 GPRESSURE: 25920 -270.914 -8.65107 -25.7262 13.6807 -72.7849 87.5621 -13.4301 96.621 -10.2403 PRESSAVG: 25920 10.2953 -18.1697 -109.796 8.49344 -2.13697 1.67881 -118.58 -18.6044 -9.82879 GPRESSAVG: 25920 9.00001 -20.5432 -108.373 10.9849 -2.45825 8.13469 -123.755 -22.4931 -7.76862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25920 CPU: 76.8914, 0.00287111/step Wall: 76.8914, 0.00287111/step, 0.000382814 hours remaining, 205.496094 MB of memory in use. ENERGY: 25920 380.4317 1156.9772 1793.5565 58.7196 -256855.4231 30342.8986 84.5404 0.0000 11346.7008 -211691.5984 99.0936 -223038.2992 -211657.0312 98.8665 -159.5859 -117.9797 529602.8234 -0.5568 -0.4090 PRESSURE: 25960 119.836 -10.3704 54.8473 13.5518 -31.9669 -86.7106 -57.1993 -94.1069 -14.4048 GPRESSURE: 25960 140.305 -14.4274 88.7655 -21.7263 -16.4014 -115.226 -95.9805 -79.7584 76.7375 PRESSAVG: 25960 -52.347 42.8067 -68.6499 68.3789 -33.9066 -33.0507 -138.734 -49.7487 113.519 GPRESSAVG: 25960 -51.2584 48.0468 -76.5912 60.732 -33.922 -38.9997 -138.613 -47.8891 112.085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25960 CPU: 77.0053, 0.00284668/step Wall: 77.0053, 0.00284668/step, 0.000347928 hours remaining, 205.496094 MB of memory in use. ENERGY: 25960 379.0091 1140.3531 1789.7677 58.6622 -257090.7444 30625.0752 78.0850 0.0000 11361.4509 -211658.3412 99.2224 -223019.7921 -211620.4959 99.0802 24.4882 66.8804 529060.3667 9.0886 8.9682 WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES PRESSURE: 26000 30.9567 50.8881 -75.9596 60.7935 -72.6447 2.97042 -254.794 -7.75037 -69.3193 GPRESSURE: 26000 79.9047 89.8708 -2.76098 66.5639 -36.8807 -25.1533 -233.128 -6.82046 -19.2665 PRESSAVG: 26000 15.7332 -41.5375 65.0722 -20.9576 -4.34389 -11.6126 -79.1233 -23.2293 -9.77662 GPRESSAVG: 26000 13.8611 -46.9499 70.5275 -18.9108 -4.59335 -9.01325 -77.799 -20.0337 -8.41073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26000 CPU: 77.1757, 0.00425955/step Wall: 77.1757, 0.00425954/step, 0.000473283 hours remaining, 205.496094 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: 26000 389.9854 1125.2305 1798.3436 57.3079 -257004.3116 30552.2496 79.8187 0.0000 11352.6854 -211648.6906 99.1458 -223001.3761 -211614.4217 99.1582 -37.0024 7.9192 529256.4334 0.5376 0.2857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 PRESSURE: 26040 9.52132 23.8834 87.17 27.0296 1.87993 -102.946 -64.0541 -95.8343 62.7944 GPRESSURE: 26040 20.6153 64.3561 117.207 26.4907 48.5582 -63.67 -6.12049 -143.606 132.34 PRESSAVG: 26040 9.94921 60.396 56.8527 69.3619 -62.6215 -19.1183 -113.627 -20.7035 1.34104 GPRESSAVG: 26040 9.91046 60.9557 59.6424 77.4252 -60.986 -18.1858 -116.531 -20.1038 0.251233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26040 CPU: 77.2912, 0.00288696/step Wall: 77.2912, 0.00288696/step, 0.000288696 hours remaining, 205.496094 MB of memory in use. ENERGY: 26040 386.0756 1140.7092 1779.1749 56.9423 -256991.8997 30583.5128 80.2111 0.0000 11382.3935 -211582.8803 99.4053 -222965.2739 -211545.9284 99.1149 24.7319 67.1712 529154.5977 -17.1104 -16.9414 PRESSURE: 26080 -9.56076 76.2989 62.302 34.0398 3.93249 -41.7631 -27.8777 -43.9704 64.4279 GPRESSURE: 26080 15.847 51.9162 31.223 14.6177 40.2937 -18.1768 -39.7287 -80.9809 122.216 PRESSAVG: 26080 -19.9935 46.2468 26.9159 23.8405 42.9894 37.5168 -103.883 37.942 3.21152 GPRESSAVG: 26080 -17.756 46.0011 29.1495 20.2994 41.1633 34.1743 -102.748 37.5765 2.27578 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26080 CPU: 77.4049, 0.00284198/step Wall: 77.4049, 0.00284198/step, 0.00025262 hours remaining, 205.496094 MB of memory in use. ENERGY: 26080 363.7957 1115.8959 1786.8228 59.3070 -256904.0803 30520.7120 82.3414 0.0000 11459.8893 -211515.3162 100.0821 -222975.2055 -211478.5776 99.6312 19.5999 59.4521 529201.6280 8.7358 8.5610 PRESSURE: 26120 -62.5402 58.544 -148.732 -2.7059 -105.927 58.4256 -174.958 44.4181 126.765 GPRESSURE: 26120 -27.5346 80.4285 -144.385 24.7091 -65.0081 80.9581 -149.635 87.0333 173.069 PRESSAVG: 26120 -52.0282 105.506 -25.7686 54.66 -35.2928 -12.745 -72.4748 -11.0341 49.9249 GPRESSAVG: 26120 -53.8461 105.213 -29.7166 56.311 -34.8788 -7.72049 -68.4959 -12.96 50.9523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26120 CPU: 77.519, 0.00285332/step Wall: 77.519, 0.00285332/step, 0.000221925 hours remaining, 205.496094 MB of memory in use. ENERGY: 26120 381.9446 1156.9980 1779.2197 54.8384 -256882.6045 30474.6908 83.4726 0.0000 11452.0181 -211499.4224 100.0133 -222951.4405 -211464.3881 99.5095 -13.9006 26.8421 528887.4708 -12.4654 -12.5909 PRESSURE: 26160 -216.109 126.28 75.7498 61.9101 -163.869 -9.68998 91.0329 -65.6431 -150.19 GPRESSURE: 26160 -171.311 135.619 94.9875 40.8222 -115.485 -15.204 88.5176 -67.0835 -123.077 PRESSAVG: 26160 17.7503 111.024 14.7528 48.4843 -17.835 -0.983437 6.54962 -37.8969 39.4317 GPRESSAVG: 26160 19.9804 110.684 14.7627 46.4414 -17.9278 -8.39272 3.48921 -37.9653 36.9095 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26160 CPU: 77.6333, 0.00285889/step Wall: 77.6333, 0.00285889/step, 0.000190593 hours remaining, 205.496094 MB of memory in use. ENERGY: 26160 368.1391 1149.6618 1800.0899 56.3172 -256495.3821 30169.6024 79.6925 0.0000 11402.1872 -211469.6919 99.5781 -222871.8791 -211429.7922 99.7039 -176.7228 -136.6243 529837.3269 13.1157 12.9874 PRESSURE: 26200 46.2789 28.3296 -126.026 -8.68735 -67.6922 35.7682 -123.353 -51.4213 132.856 GPRESSURE: 26200 86.0735 64.8711 -68.9149 -20.382 18.0309 41.9621 -151.908 -7.49733 125.404 PRESSAVG: 26200 -4.58171 47.7767 -98.1785 -7.1999 -42.2897 22.0519 -84.2183 -43.8161 69.0043 GPRESSAVG: 26200 -6.40602 50.8442 -98.709 -11.5767 -39.8168 24.1476 -81.3586 -40.396 67.3748 TIMING: 26200 CPU: 77.7485, 0.00287781/step Wall: 77.7485, 0.00287782/step, 0.000159879 hours remaining, 205.496094 MB of memory in use. ENERGY: 26200 385.4042 1140.0390 1798.9314 56.3295 -256815.6283 30456.0997 76.1350 0.0000 11445.4759 -211457.2137 99.9562 -222902.6896 -211418.7707 99.6960 37.1474 76.5029 529135.7661 7.3776 7.0506 PRESSURE: 26240 -132.18 111.91 -59.7409 138.328 -60.6626 -33.6282 -115.804 -100.634 -135.196 GPRESSURE: 26240 -80.8794 106.187 -72.091 168.325 -46.6014 36.3685 -102.285 -180.713 -86.7195 PRESSAVG: 26240 -65.6126 33.2921 -65.5678 31.4904 37.0476 -13.1941 -91.8006 -97.2343 36.8012 GPRESSAVG: 26240 -66.5914 32.4919 -66.6316 41.3367 37.5546 -9.86093 -89.5255 -99.2296 37.4758 TIMING: 26240 CPU: 77.8643, 0.00289548/step Wall: 77.8643, 0.00289548/step, 0.000128688 hours remaining, 205.496094 MB of memory in use. ENERGY: 26240 397.0609 1145.7085 1790.6192 54.9601 -256706.5824 30340.9347 77.4542 0.0000 11444.5696 -211455.2752 99.9483 -222899.8448 -211417.3680 99.9205 -109.3460 -71.4001 529765.1000 2.7454 2.8130 PRESSURE: 26280 110.709 73.4008 -1.12333 133.673 97.8346 -86.1671 -87.0005 -113.931 170.715 GPRESSURE: 26280 150.796 81.9448 10.8741 115.393 158.374 -70.112 -104.279 -107.392 192.273 PRESSAVG: 26280 -7.97405 59.801 -73.779 103.479 -25.0995 -41.8987 -154.89 -88.3912 64.7204 GPRESSAVG: 26280 -7.90299 58.5545 -76.6206 100.438 -26.435 -44.0834 -156.761 -85.971 66.088 TIMING: 26280 CPU: 77.9788, 0.00286344/step Wall: 77.9788, 0.00286344/step, 9.54478e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 26280 367.6754 1147.4143 1783.9572 56.2688 -256852.1949 30561.0438 77.6937 0.0000 11415.2766 -211442.8652 99.6924 -222858.1418 -211405.9903 99.8097 126.4195 167.1476 529470.8026 10.5489 10.5833 PRESSURE: 26320 37.1351 -57.7227 -48.7951 -13.0167 146.321 12.6685 -94.6083 15.964 72.0637 GPRESSURE: 26320 64.5102 -51.8677 -30.7445 0.498958 189.87 23.2094 -66.9353 -37.0871 122.025 PRESSAVG: 26320 -72.7441 1.4448 36.6033 57.5779 53.1885 -103.209 -24.4007 -116.764 9.47874 GPRESSAVG: 26320 -70.4908 -2.83186 43.7591 62.6816 51.0349 -103.189 -28.7383 -121.237 9.27605 TIMING: 26320 CPU: 78.094, 0.00287899/step Wall: 78.094, 0.00287899/step, 6.39776e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 26320 355.5416 1136.6979 1792.6442 59.0798 -256931.7932 30575.2470 81.3335 0.0000 11477.4433 -211453.8058 100.2354 -222931.2491 -211418.4616 99.9082 85.1732 125.4684 529113.2801 -3.3589 -3.3933 PRESSURE: 26360 49.5906 78.7709 40.7021 78.1226 21.9775 -60.3515 -6.39902 -61.9994 105.805 GPRESSURE: 26360 54.5785 68.1956 15.3857 30.8341 73.8675 -54.924 -3.86605 -70.3447 181.393 PRESSAVG: 26360 18.2243 69.3006 -26.8666 95.3078 7.75129 8.50752 -73.841 12.9441 2.11285 GPRESSAVG: 26360 16.1556 76.7825 -34.412 85.849 8.13882 11.1028 -65.3266 12.0311 4.34037 TIMING: 26360 CPU: 78.209, 0.00287629/step Wall: 78.209, 0.00287629/step, 3.19587e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 26360 383.7543 1144.0168 1776.7852 60.4649 -257044.2656 30713.2872 81.2087 0.0000 11451.0187 -211433.7298 100.0046 -222884.7485 -211395.1699 99.9846 59.1245 103.2795 529173.5220 9.3628 9.5449 PRESSURE: 26400 -14.2121 140.934 71.5074 125.265 -22.7186 76.8156 -9.04883 58.5972 -12.2598 GPRESSURE: 26400 18.0041 85.5983 126.514 143.164 31.7605 75.5039 -48.4969 68.3301 28.5314 PRESSAVG: 26400 -4.09085 -4.68503 90.0821 -21.1375 41.5567 -51.6352 33.31 -55.2817 -36.005 GPRESSAVG: 26400 -5.27269 -6.2031 92.5564 -18.9111 42.0978 -47.6881 25.932 -54.2914 -35.9033 TIMING: 26400 CPU: 78.3234, 0.00285829/step Wall: 78.3234, 0.00285829/step, 0 hours remaining, 205.496094 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: 26400 378.3927 1137.9124 1779.2752 60.0758 -256924.4495 30576.9757 77.9047 0.0000 11465.6414 -211448.2715 100.1323 -222913.9130 -211410.4849 99.9061 -16.3968 26.0987 529402.0810 0.4869 0.3073 TCL: Setting parameter langevintemp to 103 TCL: Setting parameter langevinpistontemp to 103 TCL: Running for 600 steps PRESSURE: 26400 -13.7914 141.771 69.4434 126.102 -25.4343 78.8072 -11.1131 60.5886 -13.3812 GPRESSURE: 26400 17.9097 85.5015 126.297 143.067 31.9347 75.5424 -48.7139 68.3685 28.5733 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 378.3927 1137.9124 1779.2752 60.0758 -256924.4490 30576.9757 77.9047 0.0000 11465.3021 -211448.6103 100.1293 -222913.9124 -211411.3521 100.1293 -17.5356 26.1393 529402.0810 -17.5356 26.1393 PRESSURE: 26440 -218.303 -62.8302 -14.2353 -58.0689 94.0928 -35.89 -70.0948 -62.7619 -41.2789 GPRESSURE: 26440 -195.992 -60.0458 4.02979 1.09343 162.093 -75.5752 -66.4433 -12.1046 -5.30868 PRESSAVG: 26440 -31.6498 50.0851 19.6001 45.5935 42.7145 5.68338 -55.0637 -28.6041 20.0803 GPRESSAVG: 26440 -29.6423 45.3792 20.0709 51.8554 39.9845 -1.24406 -49.9929 -26.6136 20.3544 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26440 CPU: 78.4443, 0.00285769/step Wall: 78.4443, 0.00285769/step, 0.00044453 hours remaining, 205.496094 MB of memory in use. ENERGY: 26440 386.3208 1125.9249 1795.8194 58.6242 -256809.2766 30486.3096 79.0570 0.0000 11435.2087 -211442.0120 99.8665 -222877.2207 -211406.7167 99.7155 -55.1632 -13.0694 529158.1825 10.3817 10.2322 PRESSURE: 26480 -289.237 -52.2177 -23.8687 -56.417 -61.1721 -21.3924 -27.0657 -12.5406 -79.5894 GPRESSURE: 26480 -241.488 -19.4822 -41.2791 -71.7025 -42.5865 30.6443 -28.3229 -71.9743 -12.9664 PRESSAVG: 26480 -102.809 22.4153 -100.728 24.4612 23.0383 -38.4825 -118.038 -43.8147 12.2757 GPRESSAVG: 26480 -106.678 26.0756 -96.9391 20.9862 26.3438 -37.6006 -123.274 -46.2695 12.5934 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26480 CPU: 78.5589, 0.00286488/step Wall: 78.5589, 0.00286488/step, 0.000413816 hours remaining, 205.496094 MB of memory in use. ENERGY: 26480 387.8686 1154.1733 1775.4479 54.7769 -256675.0878 30352.0246 78.7514 0.0000 11437.2478 -211434.7973 99.8843 -222872.0451 -211398.8519 100.0657 -143.3328 -99.0138 529760.1302 -22.4984 -22.5803 PRESSURE: 26520 -167.707 -32.3057 -43.2589 -84.4956 -217.482 -8.43072 3.71619 -1.30786 -12.6794 GPRESSURE: 26520 -139.203 40.8033 24.1096 -112.737 -184.854 -35.632 -10.4147 -30.7762 53.3563 PRESSAVG: 26520 -110.287 37.5978 -55.1985 9.68999 53.611 2.95294 -35.9196 2.25877 129.726 GPRESSAVG: 26520 -108.218 38.1884 -51.0252 9.78506 53.8074 4.77857 -36.8733 -0.344598 127.364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26520 CPU: 78.6746, 0.00289365/step Wall: 78.6746, 0.00289365/step, 0.00038582 hours remaining, 205.496094 MB of memory in use. ENERGY: 26520 370.0756 1136.7629 1792.6003 61.6689 -256641.7896 30281.5460 85.5892 0.0000 11489.5852 -211423.9614 100.3414 -222913.5467 -211384.8928 100.1018 -132.6229 -90.2335 529695.2528 24.3502 24.3179 PRESSURE: 26560 -180.053 136.535 -180.531 75.7807 -161.027 60.6965 -141.191 91.7274 -112.483 GPRESSURE: 26560 -165.329 112.865 -142.765 55.9407 -113.313 -25.2746 -182.993 110.761 -49.8379 PRESSAVG: 26560 -37.7995 72.4739 -84.0842 9.65337 -67.1692 -9.04064 -35.7567 10.9319 72.6241 GPRESSAVG: 26560 -37.802 76.7413 -93.1163 -0.392411 -67.5875 -7.00081 -36.4183 10.1957 72.7121 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26560 CPU: 78.7889, 0.00285611/step Wall: 78.7889, 0.00285611/step, 0.00034908 hours remaining, 205.496094 MB of memory in use. ENERGY: 26560 380.8794 1153.1568 1786.0885 60.6583 -256652.8682 30333.4252 80.9936 0.0000 11459.5480 -211398.1184 100.0791 -222857.6664 -211361.3743 100.1835 -151.1878 -109.4933 529730.5782 -10.7815 -10.8925 PRESSURE: 26600 28.4438 59.7978 42.3561 12.0697 -25.506 -80.3936 61.8156 -27.3312 54.1863 GPRESSURE: 26600 90.3325 102.562 27.2713 -12.9626 3.99174 -105.855 34.7408 -49.8964 88.429 PRESSAVG: 26600 18.6615 128.119 -85.1734 74.1207 -25.1139 -99.2837 -64.4088 -46.0312 -1.52121 GPRESSAVG: 26600 15.3414 126.066 -81.3895 80.864 -24.0319 -103.268 -65.6041 -43.2251 0.34127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26600 CPU: 78.9033, 0.00286151/step Wall: 78.9033, 0.00286151/step, 0.000317946 hours remaining, 205.496094 MB of memory in use. ENERGY: 26600 382.5325 1141.6502 1795.5844 52.1843 -256748.7118 30532.9975 79.7196 0.0000 11399.0347 -211365.0084 99.5506 -222764.0432 -211327.5906 100.1155 19.0414 60.9178 528958.7175 -2.6579 -2.7831 PRESSURE: 26640 -17.6552 156.766 -162.283 110.881 156.346 -39.519 -116.788 1.43149 -97.7777 GPRESSURE: 26640 -10.7918 176.685 -166.807 90.4322 171.316 -32.0814 -123.429 25.861 2.68288 PRESSAVG: 26640 -63.2968 88.7431 -51.1035 47.6379 33.347 -37.9997 -18.2609 4.88243 -4.73972 GPRESSAVG: 26640 -58.4645 87.6711 -51.6459 49.6844 28.501 -34.4375 -17.1862 7.24139 -4.71875 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26640 CPU: 79.0173, 0.00284871/step Wall: 79.0173, 0.00284871/step, 0.000284871 hours remaining, 205.496094 MB of memory in use. ENERGY: 26640 387.5355 1152.1201 1791.9156 56.0139 -256887.9094 30594.9968 75.6873 0.0000 11464.4372 -211365.2031 100.1218 -222829.6402 -211328.7649 100.0634 13.6377 54.4022 528921.4752 -11.5632 -11.5607 PRESSURE: 26680 14.8014 20.8849 48.1012 -38.8874 -37.688 89.1913 92.2983 43.3805 29.8491 GPRESSURE: 26680 48.8035 40.0468 107.461 -67.4005 4.24078 62.5352 52.6346 3.08851 85.2007 PRESSAVG: 26680 -38.836 52.6053 -112.794 1.49712 87.0422 -24.0675 -64.031 -29.7121 -78.552 GPRESSAVG: 26680 -40.1871 54.6113 -110.31 -5.44912 90.7539 -26.1194 -66.098 -24.8104 -81.1898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26680 CPU: 79.1314, 0.00285198/step Wall: 79.1314, 0.00285198/step, 0.00025351 hours remaining, 205.496094 MB of memory in use. ENERGY: 26680 364.1309 1139.8937 1791.6985 55.5289 -256886.8895 30603.9694 73.9583 0.0000 11447.9242 -211409.7856 99.9776 -222857.7098 -211372.8804 100.5556 2.3208 46.0817 529396.2660 -10.1153 -10.2076 PRESSURE: 26720 -184.568 51.2981 -71.7177 25.0763 -104.081 75.9254 -70.8061 47.2136 -17.4333 GPRESSURE: 26720 -110.826 40.1147 -68.5844 -4.47982 -89.1806 45.1579 -69.5387 30.705 22.8831 PRESSAVG: 26720 25.6911 96.7992 -19.4834 48.5426 -24.9156 56.8851 0.830943 18.7718 83.0922 GPRESSAVG: 26720 24.2896 91.7955 -23.137 49.151 -24.7407 50.658 -1.52538 16.531 83.5036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26720 CPU: 79.2451, 0.00284276/step Wall: 79.2451, 0.00284276/step, 0.000221103 hours remaining, 205.496094 MB of memory in use. ENERGY: 26720 386.3897 1139.1802 1791.7087 62.4579 -256830.4658 30484.6277 78.8416 0.0000 11473.3110 -211413.9490 100.1993 -222887.2600 -211376.5523 100.3619 -102.0272 -59.0412 529226.1801 27.9559 27.6842 PRESSURE: 26760 23.376 -2.45411 9.84329 -0.511999 133.293 79.0842 -18.8745 0.0349839 -58.0836 GPRESSURE: 26760 82.4534 -54.0683 6.21044 44.4841 148.2 74.1871 -14.7713 16.3719 -8.13762 PRESSAVG: 26760 70.7427 -16.6689 -37.8864 -25.5781 16.1955 88.7124 -56.3727 33.1124 -77.4955 GPRESSAVG: 26760 70.2547 -14.3443 -40.1681 -21.1302 14.9253 96.3778 -50.3513 32.1228 -75.8642 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26760 CPU: 79.3604, 0.00288205/step Wall: 79.3604, 0.00288205/step, 0.000192137 hours remaining, 205.496094 MB of memory in use. ENERGY: 26760 379.2524 1168.6812 1800.0688 59.6661 -256815.9209 30458.4620 82.4786 0.0000 11471.0933 -211396.2184 100.1799 -222867.3117 -211359.9688 100.1425 32.8619 74.1718 528981.3385 3.1476 3.1052 PRESSURE: 26800 -33.8239 -46.6817 -46.4439 -22.3499 -145.208 91.6511 -113.923 -10.5219 -13.3244 GPRESSURE: 26800 24.0674 -5.51816 -12.9096 -36.3111 -96.8284 91.9271 -176.731 2.17321 13.1152 PRESSAVG: 26800 -48.8028 -18.2413 6.96281 1.76219 -1.42277 98.4205 -38.055 10.3129 47.8808 GPRESSAVG: 26800 -45.8962 -21.5178 8.44549 1.79029 0.952947 100.688 -41.9185 5.61826 42.564 TIMING: 26800 CPU: 79.4767, 0.00290801/step Wall: 79.4767, 0.00290801/step, 0.000161556 hours remaining, 205.496094 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: 26800 380.7526 1146.3303 1791.5469 54.6044 -256847.5825 30546.1970 82.6028 0.0000 11475.5691 -211369.9794 100.2190 -222845.5484 -211334.4548 100.2069 -64.1188 -19.8819 529494.2807 -0.7816 -0.7931 PRESSURE: 26840 -50.161 106.444 48.5759 88.7082 95.5635 241.347 -47.5262 109.121 -33.4204 GPRESSURE: 26840 0.873289 169.579 60.3925 61.8292 131.463 263.216 -13.2619 61.8037 4.58806 PRESSAVG: 26840 -77.5478 28.1946 -39.2268 32.9256 86.463 103.264 -126.284 -21.3369 -39.7325 GPRESSAVG: 26840 -76.0394 31.5241 -38.5772 33.6747 84.5035 96.6542 -120.934 -17.2094 -37.9713 TIMING: 26840 CPU: 79.5927, 0.00290073/step Wall: 79.5927, 0.00290073/step, 0.000128921 hours remaining, 205.496094 MB of memory in use. ENERGY: 26840 385.6735 1139.9727 1781.9758 55.7746 -256770.5705 30482.7202 80.8841 0.0000 11489.4382 -211354.1315 100.3401 -222843.5697 -211317.6728 100.3053 3.9940 45.6415 529369.3186 -10.2724 -9.8357 PRESSURE: 26880 -13.5543 5.86625 36.316 -53.1312 -85.0757 52.4818 -85.8544 -60.6248 71.0477 GPRESSURE: 26880 18.0551 3.89011 -22.5245 -52.8386 -49.5459 42.4226 -48.0182 -58.117 131.081 PRESSAVG: 26880 -13.1345 102.086 83.7912 58.5179 -29.4923 122.773 -30.8108 -12.1842 19.5964 GPRESSAVG: 26880 -17.116 101.711 79.5398 55.0116 -26.9722 127.984 -31.6931 -13.866 21.7481 TIMING: 26880 CPU: 79.7072, 0.00286322/step Wall: 79.7072, 0.00286322/step, 9.54406e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 26880 375.2130 1132.7803 1794.1227 56.2140 -256831.2993 30482.0847 83.3473 0.0000 11564.5527 -211342.9846 100.9961 -222907.5373 -211305.7553 100.6131 -9.1941 33.1966 529258.0930 -7.6768 -7.4467 PRESSURE: 26920 -199.148 25.8562 38.5601 -22.531 -164.438 57.4656 -41.8399 52.8683 -38.0524 GPRESSURE: 26920 -143.952 71.6907 41.2984 -91.7123 -123.274 54.3833 -31.4833 48.0448 -6.49357 PRESSAVG: 26920 -9.59896 37.3999 38.4962 -20.202 -34.5702 84.8827 -59.5614 32.0565 79.6549 GPRESSAVG: 26920 -4.99877 34.9876 40.0988 -24.8751 -37.82 84.3895 -59.6722 31.4171 77.2531 TIMING: 26920 CPU: 79.8223, 0.00287625/step Wall: 79.8223, 0.00287625/step, 6.39167e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 26920 375.3605 1156.8730 1781.7588 55.0847 -256611.6278 30223.7585 82.2061 0.0000 11590.5755 -211346.0107 101.2234 -222936.5862 -211305.0948 100.5296 -133.8796 -91.2399 529363.8633 11.8286 11.4781 PRESSURE: 26960 -28.6868 83.754 -75.305 59.0244 -129.367 84.3701 -35.6067 71.8463 -48.4944 GPRESSURE: 26960 -33.3285 140.268 -94.8384 43.3221 -49.1589 70.0539 -15.7855 -3.91847 -0.255702 PRESSAVG: 26960 -72.383 83.4197 -8.11187 46.0954 -6.82564 -13.3953 -36.2464 -22.9429 97.3748 GPRESSAVG: 26960 -74.3791 80.9496 -9.40252 52.3394 -6.25456 -19.761 -36.4817 -17.5453 99.0671 TIMING: 26960 CPU: 79.9359, 0.00284002/step Wall: 79.9359, 0.00284002/step, 3.15558e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 26960 367.4674 1132.6772 1793.5106 55.1934 -256693.5065 30352.4578 81.3894 0.0000 11559.8476 -211350.9631 100.9550 -222910.8106 -211312.5073 100.7658 -68.8494 -27.5810 529481.8664 6.0554 6.1445 PRESSURE: 27000 -223.972 101.818 -168.252 76.4945 -49.0757 -6.91539 -91.504 -22.8052 3.76057 GPRESSURE: 27000 -183.883 100.235 -220.377 46.305 4.85767 43.9991 -61.8142 -31.5842 30.2665 PRESSAVG: 27000 -7.25662 46.2125 -141.865 23.108 -31.0269 6.16263 -76.6517 -8.72758 58.952 GPRESSAVG: 27000 -7.75938 53.4126 -141.513 22.1347 -30.2072 10.5661 -74.88 -12.7791 58.6375 TIMING: 27000 CPU: 80.0506, 0.00286784/step Wall: 80.0506, 0.00286783/step, 0 hours remaining, 205.496094 MB of memory in use. ENERGY: 27000 384.8901 1120.0062 1792.5022 56.6443 -256717.1175 30375.6646 80.5666 0.0000 11556.1279 -211350.7156 100.9225 -222906.8436 -211312.5590 100.4835 -89.7624 -49.5864 529228.0037 6.8895 6.8903 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 -222.261 100.799 -170.34 75.4758 -49.6067 -4.7005 -93.5918 -20.5904 -0.174139 GPRESSURE: 27000 -184.104 100.344 -220.209 46.4136 4.91865 44.0517 -61.6468 -31.5316 30.4355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 27000 384.8901 1120.0062 1792.5022 56.6443 -256717.1175 30375.6646 80.5666 0.0000 11555.7817 -211351.0619 100.9195 -222906.8436 -211313.3575 100.9195 -90.6805 -49.5834 529228.0037 -90.6805 -49.5834 PRESSURE: 27040 -13.9456 -10.0456 -43.9003 -6.2865 49.2734 -3.96551 22.236 27.1633 -18.3457 GPRESSURE: 27040 24.5483 -4.41835 -78.6151 8.57634 102.947 30.2141 39.2765 18.8304 10.4141 PRESSAVG: 27040 -42.2811 74.6059 -112.33 66.4094 43.2222 31.5919 -29.0538 33.2028 -0.427797 GPRESSAVG: 27040 -44.3323 70.9452 -112.925 68.0074 46.1361 30.095 -29.1188 34.5809 -1.32372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27040 CPU: 80.283, 0.00290046/step Wall: 80.283, 0.00290046/step, 0.000451183 hours remaining, 205.496094 MB of memory in use. ENERGY: 27040 373.4147 1160.5602 1790.1427 56.8437 -256763.3773 30458.1971 84.9122 0.0000 11523.7400 -211315.5668 100.6397 -222839.3068 -211277.9546 100.7121 5.6607 45.9697 528774.5499 0.1711 0.1600 PRESSURE: 27080 -11.1904 150.559 -233.108 135.281 -25.0403 -79.4425 -152.524 36.9934 -88.9567 GPRESSURE: 27080 11.0427 145.447 -198.463 97.795 24.6856 -67.4197 -147.144 68.7896 -29.5052 PRESSAVG: 27080 -38.3774 -19.4332 -150.9 -19.4593 54.9063 -16.8171 -82.8416 66.7365 31.3173 GPRESSAVG: 27080 -36.2652 -18.7604 -149.339 -22.396 50.7303 -11.2727 -81.2918 64.8031 33.2169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27080 CPU: 80.3977, 0.00286593/step Wall: 80.3977, 0.00286593/step, 0.000413968 hours remaining, 205.496094 MB of memory in use. ENERGY: 27080 385.3433 1157.8312 1792.9912 56.4277 -256711.7471 30359.6676 82.2110 0.0000 11588.9111 -211288.3640 101.2088 -222877.2751 -211251.0937 100.9943 -41.7291 2.0744 529243.5256 15.9487 15.8940 PRESSURE: 27120 -290.731 -124.541 -71.5116 -148.558 50.6961 -116.861 22.9397 -0.929274 163.855 GPRESSURE: 27120 -234.049 -78.807 -4.58976 -200.406 53.8425 -100.723 -77.0331 -2.51453 238.168 PRESSAVG: 27120 -60.2342 52.4856 -142.746 29.0215 -20.1334 -34.7039 -49.5894 101.949 67.7853 GPRESSAVG: 27120 -58.5077 54.4721 -145.644 30.4088 -20.3633 -32.3425 -51.5895 103.755 66.9656 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27120 CPU: 80.5137, 0.00290217/step Wall: 80.5137, 0.00290217/step, 0.000386956 hours remaining, 205.496094 MB of memory in use. ENERGY: 27120 372.4626 1152.3373 1788.5132 59.4768 -256834.5646 30542.4623 79.0856 0.0000 11548.2102 -211292.0165 100.8534 -222840.2267 -211253.2873 100.7364 -25.3933 19.3206 528985.8766 -4.1941 -3.9685 PRESSURE: 27160 197.584 59.8496 -108.93 27.0144 -37.846 52.2252 -99.0044 98.6604 86.3585 GPRESSURE: 27160 226.537 80.0639 -125.654 14.4525 -6.65096 38.3525 -40.2558 134.697 155.286 PRESSAVG: 27160 -54.9187 77.9891 -96.138 44.3112 4.51787 -51.0298 -41.5887 25.2357 39.29 GPRESSAVG: 27160 -52.574 74.5414 -87.7123 42.8014 1.96045 -53.2162 -40.5871 24.2313 40.6759 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27160 CPU: 80.6282, 0.0028612/step Wall: 80.6282, 0.0028612/step, 0.000349702 hours remaining, 205.496094 MB of memory in use. ENERGY: 27160 393.4422 1158.9730 1789.6520 54.0397 -257054.9377 30729.4945 81.4746 0.0000 11572.7821 -211275.0796 101.0680 -222847.8617 -211235.2990 100.7849 82.0323 125.0574 528917.0505 -3.7036 -3.3126 PRESSURE: 27200 -176.67 -41.8534 63.0996 -59.127 -45.3601 -55.652 -25.7825 -66.4681 104.102 GPRESSURE: 27200 -160.497 -32.3606 68.7138 -27.4533 33.9975 -46.5698 -11.7278 -71.2498 138.425 PRESSAVG: 27200 -33.308 11.5229 -81.6609 -5.80784 -50.0009 -50.3243 -128.468 -41.2539 136.441 GPRESSAVG: 27200 -33.8937 12.6081 -87.9435 -4.55308 -46.9089 -57.8504 -125 -36.1022 134.051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27200 CPU: 80.7431, 0.00287235/step Wall: 80.7431, 0.00287235/step, 0.00031915 hours remaining, 205.496094 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: 27200 379.1054 1149.2891 1787.5765 62.4928 -256750.2368 30483.6745 80.5846 0.0000 11564.5326 -211242.9812 100.9959 -222807.5138 -211206.3106 101.0116 -39.3091 3.9752 529372.1458 17.7106 17.7494 PRESSURE: 27240 -101.149 18.8836 63.3943 36.5241 -122.276 45.5675 -73.2795 -15.9683 36.7837 GPRESSURE: 27240 -102.184 33.1083 9.85117 5.83104 -65.9822 55.2668 -64.8622 -81.4341 107.312 PRESSAVG: 27240 -4.13522 20.9314 44.7507 16.5642 -101.744 -54.5097 -74.5898 -82.8239 52.666 GPRESSAVG: 27240 -9.40092 16.7076 43.6857 18.7276 -97.2117 -45.8156 -77.3906 -94.1633 54.6761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27240 CPU: 80.8569, 0.00284441/step Wall: 80.8569, 0.00284441/step, 0.000284441 hours remaining, 205.496094 MB of memory in use. ENERGY: 27240 367.6271 1155.8179 1785.1864 63.4715 -256671.4580 30368.6473 78.9982 0.0000 11604.3430 -211247.3665 101.3436 -222851.7096 -211208.7196 101.2268 -62.2140 -20.2848 529344.4144 -17.7378 -17.3122 PRESSURE: 27280 10.3009 -25.6471 66.0389 2.30334 -129.437 49.1107 -90.1684 -1.92289 -66.6175 GPRESSURE: 27280 60.722 -31.3989 140.553 -28.6725 -50.6093 11.2708 -154.495 18.6339 -67.9878 PRESSAVG: 27280 -42.147 26.6286 67.1476 51.8019 -15.4019 56.4713 -82.2377 -10.5615 83.8814 GPRESSAVG: 27280 -39.1156 29.4509 65.87 51.6332 -18.5953 52.4371 -87.7763 -4.85819 83.6626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27280 CPU: 80.97, 0.00282805/step Wall: 80.97, 0.00282805/step, 0.000251382 hours remaining, 205.496094 MB of memory in use. ENERGY: 27280 398.1092 1148.3712 1797.6756 57.0826 -256684.0568 30365.3875 85.2964 0.0000 11614.0588 -211218.0756 101.4285 -222832.1344 -211180.5599 101.1060 -61.9178 -19.2917 529484.9983 8.7775 8.6506 PRESSURE: 27320 -13.2124 -34.7227 150.173 -17.8204 -90.3611 50.2725 8.39175 -11.3439 -135.454 GPRESSURE: 27320 48.6152 1.30313 202.128 -41.0406 -50.6363 26.3578 16.9276 -34.2853 -98.6403 PRESSAVG: 27320 41.9659 -15.5788 131.572 9.9119 -74.9578 -16.4986 -22.7974 -72.1323 3.99316 GPRESSAVG: 27320 43.6135 -16.7517 132.244 11.455 -74.5504 -21.2528 -23.5461 -70.4581 1.86153 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27320 CPU: 81.0844, 0.0028597/step Wall: 81.0844, 0.0028597/step, 0.000222421 hours remaining, 205.496094 MB of memory in use. ENERGY: 27320 391.0122 1121.4643 1797.5605 57.6974 -256571.5933 30364.7526 78.0991 0.0000 11622.1579 -211138.8492 101.4992 -222761.0071 -211101.9926 101.4061 -79.6760 -33.5538 529900.2583 -9.6663 -9.6918 PRESSURE: 27360 154.3 -1.5704 159.811 -38.4941 21.3607 38.9407 21.4596 -26.2519 84.9334 GPRESSURE: 27360 190.219 34.6923 177.622 -93.0417 44.824 34.1312 1.49749 12.1994 148.949 PRESSAVG: 27360 26.0042 59.1279 113.487 50.9435 -20.8335 65.5968 -30.0458 -7.47468 -16.6085 GPRESSAVG: 27360 27.9577 60.4199 115.279 44.049 -25.3282 67.4114 -29.7729 -11.0643 -13.5524 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27360 CPU: 81.2, 0.00289178/step Wall: 81.2, 0.00289178/step, 0.000192786 hours remaining, 205.496094 MB of memory in use. ENERGY: 27360 374.2845 1168.5786 1796.8190 55.6900 -256791.0325 30569.8629 75.8110 0.0000 11599.4388 -211150.5477 101.3008 -222749.9865 -211112.2264 101.4298 86.8647 127.9974 529543.4097 -3.8126 -3.6409 PRESSURE: 27400 -108.027 90.0548 81.0935 14.3299 -140.661 194.508 -19.1761 168.209 -37.7399 GPRESSURE: 27400 -104.187 74.2445 71.1992 68.9082 -84.7466 183.559 -6.83876 195.964 31.9833 PRESSAVG: 27400 -4.08236 47.7737 79.063 -14.2002 -9.0506 54.4226 -41.0868 14.5824 53.9802 GPRESSAVG: 27400 -8.67608 54.2377 81.1851 -14.0939 -2.2902 51.4754 -38.0279 17.9294 51.3176 TIMING: 27400 CPU: 81.3159, 0.00289622/step Wall: 81.3159, 0.00289622/step, 0.000160901 hours remaining, 205.496094 MB of memory in use. ENERGY: 27400 396.2766 1133.9711 1797.9041 54.6470 -256624.5775 30415.2021 78.6466 0.0000 11606.1935 -211141.7364 101.3598 -222747.9300 -211104.3909 101.5225 -95.4760 -52.3168 529895.5243 13.6157 13.4505 PRESSURE: 27440 -69.7514 34.7685 -17.6772 -35.2043 -96.3414 -10.7665 -79.3956 22.8237 119.372 GPRESSURE: 27440 -46.5566 -43.7663 -46.2523 31.2777 -61.7337 -7.31764 -70.258 26.6633 185.255 PRESSAVG: 27440 -60.4385 63.992 -6.04273 -6.77442 -18.4458 88.8747 -85.2376 90.1839 69.0286 GPRESSAVG: 27440 -58.9817 60.2 -11.3053 -5.59949 -19.6766 86.565 -79.9296 88.7873 69.2288 TIMING: 27440 CPU: 81.4306, 0.00286786/step Wall: 81.4306, 0.00286786/step, 0.00012746 hours remaining, 205.496094 MB of memory in use. ENERGY: 27440 383.7773 1170.6136 1789.7880 60.8851 -256628.0165 30416.7664 85.4041 0.0000 11595.0853 -211125.6968 101.2628 -222720.7820 -211084.6160 101.6768 -15.5735 25.6548 529689.4007 -3.2852 -3.1432 PRESSURE: 27480 -115.305 30.1858 -92.2099 -17.9098 -23.1175 5.70511 -88.2781 49.3638 119.994 GPRESSURE: 27480 -75.1517 31.6061 -100.506 22.7825 28.2993 0.131771 -73.5977 63.0614 157.64 PRESSAVG: 27480 -47.7323 74.0394 -12.5835 10.3796 -4.22375 28.5878 -45.1349 80.4737 49.4375 GPRESSAVG: 27480 -48.5163 71.7166 -12.5504 13.5963 -7.35269 35.3946 -49.6475 79.1635 53.2457 TIMING: 27480 CPU: 81.5455, 0.00287158/step Wall: 81.5455, 0.00287158/step, 9.57195e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 27480 387.1470 1158.6763 1798.1789 56.9390 -256643.9671 30378.7027 86.1122 0.0000 11666.6829 -211111.5281 101.8880 -222778.2110 -211074.9893 101.5955 -6.1429 36.9293 529177.6848 -0.8395 -0.8744 PRESSURE: 27520 44.7851 69.1991 -110.109 52.1075 125.242 -16.786 -70.6502 -6.0769 92.5003 GPRESSURE: 27520 70.0821 73.0685 -126.063 11.483 148.413 -52.8385 -119.569 35.4443 161.61 PRESSAVG: 27520 -111.205 41.9353 -67.0467 12.3163 -70.811 -26.1859 -38.3973 -8.15491 117.8 GPRESSAVG: 27520 -112.466 37.4875 -61.8837 14.4544 -70.3871 -25.8251 -41.5122 -10.6444 118.731 TIMING: 27520 CPU: 81.6621, 0.00291554/step Wall: 81.6621, 0.00291554/step, 6.47899e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 27520 379.5381 1149.3962 1796.0840 55.2174 -256603.4752 30423.1469 83.3905 0.0000 11622.0411 -211094.6610 101.4982 -222716.7021 -211056.5267 101.6997 87.5091 126.7015 528838.2917 -21.4051 -21.3741 PRESSURE: 27560 -50.2601 -23.2154 -82.0164 -20.1565 -270.633 -83.6665 -14.7356 -74.5006 -151.914 GPRESSURE: 27560 -26.9206 16.483 -97.7774 -20.912 -218.247 -87.9445 -29.8464 -96.2472 -105.371 PRESSAVG: 27560 46.4057 73.6827 -155.064 74.2715 34.7267 5.9134 -97.9689 23.576 -7.0777 GPRESSAVG: 27560 47.5946 77.5691 -162.642 74.5901 35.667 1.73651 -93.2815 26.2467 -8.47454 TIMING: 27560 CPU: 81.776, 0.0028486/step Wall: 81.776, 0.0028486/step, 3.16511e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 27560 390.1782 1167.1088 1795.8966 54.2615 -256454.5288 30179.1119 80.9509 0.0000 11691.7842 -211095.2366 102.1073 -222787.0208 -211058.3336 101.8925 -157.6022 -116.8460 529263.1802 24.6849 24.9290 PRESSURE: 27600 114.796 11.276 -90.8424 2.64598 44.4154 87.7025 -30.6583 89.6669 153.047 GPRESSURE: 27600 152.551 36.308 -32.8568 -33.4292 94.1076 113.677 -50.4218 93.5666 187.995 PRESSAVG: 27600 -17.0242 22.6133 -79.7562 17.8731 -71.0689 0.00845835 -15.7032 -0.413899 44.9364 GPRESSAVG: 27600 -16.6833 19.3783 -72.2082 16.7967 -69.9351 -1.65588 -20.7223 -1.70137 43.3028 TIMING: 27600 CPU: 81.89, 0.00284779/step Wall: 81.89, 0.00284779/step, 0 hours remaining, 205.496094 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: 27600 381.8629 1179.5534 1801.4437 52.3712 -256823.9025 30573.3512 83.7300 0.0000 11672.4974 -211079.0927 101.9388 -222751.5901 -211040.3459 101.9540 104.0863 144.8845 528919.5536 -14.3856 -14.4385 TCL: Setting parameter langevintemp to 105 TCL: Setting parameter langevinpistontemp to 105 TCL: Running for 600 steps PRESSURE: 27600 116.27 10.4673 -90.1001 1.83739 40.3136 86.2346 -29.9158 88.1992 153.987 GPRESSURE: 27600 152.727 36.366 -32.8588 -33.3712 93.8692 113.671 -50.4235 93.5608 188.339 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 381.8629 1179.5534 1801.4437 52.3712 -256823.9024 30573.3512 83.7300 0.0000 11672.1492 -211079.4408 101.9358 -222751.5900 -211042.2299 101.9358 103.5235 144.9782 528919.5536 103.5235 144.9782 PRESSURE: 27640 -105.031 123.414 -43.042 90.541 -284.266 104.069 -27.6718 135.601 -128.455 GPRESSURE: 27640 -64.1608 115.665 -42.8411 95.5168 -280.422 77.2395 -22.1086 118.329 -45.3264 PRESSAVG: 27640 8.83684 119.758 -28.3662 99.5595 -60.473 68.5065 6.11118 87.1954 110.693 GPRESSAVG: 27640 10.3278 120.462 -30.7742 105.637 -62.7519 78.1325 7.04358 85.3378 110.969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27640 CPU: 82.0106, 0.00284753/step Wall: 82.0106, 0.00284753/step, 0.000442949 hours remaining, 205.496094 MB of memory in use. ENERGY: 27640 392.2769 1171.1235 1794.5892 60.1517 -256499.8408 30195.0695 81.7762 0.0000 11740.3125 -211064.5414 102.5311 -222804.8538 -211024.5407 101.5947 -172.5839 -129.9699 529464.1608 19.6855 19.5150 PRESSURE: 27680 -40.5095 48.2464 -90.1188 15.9698 -151.227 75.5418 -148.023 122.543 -39.9181 GPRESSURE: 27680 11.2127 10.7028 -135.191 67.9052 -81.7304 75.7061 -127.74 133.258 -38.8753 PRESSAVG: 27680 16.1575 57.6578 -59.7098 31.1601 -113.274 -29.3909 -71.038 12.8626 71.8022 GPRESSAVG: 27680 14.3993 63.2208 -57.787 21.6327 -112.162 -33.5225 -70.0836 13.3535 73.2833 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27680 CPU: 82.1248, 0.00285471/step Wall: 82.1248, 0.00285471/step, 0.000412347 hours remaining, 205.496094 MB of memory in use. ENERGY: 27680 368.2665 1159.4500 1778.2062 64.9700 -256458.1874 30321.0915 84.2400 0.0000 11643.2334 -211038.7298 101.6833 -222681.9632 -211001.1405 101.9704 -77.2181 -36.4643 529622.5663 -8.4380 -8.1598 PRESSURE: 27720 -25.3907 143.463 11.8307 95.3783 123.1 -78.2127 -94.5087 -7.36064 -208.044 GPRESSURE: 27720 33.8228 205.427 59.285 14.4792 141.742 -39.6486 -68.4057 -7.00343 -162.191 PRESSAVG: 27720 45.8158 113.252 -53.1384 62.7946 -12.4254 -26.9815 -141.981 37.6682 -20.6512 GPRESSAVG: 27720 46.1652 109.731 -56.6975 63.5734 -13.4426 -27.0678 -143.202 41.6556 -19.6793 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27720 CPU: 82.2386, 0.00284543/step Wall: 82.2386, 0.00284543/step, 0.00037939 hours remaining, 205.496094 MB of memory in use. ENERGY: 27720 380.7185 1174.0819 1794.9794 63.3656 -256655.8647 30447.4111 82.7628 0.0000 11725.8705 -210986.6750 102.4049 -222712.5455 -210947.1548 102.2597 -36.7780 4.4579 529825.8071 4.2464 4.3478 PRESSURE: 27760 29.7747 116.063 -25.0451 104.38 -203.418 77.8346 -121.9 114.21 -73.0988 GPRESSURE: 27760 89.6566 66.0956 -41.1743 94.4922 -131.484 30.5722 -54.8187 141.166 -69.1601 PRESSAVG: 27760 4.50729 65.0411 72.9964 39.1269 23.2688 74.574 -37.5198 131.554 -55.179 GPRESSAVG: 27760 1.72562 63.327 71.209 38.4151 27.5383 75.556 -34.6181 133.407 -56.5603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27760 CPU: 82.3532, 0.00286564/step Wall: 82.3532, 0.00286564/step, 0.000350244 hours remaining, 205.496094 MB of memory in use. ENERGY: 27760 379.1540 1167.2843 1799.8493 59.3602 -256438.1273 30266.9483 79.9050 0.0000 11691.0213 -210994.6050 102.1006 -222685.6263 -210956.0697 102.2863 -82.2472 -36.9957 529573.7012 -9.1343 -9.0988 PRESSURE: 27800 16.6835 -94.0713 32.7887 -74.5862 -6.22931 -85.2375 -36.5936 -81.3598 -145.149 GPRESSURE: 27800 43.1074 -81.5965 70.6428 -23.8147 51.1416 -81.6788 -95.1794 -87.8775 -106.712 PRESSAVG: 27800 55.4777 3.31879 15.2899 13.6467 10.5639 -16.97 -66.5272 -1.16638 -18.7831 GPRESSAVG: 27800 54.083 6.74656 17.9258 9.85961 9.8216 -13.9277 -63.0461 -13.4703 -16.7581 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27800 CPU: 82.4671, 0.00284779/step Wall: 82.4671, 0.00284779/step, 0.000316421 hours remaining, 205.496094 MB of memory in use. ENERGY: 27800 399.4810 1188.4483 1787.9021 64.0573 -256529.1619 30324.1405 77.2974 0.0000 11727.4629 -210960.3725 102.4189 -222687.8354 -210922.8611 102.2436 -44.8984 -4.1545 529465.7338 15.7528 15.7155 PRESSURE: 27840 -79.7967 -16.2048 9.73381 -5.42782 24.0217 -16.0819 5.53406 -54.2849 -171.163 GPRESSURE: 27840 -34.3065 0.309887 -45.1879 -13.3995 44.0236 -42.0857 0.533448 -138.13 -110.591 PRESSAVG: 27840 41.7952 -77.4076 -30.2756 -63.9924 112.019 49.2348 -74.7559 34.9534 -121.236 GPRESSAVG: 27840 45.3354 -85.875 -30.4131 -55.1763 105.702 46.9632 -80.6762 45.3417 -119.545 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27840 CPU: 82.5814, 0.00285665/step Wall: 82.5814, 0.00285665/step, 0.000285665 hours remaining, 205.496094 MB of memory in use. ENERGY: 27840 390.0658 1157.9345 1797.5629 59.6630 -256532.8468 30355.9609 79.2962 0.0000 11738.9625 -210953.4011 102.5193 -222692.3636 -210914.8194 102.4638 -75.6460 -33.6248 529196.1745 10.8594 10.4973 PRESSURE: 27880 -42.0706 57.6012 -46.1424 86.4803 -68.7678 -0.805322 -37.803 -16.8003 -182.671 GPRESSURE: 27880 -36.5772 82.4598 -91.4802 54.911 -28.3064 38.5575 24.2304 -51.823 -103.536 PRESSAVG: 27880 -4.32247 52.642 -100.331 70.6031 -15.9256 -26.091 -81.0087 -62.5364 4.77142 GPRESSAVG: 27880 -3.31699 58.0807 -102.469 68.152 -13.7346 -27.5937 -77.7975 -67.5322 0.701456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27880 CPU: 82.696, 0.00286351/step Wall: 82.696, 0.00286351/step, 0.000254534 hours remaining, 205.496094 MB of memory in use. ENERGY: 27880 386.2554 1158.7264 1789.5848 58.6876 -256428.0051 30236.7628 81.3632 0.0000 11757.4273 -210959.1974 102.6805 -222716.6247 -210921.6665 102.4244 -97.8366 -56.1398 529480.5021 -5.1589 -5.4501 PRESSURE: 27920 -119.502 -82.3785 -47.7589 -35.6775 -76.2895 11.5867 -69.9298 18.4686 22.4547 GPRESSURE: 27920 -52.4692 -77.4356 -94.7237 -56.7499 -22.9765 -10.8854 -53.3694 -14.3292 31.7302 PRESSAVG: 27920 -22.482 -56.8245 -105.015 -7.70342 -20.3053 -15.5951 -110.478 -10.4929 64.5825 GPRESSAVG: 27920 -23.1171 -59.5783 -99.2632 -9.05642 -18.3611 -17.3181 -118.333 -7.83814 63.5274 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27920 CPU: 82.8103, 0.00285751/step Wall: 82.8103, 0.00285751/step, 0.000222251 hours remaining, 205.496094 MB of memory in use. ENERGY: 27920 394.8781 1153.4388 1788.9253 56.7352 -256679.0683 30492.7831 78.6759 0.0000 11768.4712 -210945.1607 102.7770 -222713.6319 -210905.8674 102.4345 -57.7789 -14.5718 528936.8040 7.2651 7.3498 PRESSURE: 27960 72.539 36.0909 -47.4703 45.1081 -69.0438 -17.2139 -95.3315 -63.544 -38.9844 GPRESSURE: 27960 105.347 38.7368 -63.1965 87.0241 -32.6292 18.5017 -41.6523 -51.0903 11.703 PRESSAVG: 27960 12.0329 -17.9512 -16.5482 7.16004 -83.9922 32.7492 -61.0175 8.21139 68.5704 GPRESSAVG: 27960 9.41242 -14.5158 -20.6561 4.55942 -84.0543 30.6049 -58.9516 9.12245 70.8386 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27960 CPU: 82.9241, 0.00284608/step Wall: 82.9241, 0.00284608/step, 0.000189739 hours remaining, 205.496094 MB of memory in use. ENERGY: 27960 398.2913 1168.4667 1801.1448 62.0740 -256661.2856 30525.2501 80.4437 0.0000 11667.3514 -210958.2636 101.8939 -222625.6150 -210918.2853 102.3270 -11.8297 28.1401 528979.9794 -1.1296 -1.2678 PRESSURE: 28000 -16.8603 4.91261 -47.0892 -13.6849 -0.0759422 -23.9566 -130.657 -78.7962 215.545 GPRESSURE: 28000 32.4231 78.7386 -14.3109 -24.4516 32.5075 8.44994 -139.982 -93.0074 255.885 PRESSAVG: 28000 -35.3698 68.1387 -21.5474 59.1097 -23.4428 36.0977 -87.9342 -6.54473 53.4491 GPRESSAVG: 28000 -34.4064 62.3617 -20.8761 64.0072 -23.8237 42.4942 -82.6342 -6.4864 51.8861 TIMING: 28000 CPU: 83.0394, 0.00288361/step Wall: 83.0394, 0.00288361/step, 0.0001602 hours remaining, 205.496094 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: 28000 380.0702 1176.4691 1786.7395 60.0121 -256646.0920 30447.5464 80.4409 0.0000 11779.6694 -210935.1445 102.8748 -222714.8138 -210894.7360 102.4587 66.2029 106.9386 528616.0375 -1.7879 -2.1147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES PRESSURE: 28040 -55.367 103.108 21.309 71.4846 -78.2772 179.128 -43.6185 88.5201 -48.615 GPRESSURE: 28040 -54.8682 95.4333 44.1466 57.6082 -40.6095 151.461 -56.8974 126.479 37.4039 PRESSAVG: 28040 -4.62907 75.2727 -49.593 48.87 -114.788 153.187 -117.972 69.9757 117.511 GPRESSAVG: 28040 -3.25054 80.6441 -45.9133 48.1324 -116.356 152.68 -127.943 66.283 117.887 TIMING: 28040 CPU: 83.1828, 0.00358514/step Wall: 83.1828, 0.00358514/step, 0.00015934 hours remaining, 205.496094 MB of memory in use. ENERGY: 28040 390.8005 1163.9695 1793.2453 64.6377 -256435.5253 30321.2657 82.6036 0.0000 11716.2971 -210902.7059 102.3213 -222619.0030 -210865.2489 102.6204 -60.7531 -19.3579 529029.1384 -0.6353 -0.5732 PRESSURE: 28080 -131.139 -17.2946 -87.4129 -33.8971 -149.657 135.349 -134.464 94.4317 -298.848 GPRESSURE: 28080 -61.9451 -5.63954 -125.182 -55.1365 -141.562 104.52 -159.622 96.7893 -246.077 PRESSAVG: 28080 8.64595 26.5719 78.0721 3.38842 -9.69803 132.526 22.5622 66.3812 35.5335 GPRESSAVG: 28080 9.06158 27.3607 77.5667 -4.0007 -7.6859 132.847 30.0323 66.1745 32.9026 TIMING: 28080 CPU: 83.2968, 0.00284789/step Wall: 83.2968, 0.00284789/step, 9.49296e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 28080 392.1471 1160.6410 1800.8773 54.0258 -256353.5923 30227.6623 82.2622 0.0000 11746.9650 -210889.0116 102.5892 -222635.9767 -210853.0559 102.8578 -193.2145 -149.8613 529480.6088 11.4938 11.4261 PRESSURE: 28120 130.361 32.6208 12.0585 -1.68046 -156.42 75.2673 2.28856 49.346 -29.3915 GPRESSURE: 28120 150.412 72.8548 47.953 -22.3992 -150 40.0814 -18.5998 64.9832 74.3271 PRESSAVG: 28120 10.0954 69.6819 -67.3667 46.1693 -50.578 58.2934 -90.103 24.788 49.6232 GPRESSAVG: 28120 11.3242 69.5651 -67.6766 53.17 -54.4595 52.8196 -87.5056 27.05 51.2543 TIMING: 28120 CPU: 83.4109, 0.00285254/step Wall: 83.4109, 0.00285254/step, 6.33898e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 28120 408.8992 1160.1918 1786.7889 56.2808 -256533.3660 30465.7961 79.2553 0.0000 11709.5246 -210866.6294 102.2622 -222576.1540 -210831.0160 102.7630 -18.4838 24.9129 529051.9093 3.0469 2.7064 PRESSURE: 28160 17.5691 181.164 -91.9613 116.48 197.101 -63.6694 -96.6645 -54.1372 234.023 GPRESSURE: 28160 50.7463 241.767 -89.7187 102.322 219.17 -21.8804 -112.191 -15.5453 306.415 PRESSAVG: 28160 22.5728 61.2594 -49.4597 11.3699 -31.0254 78.0201 -53.1578 64.5346 -13.1269 GPRESSAVG: 28160 20.2601 64.2017 -50.4672 11.9958 -28.6139 84.2558 -58.3733 63.2486 -13.1619 TIMING: 28160 CPU: 83.524, 0.00282941/step Wall: 83.524, 0.00282941/step, 3.14379e-05 hours remaining, 205.496094 MB of memory in use. ENERGY: 28160 381.6108 1168.1224 1809.3809 58.3386 -256663.5890 30518.3260 85.3740 0.0000 11784.5825 -210857.8538 102.9177 -222642.4363 -210822.4028 102.8047 149.5643 192.1107 528624.8484 -7.1931 -7.1719 PRESSURE: 28200 -98.9025 -8.44027 -80.7596 -37.3425 8.31884 39.9538 -110.598 70.3616 -179.719 GPRESSURE: 28200 -51.4712 -92.0857 -43.0108 12.0859 45.3002 -24.1579 -86.5785 41.6381 -141.838 PRESSAVG: 28200 -48.5373 116.204 -65.3917 67.4721 21.7839 25.7055 -80.247 53.1767 27.61 GPRESSAVG: 28200 -49.2642 110.79 -65.7447 68.0444 21.6662 22.0122 -78.4263 54.4802 28.7533 TIMING: 28200 CPU: 83.6377, 0.00284083/step Wall: 83.6377, 0.00284083/step, 0 hours remaining, 205.496094 MB of memory in use. ENERGY: 28200 400.1200 1137.7231 1796.8947 60.6569 -256394.8581 30307.0490 80.2481 0.0000 11782.0981 -210830.0682 102.8960 -222612.1662 -210792.1990 102.9605 -90.1010 -49.3364 528965.4989 0.2855 0.3851 TCL: Setting parameter langevintemp to 106 TCL: Setting parameter langevinpistontemp to 106 TCL: Running for 600 steps PRESSURE: 28200 -102.182 -9.74013 -83.4922 -38.6419 7.01948 38.4798 -113.33 68.8873 -181.321 GPRESSURE: 28200 -51.7815 -92.0838 -43.0724 12.0883 45.2614 -24.1504 -86.6399 41.6452 -141.696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 28200 400.1200 1137.7231 1796.8947 60.6569 -256394.8578 30307.0490 80.2481 0.0000 11781.7419 -210830.4241 102.8929 -222612.1660 -210792.4796 102.8929 -92.1614 -49.4053 528965.4989 -92.1614 -49.4053 PRESSURE: 28240 -88.8794 102.414 55.4625 104.853 -1.40397 21.8147 -37.3387 36.7686 -134.068 GPRESSURE: 28240 -26.1246 74.0607 -0.54814 85.0373 42.4061 4.6692 -10.6774 22.6429 -115.479 PRESSAVG: 28240 3.34047 61.9421 -54.905 46.4769 -4.31812 -25.6289 -118.52 0.517918 -5.19542 GPRESSAVG: 28240 1.80019 56.8287 -56.8819 41.5264 -4.06 -24.4532 -110.831 -2.5444 -4.87969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28240 CPU: 83.7583, 0.0028477/step Wall: 83.7583, 0.0028477/step, 0.000442975 hours remaining, 205.496094 MB of memory in use. ENERGY: 28240 378.6065 1163.3452 1796.6149 58.4571 -256327.5149 30218.1892 81.1845 0.0000 11802.2572 -210828.8602 103.0720 -222631.1175 -210790.0841 103.0410 -74.7839 -33.0657 529175.3402 -2.0577 -2.3798 LDB: ============= START OF LOAD BALANCING ============== 87.4655 LDB: ============== END OF LOAD BALANCING =============== 87.4657 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87.4673 PRESSURE: 28280 89.0209 65.2436 170.599 71.5282 -13.2312 -13.017 12.8075 44.4923 -19.1015 GPRESSURE: 28280 123.343 45.1114 140.739 48.1528 39.1582 -17.1068 45.1555 -3.89842 21.7651 PRESSAVG: 28280 -34.9198 37.5139 63.4267 50.1839 47.3732 -22.6752 -66.1385 4.71089 -73.9108 GPRESSAVG: 28280 -33.391 41.916 62.9726 53.3797 49.4247 -25.4119 -68.7024 10.5142 -76.6624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28280 CPU: 83.8767, 0.0029596/step Wall: 83.8767, 0.0029596/step, 0.000427498 hours remaining, 206.398438 MB of memory in use. ENERGY: 28280 377.6253 1170.1725 1798.3833 50.9870 -256582.1053 30394.3239 80.7277 0.0000 11853.0786 -210856.8071 103.5159 -222709.8857 -210818.7930 103.0502 18.8961 61.4220 528854.2502 -20.4858 -20.2096 PRESSURE: 28320 -43.4897 25.3936 50.6984 -17.1907 33.4786 -63.5285 -68.2925 1.84397 -63.9731 GPRESSURE: 28320 -12.7435 61.4876 19.3983 -91.997 75.0307 -41.0901 -77.4981 9.36976 -18.3558 PRESSAVG: 28320 40.2294 34.4794 72.9594 13.4842 43.6685 -76.1133 -69.9883 -3.88004 -39.7046 GPRESSAVG: 28320 35.7644 41.2229 73.0625 13.8251 44.9448 -70.4566 -73.3189 -8.7555 -37.0045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28320 CPU: 83.991, 0.00285773/step Wall: 83.991, 0.00285773/step, 0.00038103 hours remaining, 206.601562 MB of memory in use. ENERGY: 28320 402.5129 1171.4821 1791.7387 56.3764 -256606.5233 30405.0043 83.0328 0.0000 11868.8762 -210827.4998 103.6538 -222696.3760 -210788.7354 103.2570 -24.6614 14.6438 528818.9848 14.7311 14.5682 LDB: ============= START OF LOAD BALANCING ============== 87.7549 LDB: Largest compute 4827 load 0.028131 is 24.6% of average load 0.114244 LDB: Average compute 0.001694 is 1.5% of average load 0.114244 LDB: TIME 87.7573 LOAD: AVG 0.114244 MAX 0.161798 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.602 MB LDB: TIME 87.7575 LOAD: AVG 0.114244 MAX 0.161798 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.664 MB LDB: TIME 87.7576 LOAD: AVG 0.114244 MAX 0.161798 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.664 MB LDB: ============== END OF LOAD BALANCING =============== 87.7595 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87.7637 PRESSURE: 28360 -75.7104 73.5697 71.4329 -1.15542 -140.94 -13.0643 54.2062 -8.25499 -198.252 GPRESSURE: 28360 -31.9804 86.0875 57.208 1.26691 -90.4302 -1.2925 56.4575 48.1612 -163.348 PRESSAVG: 28360 11.0361 49.7165 -13.1346 -8.84814 13.657 -9.05051 -76.7369 28.4494 50.3926 GPRESSAVG: 28360 15.2444 43.5554 -5.60267 -8.91257 10.5795 -14.8053 -80.391 34.8378 49.9573 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28360 CPU: 84.1151, 0.00310448/step Wall: 84.1151, 0.00310448/step, 0.000379436 hours remaining, 204.859375 MB of memory in use. ENERGY: 28360 379.4549 1166.4393 1793.8764 59.5840 -256182.4214 30125.4092 84.9501 0.0000 11732.5499 -210840.1575 102.4633 -222572.7074 -210801.1620 102.8616 -138.3009 -95.2529 529565.0879 25.0286 25.2604 PRESSURE: 28400 -3.39285 67.1355 -94.4425 -4.66314 -130.372 3.69255 -77.2483 -24.8948 -19.8431 GPRESSURE: 28400 43.2803 71.9393 -139.186 -11.4691 -92.7071 47.6775 -25.4106 -48.5691 24.8833 PRESSAVG: 28400 -2.11232 120.266 -42.3078 45.3644 -48.1388 -8.4775 -36.2453 -24.5936 30.4252 GPRESSAVG: 28400 0.162183 121.184 -46.9259 46.1488 -51.4233 -4.66373 -32.9043 -32.1399 30.7897 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28400 CPU: 84.2295, 0.00286008/step Wall: 84.2295, 0.00286008/step, 0.000317786 hours remaining, 205.062500 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: 28400 375.3526 1178.9765 1805.4948 61.0599 -256346.6404 30278.1567 82.1256 0.0000 11752.1724 -210813.3020 102.6346 -222565.4744 -210776.4085 103.0080 -51.2025 -8.1812 529249.2610 -6.6086 -6.8238 PRESSURE: 28440 -158.359 118.394 -46.4875 65.0668 -36.3236 26.8806 -25.0043 17.7988 100.461 GPRESSURE: 28440 -122.841 152.319 -47.0531 65.8013 -1.6791 99.1742 -27.5261 -25.6893 169.065 PRESSAVG: 28440 -15.6358 30.9448 -61.3871 -32.9186 -14.1606 18.9558 -36.9216 -0.522146 42.73 GPRESSAVG: 28440 -18.2723 30.6504 -61.9901 -36.7063 -11.963 18.1505 -37.2926 -1.3956 43.4407 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28440 CPU: 84.3439, 0.00285997/step Wall: 84.3439, 0.00285997/step, 0.000285997 hours remaining, 205.062500 MB of memory in use. ENERGY: 28440 388.2322 1171.5764 1783.3522 53.4738 -256301.0463 30261.9197 83.9889 0.0000 11746.1597 -210812.3433 102.5821 -222558.5031 -210774.9968 103.1067 -31.4072 14.8482 529256.7643 4.3112 4.4018 PRESSURE: 28480 13.7825 4.79966 19.5789 22.6961 -140.721 56.6034 21.3736 96.6836 52.9597 GPRESSURE: 28480 52.3976 0.689071 -17.9793 19.2071 -87.6938 38.5916 48.4318 82.5219 86.3843 PRESSAVG: 28480 -46.5134 61.5746 -37.8708 42.4721 -78.7005 37.5522 -24.7995 41.1556 97.965 GPRESSAVG: 28480 -49.902 62.2283 -37.739 46.4559 -76.0871 32.4027 -25.9932 44.7602 98.8727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28480 CPU: 84.459, 0.00287557/step Wall: 84.459, 0.00287557/step, 0.000255606 hours remaining, 205.062500 MB of memory in use. ENERGY: 28480 384.3002 1163.0995 1806.2982 59.9036 -256366.3332 30309.1166 84.2178 0.0000 11764.9015 -210794.4957 102.7458 -222559.3972 -210756.5785 103.0312 -24.6597 17.0294 529103.1273 -9.0830 -9.0388 PRESSURE: 28520 -2.88258 -83.3048 85.5509 -31.3935 -78.3417 2.92114 13.2589 44.8944 -27.9421 GPRESSURE: 28520 63.159 -59.9366 149.054 -49.3878 -57.191 -0.481117 -45.9381 30.6066 5.59074 PRESSAVG: 28520 -31.8609 -24.7677 23.0785 12.9771 2.36498 -9.9316 -15.8591 37.8108 19.5478 GPRESSAVG: 28520 -24.8649 -21.361 25.6341 10.1789 -0.660802 -10.4999 -19.2381 36.7144 15.4919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28520 CPU: 84.5736, 0.00286691/step Wall: 84.5736, 0.0028669/step, 0.000222981 hours remaining, 205.062500 MB of memory in use. ENERGY: 28520 381.2200 1183.6493 1795.9554 59.1247 -256541.4168 30344.3746 85.0466 0.0000 11898.3507 -210793.6956 103.9113 -222692.0462 -210756.6066 103.1001 -36.3888 3.8529 529207.4473 -3.3160 -3.3446 PRESSURE: 28560 -132.357 64.2397 42.2449 78.0521 -70.7617 -12.4909 -46.4878 -18.9799 13.0435 GPRESSURE: 28560 -92.5204 50.9071 -12.8971 26.528 -76.112 -2.18074 33.2012 -37.6927 93.878 PRESSAVG: 28560 -3.50431 -37.7499 -19.045 0.644976 -88.447 26.8324 -97.6189 46.8212 85.1447 GPRESSAVG: 28560 -6.37408 -43.3219 -20.8371 4.22985 -89.4797 31.9523 -97.5754 45.0487 89.0584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28560 CPU: 84.6882, 0.00286333/step Wall: 84.6882, 0.00286333/step, 0.000190888 hours remaining, 205.062500 MB of memory in use. ENERGY: 28560 396.6825 1164.6075 1803.4619 64.8349 -256438.2352 30267.9460 86.5440 0.0000 11856.0104 -210798.1479 103.5415 -222654.1583 -210761.0446 103.4681 -63.3584 -24.9181 529351.7845 -2.2689 -2.2651 PRESSURE: 28600 -113.141 119.413 -18.1854 60.1646 -70.2016 76.4908 -103.587 53.1593 -231.132 GPRESSURE: 28600 -110.597 105.013 -32.734 47.6886 -25.6209 126.155 -110.658 28.8546 -156.113 PRESSAVG: 28600 -31.4796 26.4749 71.4105 1.08929 33.1155 65.1774 -27.9649 51.8613 32.3101 GPRESSAVG: 28600 -33.2919 27.907 75.9034 -1.81334 36.4887 60.9235 -22.1413 54.9245 31.0382 TIMING: 28600 CPU: 84.8025, 0.00285894/step Wall: 84.8025, 0.00285894/step, 0.00015883 hours remaining, 205.062500 MB of memory in use. ENERGY: 28600 394.1803 1170.6289 1789.0741 60.9021 -256285.3618 30147.9699 83.2269 0.0000 11817.9027 -210821.4769 103.2087 -222639.3796 -210782.7123 103.2836 -138.1582 -97.4436 529512.5337 11.3153 11.4117 PRESSURE: 28640 -152.802 76.911 3.76467 -17.6993 -56.867 49.9323 -57.7356 -14.5597 -21.3751 GPRESSURE: 28640 -109.642 31.5094 -3.10425 -20.7652 -10.6406 54.9757 -54.907 -5.79828 15.2438 PRESSAVG: 28640 -52.2406 82.0519 2.80379 3.13379 18.1732 52.426 -52.8732 5.0945 32.4176 GPRESSAVG: 28640 -51.4455 83.3288 -2.01768 2.98288 16.8503 58.8538 -51.6016 6.11561 32.9006 TIMING: 28640 CPU: 84.9177, 0.00287943/step Wall: 84.9177, 0.00287943/step, 0.000127975 hours remaining, 205.062500 MB of memory in use. ENERGY: 28640 380.2512 1165.0188 1800.9727 56.3467 -256442.8194 30307.3510 82.5608 0.0000 11843.8964 -210806.4217 103.4357 -222650.3181 -210768.7711 103.1642 -77.0146 -35.0128 529137.3885 -0.5499 -0.5649 PRESSURE: 28680 241.997 128.362 29.3725 67.5953 84.1798 89.8921 -9.9472 41.8641 -67.0664 GPRESSURE: 28680 297.344 144.992 -23.0578 45.3709 86.3348 131.932 21.0344 69.3756 3.25159 PRESSAVG: 28680 45.326 99.3275 5.81764 14.937 62.8209 110.209 -48.933 56.2611 -79.6442 GPRESSAVG: 28680 50.2138 99.7935 4.18275 11.6049 61.5508 108.386 -52.7495 61.1859 -83.3121 TIMING: 28680 CPU: 85.0335, 0.00289465/step Wall: 85.0335, 0.00289465/step, 9.64882e-05 hours remaining, 205.062500 MB of memory in use. ENERGY: 28680 383.2588 1169.9607 1798.2614 53.7101 -256556.9665 30429.2857 82.3542 0.0000 11848.6878 -210791.4479 103.4775 -222640.1357 -210753.4680 103.2297 86.3701 128.9768 528400.9451 9.5009 9.4841 PRESSURE: 28720 -278.691 -41.4096 -83.5586 -60.745 -211.282 127.584 -101.824 101.015 -87.5233 GPRESSURE: 28720 -222.548 -20.2513 -100.818 -50.7529 -190.415 139.977 -95.2439 42.3732 -36.9801 PRESSAVG: 28720 -67.4896 28.3886 -41.6348 -11.4642 -26.4053 42.6101 -66.9663 15.1649 99.7287 GPRESSAVG: 28720 -71.6483 29.0224 -35.9639 -10.2443 -23.4039 44.8441 -65.1351 10.4604 100.904 TIMING: 28720 CPU: 85.1494, 0.00289856/step Wall: 85.1494, 0.00289856/step, 6.44124e-05 hours remaining, 205.062500 MB of memory in use. ENERGY: 28720 386.7032 1177.6640 1801.7858 56.1801 -256222.7607 30113.3549 90.5237 0.0000 11828.5289 -210768.0201 103.3015 -222596.5490 -210729.5607 103.2472 -192.4986 -149.9809 529357.8688 1.9446 1.9507 PRESSURE: 28760 -32.7241 -56.5523 -52.6269 -31.0372 -98.1293 27.7326 -71.034 -61.4346 -8.24792 GPRESSURE: 28760 -7.90371 -37.9702 -27.9709 -59.7222 -49.2513 92.5321 -43.4981 -88.3254 45.2319 PRESSAVG: 28760 26.9857 -19.8368 -12.5976 -19.0181 -40.9273 57.5445 -37.8144 3.99679 42.4969 GPRESSAVG: 28760 27.967 -17.8333 -15.7476 -12.0747 -44.7199 60.8117 -39.7055 -2.90354 44.5179 TIMING: 28760 CPU: 85.2642, 0.0028686/step Wall: 85.2642, 0.0028686/step, 3.18734e-05 hours remaining, 205.062500 MB of memory in use. ENERGY: 28760 382.8849 1161.6647 1808.1139 53.8004 -256303.5958 30214.7463 89.2836 0.0000 11876.5246 -210716.5773 103.7206 -222593.1019 -210677.2655 103.5999 -46.3671 -3.9744 529000.7925 9.5184 9.2550 PRESSURE: 28800 -0.554899 -62.4999 -166.121 4.28919 153.783 159.888 -206.504 47.6611 245.509 GPRESSURE: 28800 61.1229 -38.138 -120.892 30.0176 208.017 69.4069 -184.604 86.2937 257.448 PRESSAVG: 28800 -85.6414 -17.6733 -85.9667 34.0049 -15.9933 154.018 -113.347 46.6083 110.887 GPRESSAVG: 28800 -85.2382 -18.2972 -83.0803 28.2377 -11.8131 143.004 -114.846 54.2507 107.27 TIMING: 28800 CPU: 85.3775, 0.00283261/step Wall: 85.3775, 0.00283261/step, 0 hours remaining, 205.062500 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: 28800 385.0375 1160.0827 1787.7509 58.4135 -256642.9073 30554.1616 82.9883 0.0000 11894.1095 -210720.3633 103.8742 -222614.4728 -210683.6902 103.6755 132.9123 175.5296 528771.0875 3.0840 3.4062 TCL: Setting parameter langevintemp to 107 TCL: Setting parameter langevinpistontemp to 107 TCL: Running for 600 steps PRESSURE: 28800 -0.701516 -62.2206 -166.313 4.5684 155.646 159.444 -206.696 47.2179 244.285 GPRESSURE: 28800 60.8797 -38.1616 -121.113 29.9938 208.234 69.5381 -184.825 86.4256 257.297 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 385.0375 1160.0827 1787.7509 58.4135 -256642.9074 30554.1615 82.9883 0.0000 11893.7537 -210720.7192 103.8711 -222614.4730 -210684.0013 103.8711 133.0765 175.4703 528771.0875 133.0765 175.4703 PRESSURE: 28840 -137.838 8.91524 22.587 81.2169 -126.489 67.4036 -29.7885 -18.4183 -218.193 GPRESSURE: 28840 -119.248 -0.372989 10.8204 93.8149 -83.6147 72.5589 17.2903 -14.1147 -146.144 PRESSAVG: 28840 33.7456 -34.976 -37.5029 30.8221 -72.8044 99.634 -83.8505 -3.74679 12.9583 GPRESSAVG: 28840 33.1425 -36.7882 -40.3325 38.4749 -75.1009 103.276 -79.1015 -11.5274 15.226 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28840 CPU: 85.4985, 0.00285434/step Wall: 85.4985, 0.00285434/step, 0.000444009 hours remaining, 205.062500 MB of memory in use. ENERGY: 28840 409.3453 1191.3738 1791.0971 60.5092 -256418.9104 30246.2204 82.2667 0.0000 11899.2051 -210738.8929 103.9187 -222638.0980 -210702.2588 103.9170 -160.8400 -116.3354 529338.0370 -8.7002 -8.9108 PRESSURE: 28880 33.7013 84.3358 -191.934 115.436 196.674 -2.83693 -231.37 49.3648 133.986 GPRESSURE: 28880 86.854 41.169 -187.78 163.964 242.823 10.2858 -203.715 15.9061 156.472 PRESSAVG: 28880 -68.0195 19.6435 -45.0119 79.3629 72.757 65.4459 -93.8368 53.8737 39.7672 GPRESSAVG: 28880 -68.8744 17.0214 -44.2252 74.0388 72.8076 65.6449 -96.3603 57.9547 40.7133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28880 CPU: 85.6131, 0.00286518/step Wall: 85.6131, 0.00286517/step, 0.000413858 hours remaining, 205.062500 MB of memory in use. ENERGY: 28880 386.3026 1156.3031 1792.4303 54.0025 -256353.4427 30383.5083 81.7698 0.0000 11821.6871 -210677.4390 103.2417 -222499.1260 -210641.6223 103.7006 121.4538 162.0496 528666.6475 14.8349 14.8822 PRESSURE: 28920 -107.765 47.8771 44.707 13.6314 -34.4216 13.5496 59.288 109.297 -22.9622 GPRESSURE: 28920 -70.1177 -31.3361 -13.2254 -1.93639 18.8596 -14.8553 135.728 120.591 9.9948 PRESSAVG: 28920 -19.9631 73.38 -62.7821 67.7305 -19.1346 -60.4304 -79.791 24.8674 64.984 GPRESSAVG: 28920 -19.3763 68.3288 -58.9989 72.0915 -21.5296 -56.2042 -80.6637 28.6665 66.3826 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28920 CPU: 85.7279, 0.00287155/step Wall: 85.7279, 0.00287155/step, 0.000382874 hours remaining, 205.062500 MB of memory in use. ENERGY: 28920 389.0436 1166.9337 1792.7988 57.4380 -256227.0479 30181.4449 79.9263 0.0000 11887.0003 -210672.4623 103.8121 -222559.4626 -210633.7164 103.6261 -55.0496 -13.7544 528969.8186 8.6288 8.4923 PRESSURE: 28960 -42.6174 164.585 -67.1444 98.2387 -5.41006 -21.3581 -41.2194 88.9319 12.6651 GPRESSURE: 28960 -23.1105 187.894 -114.104 114.819 75.9776 -24.9477 -26.3537 69.3409 32.2735 PRESSAVG: 28960 -82.9864 105.549 -42.4994 49.2342 14.3533 5.97587 -12.8243 112.369 24.1012 GPRESSAVG: 28960 -82.1225 112.181 -49.6043 41.9473 16.3665 5.62978 -12.1774 111.365 20.7071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28960 CPU: 85.8424, 0.00286196/step Wall: 85.8424, 0.00286196/step, 0.000349795 hours remaining, 205.062500 MB of memory in use. ENERGY: 28960 371.6501 1154.4069 1812.3116 59.0089 -256328.5624 30285.0489 85.6905 0.0000 11924.4669 -210635.9787 104.1393 -222560.4456 -210597.0595 104.1152 -11.7875 28.3802 529331.0308 -14.8440 -15.0163 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: 29000 134.023 98.0261 -9.87195 13.3324 105.452 -57.5282 -31.4759 -22.7137 25.6735 GPRESSURE: 29000 184.97 98.4091 -27.4409 14.8525 136.987 -58.2243 33.2377 -31.667 75.731 PRESSAVG: 29000 2.47602 101.941 -29.6076 22.3317 21.8814 -82.5229 -30.4612 -8.81576 -14.2068 GPRESSAVG: 29000 1.4042 99.1268 -26.8019 23.1643 21.8027 -85.7957 -25.3426 -9.7381 -12.998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29000 CPU: 85.9737, 0.00328113/step Wall: 85.9737, 0.00328113/step, 0.000364569 hours remaining, 205.187500 MB of memory in use. ENERGY: 29000 375.9066 1162.2501 1800.9066 54.5770 -256630.2828 30601.2897 86.8472 0.0000 11913.7215 -210634.7842 104.0455 -222548.5058 -210598.6856 104.2829 88.3832 132.5626 528900.9262 3.3835 3.4030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 PRESSURE: 29040 215.713 107.046 108.553 12.3946 259.579 100.705 66.709 121.98 97.4201 GPRESSURE: 29040 276.732 117.265 115.393 11.0987 304.543 195.055 75.2375 91.2844 110.12 PRESSAVG: 29040 -26.7794 103.993 -15.478 11.7308 17.1956 2.76422 -52.594 28.6168 -10.0952 GPRESSAVG: 29040 -27.9198 107.497 -13.2846 12.3473 17.1072 7.56158 -53.6563 24.6194 -9.37237 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29040 CPU: 86.0901, 0.0029109/step Wall: 86.0901, 0.0029109/step, 0.00029109 hours remaining, 205.187500 MB of memory in use. ENERGY: 29040 384.9115 1146.2663 1803.8993 62.2333 -256684.4906 30726.8898 81.7414 0.0000 11844.2058 -210634.3430 103.4384 -222478.5488 -210593.2562 103.8844 190.9041 230.4647 528508.1184 -6.5597 -6.7283 PRESSURE: 29080 -219.278 -27.9806 -80.5053 -77.1861 -294.475 42.2552 -141.259 1.40395 -239.128 GPRESSURE: 29080 -167.813 11.0008 -126.26 -54.3196 -244.459 91.7964 -94.6186 -8.16566 -223.787 PRESSAVG: 29080 57.0025 100.591 -3.45484 29.222 26.9072 113.214 -49.9364 103.581 -95.5357 GPRESSAVG: 29080 56.9249 104.894 1.84317 26.2831 28.0783 110.576 -59.0916 111.463 -97.5357 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29080 CPU: 86.2043, 0.00285565/step Wall: 86.2043, 0.00285566/step, 0.000253836 hours remaining, 205.187500 MB of memory in use. ENERGY: 29080 379.9794 1150.8769 1798.2744 59.9925 -255911.9424 29957.4521 81.6861 0.0000 11882.5583 -210601.1227 103.7733 -222483.6810 -210560.6324 104.0008 -250.9600 -212.0199 529456.5854 -3.8753 -4.1775 PRESSURE: 29120 0.816259 -13.5219 17.3467 -22.4713 -79.432 94.3479 -46.5173 38.0919 -32.4113 GPRESSURE: 29120 75.2149 -51.3889 -11.3496 -11.7485 -29.7596 29.9177 -24.1797 52.8573 -26.081 PRESSAVG: 29120 62.3777 2.35916 22.4562 -28.7579 56.0251 13.4171 -47.2267 -34.1411 -86.9725 GPRESSAVG: 29120 65.4761 -0.351189 17.2787 -19.1745 56.2385 13.0796 -41.2287 -36.2637 -89.5879 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29120 CPU: 86.3187, 0.00285951/step Wall: 86.3187, 0.00285951/step, 0.000222406 hours remaining, 205.187500 MB of memory in use. ENERGY: 29120 400.1061 1154.7338 1804.3190 55.9391 -256346.7868 30268.0081 81.4542 0.0000 11995.7066 -210586.5199 104.7615 -222582.2265 -210545.8114 104.2982 -37.0090 6.4581 528839.5750 10.4768 10.7089 PRESSURE: 29160 -119.322 -22.9049 -37.4536 11.8413 -57.0423 15.5656 -38.2672 -26.3375 32.21 GPRESSURE: 29160 -71.1867 75.359 -10.2366 -19.108 -41.0609 5.41714 -51.239 -25.0394 93.9446 PRESSAVG: 29160 21.9824 -23.8309 -30.0546 -6.20923 75.1236 91.4796 -70.0741 37.8835 -13.6289 GPRESSAVG: 29160 18.8278 -23.533 -31.7639 -14.2997 71.5495 86.0532 -64.6771 36.8038 -7.53879 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29160 CPU: 86.4334, 0.00286863/step Wall: 86.4334, 0.00286863/step, 0.000191242 hours remaining, 205.187500 MB of memory in use. ENERGY: 29160 392.6600 1151.7348 1798.4121 54.9994 -256273.5707 30279.1014 80.9835 0.0000 11940.1041 -210575.5756 104.2759 -222515.6796 -210538.4763 104.5111 -48.0513 -6.1010 528951.7535 27.8257 27.6128 PRESSURE: 29200 -125.093 -7.35602 -159.385 -24.1597 -68.7782 184.65 -152.15 174.352 95.8511 GPRESSURE: 29200 -101.81 26.5092 -179.228 -73.9467 3.33499 147.417 -150.048 194.769 120.947 PRESSAVG: 29200 -136.477 13.8735 -110.066 23.6346 -84.4498 157.652 -100.274 130.401 157.774 GPRESSAVG: 29200 -137.774 13.0875 -108.957 25.6608 -81.4624 156.414 -99.3884 128.393 156.56 TIMING: 29200 CPU: 86.5473, 0.00284757/step Wall: 86.5473, 0.00284757/step, 0.000158198 hours remaining, 205.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29200 394.1346 1141.7418 1786.6720 54.4915 -256320.9850 30292.1166 82.0133 0.0000 12018.1515 -210551.6637 104.9575 -222569.8153 -210508.5937 104.4158 -32.6733 7.4906 529153.5571 -21.0511 -20.8923 PRESSURE: 29240 -210.537 250.115 -94.3817 226.494 -172.739 30.8596 -87.4773 23.0168 143.794 GPRESSURE: 29240 -158.927 248.977 -106.081 203.967 -142.644 47.9039 -85.8186 -16.8545 185.276 PRESSAVG: 29240 -1.23585 14.3989 -42.5867 -5.15148 -95.8405 18.6376 -34.5237 15.4469 127.495 GPRESSAVG: 29240 2.0719 14.2973 -41.3597 -7.67455 -97.0436 25.1977 -38.6093 11.741 125.485 TIMING: 29240 CPU: 86.6616, 0.00285751/step Wall: 86.6616, 0.00285751/step, 0.000127001 hours remaining, 205.187500 MB of memory in use. ENERGY: 29240 391.5023 1163.9233 1798.6628 58.0233 -256119.7815 30140.1585 87.6097 0.0000 11940.6916 -210539.2097 104.2810 -222479.9014 -210496.5821 104.4906 -79.8270 -38.7651 529307.4306 10.1394 10.1711 PRESSURE: 29280 -147.345 -14.3594 33.924 -46.2534 49.4887 53.1375 16.974 57.2406 -53.2719 GPRESSURE: 29280 -136.02 -21.9323 57.7369 -47.5529 58.5083 112.451 15.2387 17.6995 49.8752 PRESSAVG: 29280 -110.585 71.2229 -64.4758 39.7831 -32.7876 60.3281 -77.0733 47.4124 132.619 GPRESSAVG: 29280 -111.916 71.0686 -63.9907 41.3931 -33.0093 65.7359 -80.6344 47.9423 133.685 TIMING: 29280 CPU: 86.7756, 0.00284912/step Wall: 86.7756, 0.00284912/step, 9.49708e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 29280 393.8160 1165.5386 1799.8966 58.8145 -256222.9988 30189.1291 84.4956 0.0000 12001.5245 -210529.7839 104.8123 -222531.3084 -210490.6974 104.5145 -50.3762 -9.2120 529002.6866 -3.5846 -3.7466 PRESSURE: 29320 -147.649 15.1239 -41.1323 -19.2614 32.0638 -101.842 -63.6369 -28.1703 106.806 GPRESSURE: 29320 -106.125 17.9893 -68.3505 -34.4507 41.6511 -69.4215 -62.4029 10.8466 181.506 PRESSAVG: 29320 -129.847 58.5335 -9.96756 29.6525 -7.98887 -18.5821 -20.826 23.5569 169.94 GPRESSAVG: 29320 -131.06 55.8509 -16.0965 30.1421 -8.49828 -24.7995 -16.6217 28.6726 171.089 TIMING: 29320 CPU: 86.89, 0.0028591/step Wall: 86.89, 0.0028591/step, 6.35356e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 29320 390.0550 1158.3602 1801.0504 63.8026 -256289.0972 30318.4686 80.0457 0.0000 11959.0135 -210518.3013 104.4410 -222477.3149 -210477.3613 104.5116 -2.9262 39.0107 529164.9056 10.7013 10.5101 PRESSURE: 29360 -159.786 55.7627 87.9984 -15.6104 -172.718 -42.1181 6.18224 106.106 -118.054 GPRESSURE: 29360 -113.101 94.0221 85.2755 -78.9677 -129.759 17.1993 -3.45372 23.7451 -80.6823 PRESSAVG: 29360 -128.313 88.1903 42.9317 37.3984 50.0713 -110.16 -17.3395 -1.66936 87.9408 GPRESSAVG: 29360 -129.151 90.4737 44.161 35.1494 50.1061 -107.387 -18.7204 -2.68379 88.6371 TIMING: 29360 CPU: 87.0052, 0.0028803/step Wall: 87.0052, 0.0028803/step, 3.20033e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 29360 416.1279 1172.5786 1794.4638 65.6921 -256099.8471 30077.4037 82.4666 0.0000 11981.4867 -210509.6277 104.6373 -222491.1144 -210470.5113 104.5779 -150.1861 -107.8475 529448.6156 3.2332 3.1974 PRESSURE: 29400 -32.5727 127.213 76.9656 35.3343 244.944 -87.4404 10.6026 40.583 42.295 GPRESSURE: 29400 12.9485 133.347 54.9414 32.4399 265.61 -66.1828 53.983 31.6983 92.9718 PRESSAVG: 29400 -65.7437 101.051 37.8419 13.4482 79.3884 -68.0307 -38.969 82.2633 -18.0251 GPRESSAVG: 29400 -63.0988 97.0837 37.4123 14.513 76.9341 -70.012 -34.6626 87.0193 -17.9521 TIMING: 29400 CPU: 87.1205, 0.00288276/step Wall: 87.1205, 0.00288276/step, 0 hours remaining, 205.187500 MB of memory in use. ENERGY: 29400 382.5136 1172.2446 1786.8476 67.0729 -256382.2663 30431.8785 81.6177 0.0000 11959.5017 -210500.5896 104.4453 -222460.0913 -210457.8405 104.8243 84.8887 123.8433 529003.1155 -1.4601 -1.3723 TCL: Setting parameter langevintemp to 108 TCL: Setting parameter langevinpistontemp to 108 TCL: Running for 600 steps PRESSURE: 29400 -34.4626 129.547 77.3718 37.668 243.795 -87.487 11.0088 40.5363 43.1494 GPRESSURE: 29400 13.6417 133.626 54.7747 32.7184 266.208 -66.5058 53.8162 31.3753 93.0914 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 29400 382.5136 1172.2446 1786.8476 67.0729 -256382.2662 30431.8785 81.6177 0.0000 11959.1410 -210500.9501 104.4422 -222460.0911 -210463.6253 104.4422 84.1606 124.3137 529003.1155 84.1606 124.3137 PRESSURE: 29440 -91.128 69.2934 -67.441 -39.0454 -98.6066 118.474 -128.927 214.908 -121.499 GPRESSURE: 29440 -55.2812 58.6368 -66.6724 -29.2373 -61.1403 99.1572 -94.2705 199.501 -60.1489 PRESSAVG: 29440 -25.3397 92.5254 20.37 -8.75802 42.2443 -69.0929 -38.7284 44.1213 39.9772 GPRESSAVG: 29440 -27.1496 90.1975 20.7683 -7.75735 43.0646 -71.2791 -39.9682 43.0463 40.4056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29440 CPU: 87.2428, 0.00288877/step Wall: 87.2428, 0.00288878/step, 0.000449365 hours remaining, 205.187500 MB of memory in use. ENERGY: 29440 388.2401 1171.2685 1788.9757 55.2023 -256239.0691 30246.3255 84.9010 0.0000 12034.3736 -210469.7824 105.0992 -222504.1560 -210433.7059 104.9397 -103.7445 -58.8568 528978.7806 18.9606 18.7735 PRESSURE: 29480 -138.462 66.547 50.7228 27.0235 169.341 79.5866 -23.2858 134.345 23.3942 GPRESSURE: 29480 -83.4083 67.9943 111.627 5.84853 187.253 93.9591 -28.6368 61.5491 87.0583 PRESSAVG: 29480 -91.9043 92.7575 10.1895 14.8482 93.0234 88.4243 -65.7657 158.366 -46.5323 GPRESSAVG: 29480 -95.4548 99.8085 13.1776 12.2882 95.1125 88.0871 -68.9503 158.292 -45.7127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29480 CPU: 87.3574, 0.00286433/step Wall: 87.3574, 0.00286433/step, 0.000413737 hours remaining, 205.187500 MB of memory in use. ENERGY: 29480 393.7176 1161.5786 1787.1719 57.2236 -256248.1939 30307.4025 88.1518 0.0000 11981.6053 -210471.3425 104.6383 -222452.9479 -210432.3935 104.7499 18.0912 63.6342 528571.1045 -15.1377 -15.3517 PRESSURE: 29520 29.8575 132.594 9.18994 97.1961 -108.196 34.1994 -12.3904 39.7937 -190.563 GPRESSURE: 29520 53.3671 175.097 60.526 23.3461 -37.7671 45.0052 -16.8752 61.1634 -150.322 PRESSAVG: 29520 -8.80981 33.9036 50.1695 -3.27936 -34.0036 39.8631 -1.17603 71.7916 54.6871 GPRESSAVG: 29520 -5.06468 33.894 56.235 -2.39625 -39.8935 45.6275 -10.0181 64.5176 55.9962 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29520 CPU: 87.4728, 0.00288544/step Wall: 87.4728, 0.00288544/step, 0.000384726 hours remaining, 205.187500 MB of memory in use. ENERGY: 29520 403.9078 1189.8020 1798.0941 60.7948 -256242.9201 30251.5423 79.8145 0.0000 12048.8870 -210410.0775 105.2259 -222458.9646 -210374.5936 104.9956 -89.6338 -44.9074 528842.1780 3.9579 3.6793 PRESSURE: 29560 37.821 62.1163 -113.751 18.5229 -160.496 -43.0711 -101.681 -24.5841 2.53178 GPRESSURE: 29560 76.5353 7.18734 -155.174 45.7445 -73.3962 -72 -120.047 9.34583 11.1662 PRESSAVG: 29560 7.52559 81.4132 -36.2898 47.125 39.7674 -5.18079 -44.4971 2.83314 -27.9558 GPRESSAVG: 29560 7.15737 81.2135 -43.3807 46.074 42.7262 -7.10262 -36.8863 0.517438 -30.186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29560 CPU: 87.5872, 0.00285974/step Wall: 87.5872, 0.00285974/step, 0.000349524 hours remaining, 205.187500 MB of memory in use. ENERGY: 29560 381.1908 1146.7121 1796.4419 53.8955 -256355.6823 30319.1594 82.2940 0.0000 12138.8388 -210437.1497 106.0115 -222575.9885 -210395.2622 105.3265 -40.0478 4.7684 528764.1343 6.4457 6.5659 PRESSURE: 29600 23.7117 25.8718 -27.8807 -23.0915 75.2783 -54.1253 31.1595 -18.3285 7.15216 GPRESSURE: 29600 65.0661 50.7696 -86.5306 -45.8223 83.7519 -114.656 79.7505 -1.93421 86.1521 PRESSAVG: 29600 26.1679 35.2007 -110.312 -11.2648 11.0551 -93.1573 -71.2767 -67.8655 15.0726 GPRESSAVG: 29600 30.8665 31.3584 -106.92 -5.9485 10.1541 -94.6168 -69.4704 -66.9287 11.4775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29600 CPU: 87.7016, 0.00286087/step Wall: 87.7016, 0.00286087/step, 0.000317875 hours remaining, 205.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29600 394.0743 1201.1683 1795.8607 53.8355 -256284.3096 30361.0887 76.7621 0.0000 11995.1976 -210406.3224 104.7570 -222401.5199 -210367.8977 105.0071 35.3807 78.3234 528376.4648 17.4319 17.4994 PRESSURE: 29640 -96.0014 149.745 -132.333 103.47 229.509 -152.837 -83.6676 -88.8881 -191.693 GPRESSURE: 29640 -39.9281 156.505 -154.032 134.971 248.964 -137.714 -67.3105 -93.4357 -131.345 PRESSAVG: 29640 -15.7469 68.7091 -91.3454 17.6188 69.9848 -42.5079 -41.9436 7.52888 -75.3744 GPRESSAVG: 29640 -19.1376 66.7445 -92.2877 15.5188 68.7741 -46.6666 -41.5045 8.86313 -69.9366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29640 CPU: 87.8159, 0.00285777/step Wall: 87.8159, 0.00285777/step, 0.000285777 hours remaining, 205.187500 MB of memory in use. ENERGY: 29640 399.0851 1186.0416 1787.4182 53.5760 -256195.0966 30225.2185 79.4520 0.0000 12115.5605 -210348.7448 105.8082 -222464.3053 -210311.6576 105.0711 -19.3953 25.8969 528767.5166 -7.0455 -6.7667 PRESSURE: 29680 -180.612 -106.645 6.31362 -132.888 -107.927 141.257 45.6769 217.421 -151.862 GPRESSURE: 29680 -155.088 -135.664 12.9247 -117.055 -87.3611 146.331 33.7102 209.991 -79.2777 PRESSAVG: 29680 28.4558 82.4651 -117.021 41.2427 98.0867 -62.9923 -62.3302 10.5261 -123.043 GPRESSAVG: 29680 27.4677 86.1652 -112.399 42.618 104.066 -60.8296 -69.4569 10.8442 -129.169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29680 CPU: 87.9322, 0.00290569/step Wall: 87.9322, 0.00290569/step, 0.000258284 hours remaining, 205.187500 MB of memory in use. ENERGY: 29680 414.7461 1185.9491 1802.0583 55.5586 -255984.9441 30019.5083 82.6606 0.0000 12050.5054 -210373.9576 105.2401 -222424.4631 -210336.8146 105.4413 -146.8004 -107.2423 529150.2574 1.1666 0.7883 PRESSURE: 29720 -271.04 215.197 -54.3996 173.929 -46.7078 -78.7322 -66.4498 19.746 -204.916 GPRESSURE: 29720 -226.345 136.273 -59.8944 171.51 21.7152 -51.8427 -21.0523 42.2036 -192.339 PRESSAVG: 29720 -157.672 32.8193 18.4933 10.2771 104.842 1.22582 31.12 89.8243 69.2719 GPRESSAVG: 29720 -155.508 30.6272 19.8714 6.17143 102.323 3.05515 30.6708 92.5268 69.0795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29720 CPU: 88.0469, 0.00286839/step Wall: 88.0469, 0.00286839/step, 0.000223097 hours remaining, 205.187500 MB of memory in use. ENERGY: 29720 406.6474 1177.9246 1802.9745 56.1810 -255937.0277 30010.8840 85.5073 0.0000 12021.5406 -210375.3683 104.9871 -222396.9090 -210333.9037 105.2839 -174.2213 -132.3229 529383.3487 5.4806 5.2984 PRESSURE: 29760 3.56194 -9.21445 -152.162 -60.7341 77.6603 -65.4582 -177.747 55.0794 -148.848 GPRESSURE: 29760 49.1506 -4.14289 -136.519 -69.0305 147.045 -81.6677 -186.965 58.5587 -136.618 PRESSAVG: 29760 -42.7065 87.5849 -75.5859 38.0586 126.135 -63.0345 -95.5203 42.8195 -90.6144 GPRESSAVG: 29760 -47.3716 86.1377 -85.0091 43.6075 131.363 -70.2296 -90.3428 50.4357 -90.8416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29760 CPU: 88.1627, 0.00289475/step Wall: 88.1627, 0.00289475/step, 0.000192983 hours remaining, 205.187500 MB of memory in use. ENERGY: 29760 398.6569 1147.4283 1803.5751 60.9770 -256172.7737 30248.6597 86.8687 0.0000 12050.6614 -210375.9465 105.2414 -222426.6079 -210339.1625 105.1519 -22.5420 19.8594 528980.2360 -2.3953 -2.2834 PRESSURE: 29800 -131.417 137.757 -16.1639 68.9723 -26.8271 -80.0641 -84.5698 8.51027 -15.4761 GPRESSURE: 29800 -65.3082 152.61 14.2008 87.8692 1.39556 -30.5638 -120.837 -80.93 15.8713 PRESSAVG: 29800 -3.3087 45.2991 -71.7005 -15.3742 40.9229 -53.9882 -124.234 51.2745 3.03741 GPRESSAVG: 29800 -0.683656 51.1425 -74.0776 -24.018 34.0293 -47.9686 -123.168 43.7714 7.29654 TIMING: 29800 CPU: 88.2778, 0.00287677/step Wall: 88.2778, 0.00287677/step, 0.000159821 hours remaining, 205.187500 MB of memory in use. ENERGY: 29800 387.5983 1162.8648 1786.8245 54.1057 -256099.6086 30221.7013 82.1167 0.0000 12016.3636 -210388.0336 104.9419 -222404.3972 -210346.5999 105.1660 -57.9066 -16.0138 529430.9913 13.5505 13.5474 PRESSURE: 29840 -142.745 85.0884 20.8562 37.0056 -191.939 17.738 -47.6404 105.578 -157.319 GPRESSURE: 29840 -112.453 125.06 -16.3698 70.5372 -162.152 -3.75863 -65.0629 84.9046 -92.3434 PRESSAVG: 29840 -84.6651 97.2974 13.7233 33.2791 31.6323 0.405729 -60.6679 92.9586 59.8024 GPRESSAVG: 29840 -86.4604 92.7862 20.3274 37.6001 33.9128 -0.559834 -63.4844 86.6202 58.5627 TIMING: 29840 CPU: 88.3935, 0.00289444/step Wall: 88.3935, 0.00289444/step, 0.000128642 hours remaining, 205.187500 MB of memory in use. ENERGY: 29840 372.4735 1190.0867 1795.1174 55.7937 -255948.5547 30018.9992 86.5999 0.0000 12011.6823 -210417.8022 104.9010 -222429.4844 -210378.2235 105.0101 -164.0009 -122.3160 529724.9851 2.2566 2.0050 PRESSURE: 29880 -143.029 -10.3074 -20.3355 -22.8012 158.726 -182.07 -44.3517 -86.6015 56.4514 GPRESSURE: 29880 -86.9057 -15.0733 -8.17753 -42.0508 180.177 -186.901 -11.3187 -71.9672 108.34 PRESSAVG: 29880 -63.6496 53.5959 -51.7099 25.934 64.5531 -138.113 -97.8269 -40.9602 10.5215 GPRESSAVG: 29880 -64.7626 58.0409 -57.7294 27.0328 65.5406 -138.922 -91.2448 -32.5937 10.5577 TIMING: 29880 CPU: 88.5088, 0.00288102/step Wall: 88.5088, 0.00288102/step, 9.60339e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 29880 373.1205 1177.4137 1790.2607 62.2209 -256279.1347 30266.5337 84.0345 0.0000 12125.4816 -210400.0691 105.8948 -222525.5507 -210361.2918 105.2642 24.0495 67.2036 529127.5417 3.8083 3.7786 PRESSURE: 29920 -109.685 73.4843 -169.988 85.1771 4.20805 139.967 -149.86 174.783 87.5057 GPRESSURE: 29920 -49.9725 87.5578 -218.803 27.5081 57.3988 143.08 -198.114 173.446 102.975 PRESSAVG: 29920 -121.229 14.8791 -39.4073 11.3192 4.46459 -46.0871 -42.5243 7.48902 102.89 GPRESSAVG: 29920 -120.784 13.3463 -37.6401 14.2333 5.02084 -43.666 -46.6744 1.2024 102.203 TIMING: 29920 CPU: 88.6237, 0.0028721/step Wall: 88.6237, 0.0028721/step, 6.38244e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 29920 383.2082 1164.6360 1782.2392 58.4411 -256353.0050 30354.1141 72.7809 0.0000 12146.0786 -210391.5068 106.0747 -222537.5854 -210349.8599 105.5056 -5.9904 36.8004 528949.1658 -4.6248 -4.5202 PRESSURE: 29960 -46.0195 11.8388 -72.6655 1.2995 -234.601 -86.9275 -13.7818 -69.2188 -120.157 GPRESSURE: 29960 32.522 3.51616 -84.3287 -12.0654 -198.614 -51.2782 -14.6641 -108.789 -100.71 PRESSAVG: 29960 -43.3867 -4.93908 -82.5087 2.61962 -6.03669 -19.1536 -47.1313 3.9835 13.4486 GPRESSAVG: 29960 -42.1636 -1.89197 -81.5775 -4.86366 -8.72805 -19.7932 -49.5964 7.43943 14.3995 TIMING: 29960 CPU: 88.737, 0.00283374/step Wall: 88.737, 0.00283374/step, 3.1486e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 29960 388.0871 1195.3016 1798.7676 61.7271 -256176.3338 30240.2410 77.8192 0.0000 12023.2420 -210391.1482 105.0020 -222414.3902 -210355.9170 105.1524 -133.5924 -88.9339 529138.0144 -11.9916 -12.1641 PRESSURE: 30000 -152.67 117.947 -40.2788 76.9872 -10.9913 -50.6776 -3.2955 -37.1251 -126.066 GPRESSURE: 30000 -145.908 82.7232 -49.2453 95.6143 23.3251 -89.4802 -27.6432 -38.4035 -42.4526 PRESSAVG: 30000 -27.7272 15.5362 -80.2809 -14.1099 40.1418 1.76771 -17.8407 19.7876 49.7207 GPRESSAVG: 30000 -25.4936 11.7327 -77.7231 -12.7011 38.092 2.60731 -15.5457 15.6765 48.3858 TIMING: 30000 CPU: 88.852, 0.00287559/step Wall: 88.852, 0.00287559/step, 0 hours remaining, 205.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 388.0486 1165.3926 1804.3790 59.0337 -256170.7119 30227.4529 79.6612 0.0000 12077.7153 -210369.0285 105.4777 -222446.7438 -210330.7941 105.3410 -96.5755 -55.0119 529355.4853 20.7118 20.3281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 109 TCL: Setting parameter langevinpistontemp to 109 TCL: Running for 600 steps PRESSURE: 30000 -154.261 117.373 -41.7916 76.4134 -13.1103 -52.4157 -4.80801 -38.8632 -126.366 GPRESSURE: 30000 -146.038 82.7576 -49.325 95.649 23.2272 -89.4228 -27.7227 -38.3461 -42.6868 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 388.0486 1165.3926 1804.3790 59.0337 -256170.7117 30227.4530 79.6612 0.0000 12077.3516 -210369.3919 105.4745 -222446.7435 -210329.9428 105.4745 -97.9124 -55.1658 529355.4853 -97.9124 -55.1658 PRESSURE: 30040 -89.2583 26.6667 26.9145 -26.5662 -83.8972 215.7 28.5662 268.735 -110.937 GPRESSURE: 30040 -43.3607 46.261 -5.9043 -4.39665 -19.5602 179.008 -6.33194 303.028 -91.4902 PRESSAVG: 30040 -139.388 59.2897 -6.11148 11.8936 74.5979 -1.534 9.72813 28.1381 -16.1773 GPRESSAVG: 30040 -140.717 58.3976 -3.79152 13.3748 76.5305 3.09578 8.25581 29.8895 -16.0945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30040 CPU: 89.0479, 0.0028522/step Wall: 89.0479, 0.0028522/step, 0.000443676 hours remaining, 205.187500 MB of memory in use. ENERGY: 30040 393.5276 1189.9994 1804.8318 56.2652 -256242.3406 30270.4838 81.8399 0.0000 12095.2339 -210350.1588 105.6307 -222445.3928 -210309.9107 105.3122 -94.6976 -51.4704 529243.0194 -26.9891 -26.7604 PRESSURE: 30080 29.3042 -7.15452 -31.6988 -51.1536 198.887 -33.3645 6.12922 2.32077 159.818 GPRESSURE: 30080 84.4187 -43.9642 -67.9044 -11.5714 234.67 -63.5896 47.2649 -7.40502 200.536 PRESSAVG: 30080 35.2688 89.0995 -29.1568 43.856 73.1298 22.2085 -19.4305 72.0082 -58.9887 GPRESSAVG: 30080 38.8329 92.4669 -33.1947 43.9944 73.9451 13.3925 -16.6745 81.5041 -63.9468 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30080 CPU: 89.1635, 0.00289065/step Wall: 89.1635, 0.00289065/step, 0.000417539 hours remaining, 205.187500 MB of memory in use. ENERGY: 30080 368.4287 1168.0818 1804.1118 56.6151 -256328.7852 30417.2302 84.2034 0.0000 12105.3525 -210324.7618 105.7191 -222430.1143 -210286.2164 105.5412 129.3364 173.2082 528843.5718 16.4700 16.2771 PRESSURE: 30120 -152.749 138.063 -79.4346 109.73 -100.385 118.386 -56.1236 170.863 35.6654 GPRESSURE: 30120 -120.765 81.2853 -56.8988 117.514 -81.8584 115.97 -49.0611 149.904 119.319 PRESSAVG: 30120 -129.033 15.7661 -38.4282 -27.4598 37.885 15.1084 -1.85244 43.4534 55.3929 GPRESSAVG: 30120 -133.433 13.8273 -35.8292 -33.2598 34.5578 21.8207 -5.97502 36.0758 62.7681 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30120 CPU: 89.2771, 0.00283886/step Wall: 89.2771, 0.00283886/step, 0.000378514 hours remaining, 205.187500 MB of memory in use. ENERGY: 30120 393.2000 1167.4394 1787.7888 59.6186 -256053.8669 30169.5574 82.0687 0.0000 12095.6770 -210298.5169 105.6346 -222394.1939 -210256.1270 105.5272 -72.4896 -27.7682 529043.4270 -11.9183 -12.0356 PRESSURE: 30160 9.72384 -18.1362 -93.705 -39.65 -153.446 -42.6271 -60.9032 -15.3429 -43.3265 GPRESSURE: 30160 43.9852 -32.247 -39.0185 12.6315 -116.01 -63.6765 -108.223 -18.9881 7.01773 PRESSAVG: 30160 -33.1406 81.0697 -105.052 63.1776 -49.0691 -21.9738 -75.9951 19.994 110.628 GPRESSAVG: 30160 -36.8913 84.0195 -101.412 66.9391 -45.3779 -20.6669 -73.0733 18.5773 110.671 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30160 CPU: 89.3909, 0.00284504/step Wall: 89.3909, 0.00284504/step, 0.000347727 hours remaining, 205.187500 MB of memory in use. ENERGY: 30160 398.5679 1190.5260 1802.3258 62.6104 -256193.9996 30183.1856 82.6985 0.0000 12161.1182 -210312.9672 106.2061 -222474.0854 -210271.5295 105.6083 -62.3496 -21.6691 528868.2299 9.4727 9.4674 PRESSURE: 30200 -233.785 156.453 -77.104 144.554 122.909 3.17488 -70.2873 46.357 108.509 GPRESSURE: 30200 -192.421 139.539 -66.6852 150.786 153.5 -7.67777 -54.8758 98.0585 165.671 PRESSAVG: 30200 -51.6572 30.4477 -8.53372 11.6711 31.4635 53.3409 1.32087 81.6318 37.6797 GPRESSAVG: 30200 -49.1289 25.6389 -18.52 20.2673 28.6879 48.1558 -0.488176 85.3346 37.5999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30200 CPU: 89.5061, 0.00288009/step Wall: 89.5061, 0.00288009/step, 0.00032001 hours remaining, 205.187500 MB of memory in use. ENERGY: 30200 390.7803 1176.9044 1794.8258 63.4119 -256191.9098 30295.0867 83.9163 0.0000 12106.2954 -210280.6890 105.7273 -222386.9844 -210242.1212 105.8479 -0.7891 42.2500 529272.1129 5.8287 5.7196 PRESSURE: 30240 -117.22 56.7278 -161.143 27.5607 16.4392 -7.10856 -135.619 33.5231 30.2868 GPRESSURE: 30240 -47.9348 37.378 -161.251 29.812 38.8412 28.2115 -111.557 -4.83924 73.9269 PRESSAVG: 30240 -87.1407 8.28239 -146.515 -10.3022 27.6178 -58.2347 -123.497 -4.15001 41.358 GPRESSAVG: 30240 -84.3963 8.38687 -147.367 -17.4071 28.2717 -53.9303 -120.177 -8.61911 37.328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30240 CPU: 89.6201, 0.00285116/step Wall: 89.6201, 0.00285116/step, 0.000285116 hours remaining, 205.187500 MB of memory in use. ENERGY: 30240 387.0626 1189.4732 1802.1159 64.1758 -256101.3996 30179.7694 80.4963 0.0000 12109.1728 -210289.1334 105.7524 -222398.3063 -210250.7568 105.9819 -23.4979 21.6111 529553.3342 -6.0550 -6.2655 PRESSURE: 30280 -188.516 32.6564 -104.014 -30.984 53.0949 119.708 -60.8836 148.285 -165.456 GPRESSURE: 30280 -164.96 45.2187 -86.3418 -2.28057 93.4203 121.541 -39.0227 92.6118 -98.8543 PRESSAVG: 30280 -65.9227 67.3123 -37.0653 19.5954 133.348 28.5273 -5.03428 58.6457 28.115 GPRESSAVG: 30280 -65.2325 65.0145 -32.2961 23.3034 132.801 20.318 -3.90921 65.0774 28.9028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30280 CPU: 89.7348, 0.00286815/step Wall: 89.7348, 0.00286815/step, 0.000254946 hours remaining, 205.187500 MB of memory in use. ENERGY: 30280 393.0742 1190.9099 1797.2541 55.8667 -255966.5288 30150.9964 84.3099 0.0000 12018.0384 -210276.0791 104.9565 -222294.1175 -210238.3600 105.6529 -100.2924 -56.7979 529680.0960 31.8469 32.1570 PRESSURE: 30320 -110.63 128.767 47.0146 77.6553 5.63872 -57.0366 79.0402 12.7225 -95.5348 GPRESSURE: 30320 -67.4866 135.223 84.1792 93.318 31.0014 -62.9952 36.4521 -5.01403 -41.572 PRESSAVG: 30320 -111.622 122.327 -78.2103 61.217 106.141 -27.5356 -38.412 32.2544 -5.27084 GPRESSAVG: 30320 -114.288 119.533 -75.8622 62.9367 107.722 -22.3299 -41.6932 25.5651 -4.59599 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30320 CPU: 89.8497, 0.00287115/step Wall: 89.8497, 0.00287115/step, 0.000223312 hours remaining, 205.187500 MB of memory in use. ENERGY: 30320 403.3695 1169.4065 1788.5711 55.8251 -255963.3685 30150.3799 87.7568 0.0000 12062.8557 -210245.2040 105.3479 -222308.0597 -210207.1784 105.9213 -66.8422 -26.0191 529653.1425 -3.5841 -3.7209 PRESSURE: 30360 -213.084 45.0147 -186.026 19.2149 90.1372 -128.631 -87.6508 -28.0215 154.403 GPRESSURE: 30360 -192.814 40.8069 -202.242 -11.9977 163.568 -166.224 -44.6614 21.5755 177.018 PRESSAVG: 30360 -119.298 29.2324 -128.05 -2.51939 39.9895 -97.486 -61.0827 -9.62645 96.8698 GPRESSAVG: 30360 -118.108 31.7827 -130.783 -8.58559 38.2136 -100.417 -66.2944 -7.6785 97.8911 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30360 CPU: 89.9646, 0.00287213/step Wall: 89.9646, 0.00287213/step, 0.000191476 hours remaining, 205.187500 MB of memory in use. ENERGY: 30360 389.1343 1188.2264 1781.3344 71.1425 -256193.2392 30336.7168 89.7179 0.0000 12139.9259 -210197.0411 106.0210 -222336.9670 -210155.1745 105.8567 10.4855 49.2572 529474.2515 5.8539 5.9988 PRESSURE: 30400 -53.2304 -82.7139 -177.533 -138.467 -125.696 13.6335 -116.77 60.1996 -21.2788 GPRESSURE: 30400 5.59296 -55.1249 -219.849 -169.608 -84.9397 62.4755 -119.823 61.9515 -7.1545 PRESSAVG: 30400 29.2286 70.4946 -90.0442 26.6271 -46.7476 -59.3033 1.7617 8.19705 13.3544 GPRESSAVG: 30400 22.5281 72.7218 -89.0042 27.1381 -43.1038 -62.1391 2.82742 13.0584 15.9457 TIMING: 30400 CPU: 90.081, 0.00290998/step Wall: 90.081, 0.00290998/step, 0.000161665 hours remaining, 205.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30400 386.3342 1173.2264 1793.6627 63.4101 -256093.1403 30285.8904 83.5689 0.0000 12121.3673 -210185.6803 105.8589 -222307.0475 -210145.3827 106.1651 -66.7350 -28.8337 529363.4784 -1.3882 -1.5433 PRESSURE: 30440 22.1911 131.677 -27.0602 76.6823 7.80979 -58.0985 -65.2087 42.0734 32.3288 GPRESSURE: 30440 51.0291 137.062 -36.1077 85.2273 34.9812 -6.35448 -53.8127 0.121456 98.8569 PRESSAVG: 30440 -67.803 36.47 -97.8466 -14.1429 65.6416 -27.7061 -96.8863 48.934 32.1373 GPRESSAVG: 30440 -65.6977 36.6346 -96.8076 -8.61194 65.8382 -27.3436 -89.18 43.4378 30.5276 TIMING: 30440 CPU: 90.1966, 0.00289165/step Wall: 90.1966, 0.00289165/step, 0.000128518 hours remaining, 205.187500 MB of memory in use. ENERGY: 30440 390.4736 1198.1565 1793.6323 67.8747 -256148.3753 30264.2845 90.0763 0.0000 12180.0960 -210163.7814 106.3718 -222343.8774 -210126.2203 106.4672 20.7766 61.6224 529101.1973 9.9920 10.2227 PRESSURE: 30480 -139.296 71.2903 -1.32146 61.4219 -93.1915 53.3135 -48.748 127.073 -86.8215 GPRESSURE: 30480 -85.8286 73.0719 -37.3248 24.6361 -52.2638 110.414 -39.0073 80.1145 -58.8128 PRESSAVG: 30480 -33.6765 78.1399 -8.13185 37.5454 -0.984512 -6.47396 -49.5225 76.9849 37.1141 GPRESSAVG: 30480 -30.4055 71.3291 -8.00075 39.2335 -4.05172 -4.31272 -49.2833 80.9345 36.6275 TIMING: 30480 CPU: 90.3111, 0.00286059/step Wall: 90.3111, 0.00286059/step, 9.53532e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 30480 403.0884 1167.3431 1802.7840 58.1234 -256127.3965 30215.5689 87.6080 0.0000 12226.9747 -210165.9059 106.7812 -222392.8806 -210128.7089 106.5035 -106.4364 -65.6350 529663.5180 0.8177 0.7234 PRESSURE: 30520 -200.306 65.7469 -45.6729 112.348 29.6074 23.0521 -82.4554 75.2988 -18.5555 GPRESSURE: 30520 -162.047 88.0489 -38.5336 112.099 51.5649 -6.3239 -43.6098 126.944 54.4118 PRESSAVG: 30520 -51.4092 13.0341 -59.0025 32.6388 -34.2295 -46.9012 -103.437 16.2849 99.1934 GPRESSAVG: 30520 -50.4932 21.2635 -56.0448 20.5652 -34.1427 -48.7624 -104.336 9.81856 98.6082 TIMING: 30520 CPU: 90.426, 0.00287442/step Wall: 90.426, 0.00287442/step, 6.3876e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 30520 415.0016 1146.1079 1801.5530 64.2826 -256121.2292 30317.0831 84.5358 0.0000 12156.8828 -210135.7824 106.1691 -222292.6652 -210094.3253 106.4654 -63.0846 -18.6902 529449.7668 4.5182 4.6575 PRESSURE: 30560 -61.6693 -19.1599 -57.2155 44.8991 -30.5001 -57.1118 -75.7236 -42.0747 -47.0173 GPRESSURE: 30560 -19.9371 -23.8564 -3.79548 101.665 42.1323 -82.1839 -84.408 -23.1264 -36.1232 PRESSAVG: 30560 -61.1105 32.7052 -51.3061 89.1409 40.7782 47.4242 -84.7107 79.0669 -12.3247 GPRESSAVG: 30560 -61.7236 32.8748 -55.5601 94.1659 42.2172 49.1372 -86.1009 86.0067 -13.482 TIMING: 30560 CPU: 90.5398, 0.00284517/step Wall: 90.5398, 0.00284517/step, 3.1613e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 30560 409.1169 1176.4849 1782.1413 62.3525 -256065.0912 30309.2915 80.2107 0.0000 12082.0274 -210163.4661 105.5153 -222245.4934 -210122.9667 106.2290 -46.3956 -4.6427 529335.4029 -10.8857 -10.9961 PRESSURE: 30600 35.1538 76.4891 -122.506 82.1862 114.596 -29.7013 -67.1048 -65.8764 -163.69 GPRESSURE: 30600 79.4537 31.0472 -90.967 84.185 134.382 -74.488 -73.9051 -65.2954 -99.3703 PRESSAVG: 30600 12.5769 45.2553 -103.717 83.9622 40.6684 -84.6589 -84.4917 -95.6059 6.47245 GPRESSAVG: 30600 13.6144 44.9929 -102.946 83.445 36.7518 -84.9509 -84.268 -95.9784 8.74542 TIMING: 30600 CPU: 90.6535, 0.00284138/step Wall: 90.6535, 0.00284138/step, 0 hours remaining, 205.187500 MB of memory in use. ENERGY: 30600 396.3772 1192.3594 1805.0501 59.0296 -256122.0041 30310.1348 83.2305 0.0000 12120.2293 -210155.5933 105.8490 -222275.8226 -210117.6893 105.9423 -4.6466 38.1550 529306.2962 19.9059 19.7039 TCL: Setting parameter langevintemp to 110 TCL: Setting parameter langevinpistontemp to 110 TCL: Running for 600 steps PRESSURE: 30600 33.2398 77.0335 -119.097 82.7304 112.199 -28.8005 -63.6967 -64.9753 -165.124 GPRESSURE: 30600 79.4215 31.1211 -90.9939 84.2587 134.261 -74.5913 -73.9323 -65.3984 -99.3933 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 30600 396.3772 1192.3594 1805.0501 59.0296 -256122.0047 30310.1347 83.2305 0.0000 12119.8661 -210155.9571 105.8458 -222275.8232 -210117.3195 105.8458 -6.5619 38.0965 529306.2962 -6.5619 38.0965 PRESSURE: 30640 -133.142 112.751 -16.9966 72.1434 -132.953 14.0827 -29.6016 -16.8483 57.0896 GPRESSURE: 30640 -142.16 64.8714 -33.4182 78.263 -7.00978 29.0306 -28.5634 -49.6588 58.078 PRESSAVG: 30640 -40.8525 85.608 -62.9668 60.574 75.7 34.83 -38.1914 7.22344 -27.444 GPRESSAVG: 30640 -40.0966 81.8887 -62.9275 65.5523 79.1231 37.2812 -35.1146 10.8951 -32.7619 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30640 CPU: 90.7741, 0.00284646/step Wall: 90.7741, 0.00284646/step, 0.000442783 hours remaining, 205.187500 MB of memory in use. ENERGY: 30640 400.0914 1181.1685 1799.0972 61.8926 -255894.5633 30041.7429 80.8135 0.0000 12186.0540 -210143.7031 106.4238 -222329.7571 -210105.4483 106.5697 -69.6687 -30.3638 529483.5563 2.4678 2.0882 PRESSURE: 30680 -251.625 82.9443 -52.4351 38.7414 -68.2958 -8.573 -56.1974 -70.5874 -141.564 GPRESSURE: 30680 -223.935 161.256 -63.198 -6.68281 -25.775 7.39796 -31.0489 -97.9478 -77.5609 PRESSAVG: 30680 -132.573 35.4989 -22.0344 -2.90917 20.0807 2.05347 -31.7405 -45.1997 119.388 GPRESSAVG: 30680 -134.58 35.5786 -21.9322 -0.881252 21.4256 0.0889811 -28.8757 -51.5401 119.842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30680 CPU: 90.8895, 0.00288446/step Wall: 90.8895, 0.00288446/step, 0.000416644 hours remaining, 205.187500 MB of memory in use. ENERGY: 30680 400.9157 1145.0222 1793.7783 60.3644 -255738.9217 29899.9589 86.3016 0.0000 12237.3551 -210115.2256 106.8719 -222352.5806 -210074.3129 106.6309 -153.8282 -109.0905 529436.8697 2.2985 2.2293 PRESSURE: 30720 -77.2711 37.2734 -53.1654 2.68812 -28.9054 28.5905 -73.0718 -35.8719 -42.8578 GPRESSURE: 30720 -45.8921 -12.5538 -54.912 14.1273 49.3815 -1.66 -118.187 -45.9506 -25.0283 PRESSAVG: 30720 -95.0638 59.9283 -2.76955 20.999 48.0913 8.90133 -19.7522 -60.7081 77.6326 GPRESSAVG: 30720 -96.2175 60.7272 -3.07193 12.6449 47.3261 8.09148 -22.6288 -56.2572 79.0906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30720 CPU: 91.0041, 0.00286376/step Wall: 91.0041, 0.00286376/step, 0.000381835 hours remaining, 205.187500 MB of memory in use. ENERGY: 30720 392.0075 1159.9469 1804.0196 58.5686 -255895.7323 30082.9307 88.1078 0.0000 12191.6408 -210118.5104 106.4726 -222310.1512 -210080.4926 106.7124 -49.6781 -7.1796 529078.8158 10.2200 10.0664 PRESSURE: 30760 -302.622 143.718 30.3279 119.946 -60.1015 36.4108 22.1896 32.1117 12.4638 GPRESSURE: 30760 -263.097 156.697 62.9659 142.819 -39.342 39.0984 -5.93513 0.862712 77.6225 PRESSAVG: 30760 -91.6429 80.9986 -17.4202 53.1447 4.9156 -11.5607 -30.3437 -42.7548 119.625 GPRESSAVG: 30760 -87.9038 84.944 -20.0652 54.1579 3.5365 -5.52494 -32.0537 -49.6793 117.998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30760 CPU: 91.1175, 0.00283587/step Wall: 91.1175, 0.00283587/step, 0.000346607 hours remaining, 205.187500 MB of memory in use. ENERGY: 30760 407.7177 1194.3904 1804.7296 62.4867 -255856.5322 30096.9660 87.0378 0.0000 12121.5050 -210081.6990 105.8601 -222203.2040 -210041.7025 106.5835 -116.7532 -74.9389 529140.3288 10.9660 11.2104 PRESSURE: 30800 38.7096 69.7449 -116.473 30.9672 -68.7494 56.3223 -131.571 116.008 -95.8559 GPRESSURE: 30800 100.675 94.2208 -60.45 54.0101 -41.8667 19.6529 -143.713 113.72 -58.7269 PRESSAVG: 30800 8.45963 125.196 3.79841 93.12 -50.0329 -23.1332 -9.22907 5.31448 48.6484 GPRESSAVG: 30800 8.69394 126.694 9.80477 96.8167 -53.0315 -27.6743 -14.682 8.80847 51.9049 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30800 CPU: 91.232, 0.00286308/step Wall: 91.232, 0.00286308/step, 0.00031812 hours remaining, 205.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30800 396.6504 1174.4273 1805.3026 61.9481 -255992.5433 30165.1932 83.5340 0.0000 12204.4073 -210101.0804 106.5841 -222305.4877 -210063.0971 106.5168 -41.9652 0.0271 529005.9280 2.3584 2.5225 PRESSURE: 30840 -61.0088 196.417 10.2331 147.848 -1.9349 -6.74201 -19.3337 39.1331 47.3124 GPRESSURE: 30840 3.6894 166.973 6.5279 183.683 33.617 -39.3322 30.7222 75.9502 75.9652 PRESSAVG: 30840 -65.7004 97.135 -45.7889 54.5687 -48.9443 34.9629 -65.025 96.3872 52.0459 GPRESSAVG: 30840 -66.4235 93.8084 -49.0903 58.8058 -44.5351 32.4054 -61.5407 93.8783 48.3274 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30840 CPU: 91.3466, 0.0028652/step Wall: 91.3466, 0.00286519/step, 0.000286519 hours remaining, 205.187500 MB of memory in use. ENERGY: 30840 382.4110 1189.8853 1789.8509 64.9407 -255960.9394 30177.8581 84.7214 0.0000 12187.3897 -210083.8822 106.4355 -222271.2720 -210040.7611 106.7388 -5.2104 37.7572 529343.8219 -20.8662 -20.8771 PRESSURE: 30880 -206.183 109.163 -48.5634 39.219 -80.7374 -206.094 -66.5046 -170.74 5.38137 GPRESSURE: 30880 -138.795 151.727 -38.2076 44.1979 -39.5677 -240.892 -41.4705 -151.398 32.889 PRESSAVG: 30880 -64.0893 91.9101 3.79224 31.972 71.558 17.8544 -15.0834 57.5947 52.9077 GPRESSAVG: 30880 -66.4817 92.3985 4.27407 25.1662 71.3836 23.1488 -15.6964 56.6287 55.5353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30880 CPU: 91.4618, 0.00287955/step Wall: 91.4618, 0.00287956/step, 0.000255961 hours remaining, 205.187500 MB of memory in use. ENERGY: 30880 394.4311 1181.4441 1795.6598 54.1716 -255951.6668 30115.2258 79.3829 0.0000 12270.2756 -210061.0760 107.1594 -222331.3516 -210021.6095 106.7936 -93.8465 -48.4911 529130.4334 20.1255 20.1457 PRESSURE: 30920 -74.9317 148.174 -29.0852 103.84 119.838 -5.64632 -40.0962 -20.445 -79.767 GPRESSURE: 30920 -53.3678 131.233 -4.0946 65.1433 136.132 37.0367 -33.2252 -57.242 10.0987 PRESSAVG: 30920 -46.88 126.105 -40.6264 64.9658 14.5611 -39.4255 -55.3534 -25.082 34.5198 GPRESSAVG: 30920 -47.5649 126.857 -45.4095 63.5735 13.6684 -45.8765 -52.3797 -22.1826 36.0865 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30920 CPU: 91.5772, 0.00288524/step Wall: 91.5772, 0.00288524/step, 0.000224408 hours remaining, 205.187500 MB of memory in use. ENERGY: 30920 389.6316 1171.9612 1809.7063 59.2526 -256050.0093 30246.3736 83.5763 0.0000 12260.9501 -210028.5575 107.0779 -222289.5076 -209989.9076 106.8435 -11.6203 30.9544 528766.8501 0.7336 0.7300 PRESSURE: 30960 1.46115 98.3559 15.9937 71.08 125.717 -99.4752 -22.2385 -167.148 -67.6106 GPRESSURE: 30960 69.7141 77.3878 23.3428 72.4967 155.613 -44.3855 -21.3584 -163.949 -35.679 PRESSAVG: 30960 -66.8961 66.7185 -50.1019 41.4715 68.0898 -33.2485 -80.9391 -86.9833 -35.7056 GPRESSAVG: 30960 -67.8861 69.8059 -52.667 36.399 65.3298 -26.7187 -81.9797 -86.8991 -31.6196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30960 CPU: 91.6927, 0.00288665/step Wall: 91.6927, 0.00288665/step, 0.000192443 hours remaining, 205.187500 MB of memory in use. ENERGY: 30960 377.6116 1173.8842 1806.4770 60.2472 -256050.2796 30244.1658 84.4481 0.0000 12269.4397 -210034.0060 107.1521 -222303.4457 -209993.0541 107.1153 19.8559 63.2159 528781.8361 -11.5040 -11.3920 PRESSURE: 31000 -134.227 49.5331 63.2801 -4.23817 44.3273 106.589 -16.5471 21.857 -159.612 GPRESSURE: 31000 -93.7925 -6.66608 7.54373 7.34037 71.0388 80.7819 49.5396 64.0135 -93.2744 PRESSAVG: 31000 -15.3927 6.50217 68.3806 -34.7949 74.2059 23.2244 12.9817 -50.3234 -28.0757 GPRESSAVG: 31000 -15.4814 5.57901 76.7977 -27.7149 77.4313 18.9136 13.2699 -49.5529 -31.6592 TIMING: 31000 CPU: 91.8086, 0.00289695/step Wall: 91.8086, 0.00289695/step, 0.000160942 hours remaining, 205.187500 MB of memory in use. ENERGY: 31000 398.9176 1163.7635 1787.8185 61.5234 -255980.8709 30175.6859 87.8156 0.0000 12286.5299 -210018.8165 107.3013 -222305.3464 -209982.8406 107.0771 -83.1708 -38.6760 529050.7004 10.2458 10.0969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31040 -339.602 107.651 84.8746 49.4384 -158.204 45.1863 4.39962 -58.6355 -146.297 GPRESSURE: 31040 -320.59 122.036 100.184 53.4897 -106.26 7.54275 -6.38679 -23.4495 -97.1378 PRESSAVG: 31040 -97.2936 93.5263 52.4918 32.9648 140.798 71.3046 -25.0951 -30.3007 -18.5542 GPRESSAVG: 31040 -95.6341 87.1084 48.6483 34.6976 141.012 73.8223 -21.7697 -30.3794 -21.0888 TIMING: 31040 CPU: 92.2596, 0.0112765/step Wall: 92.2596, 0.0112765/step, 0.000501177 hours remaining, 205.187500 MB of memory in use. ENERGY: 31040 381.2671 1201.0697 1801.7011 61.1772 -255653.7775 29867.4248 83.3112 0.0000 12254.2591 -210003.5673 107.0195 -222257.8264 -209962.6438 106.9319 -214.7012 -174.6626 529378.2498 8.3166 8.0962 PRESSURE: 31080 -126.871 53.3479 3.57047 28.7184 61.3457 183.101 -24.6525 134.473 -246.563 GPRESSURE: 31080 -50.5453 5.63671 -72.0814 55.5867 92.8171 147.139 -10.5066 142.992 -228.006 PRESSAVG: 31080 -101.471 94.5557 -1.69313 53.3441 72.0515 158.292 -69.4016 76.8882 47.7623 GPRESSAVG: 31080 -100.354 98.1927 -3.75667 54.8917 71.7633 155.307 -73.6589 77.9486 47.9514 TIMING: 31080 CPU: 92.3747, 0.00287689/step Wall: 92.3747, 0.00287689/step, 9.58964e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 31080 398.4475 1191.8582 1810.0236 61.1276 -255955.0826 30097.4256 85.0505 0.0000 12313.7927 -209997.3568 107.5394 -222311.1496 -209956.0865 107.1750 -104.0296 -61.9113 528741.9805 6.1143 6.4537 PRESSURE: 31120 -201.621 49.5449 -113.916 49.6641 114.264 -18.8181 -102.374 53.6937 -336.962 GPRESSURE: 31120 -140.77 32.3632 -115.838 50.5779 137.563 43.2154 -29.7257 47.9163 -289.784 PRESSAVG: 31120 -84.1808 0.53032 -69.4788 -3.54449 175.313 79.5592 -66.6441 84.9974 -104.917 GPRESSAVG: 31120 -84.1593 -2.08709 -60.9001 -1.7924 174.627 80.254 -66.5817 85.2884 -103.52 TIMING: 31120 CPU: 92.4889, 0.00285414/step Wall: 92.4889, 0.00285414/step, 6.34254e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 31120 405.0676 1171.6981 1793.9512 60.2255 -255624.5232 29932.3755 85.2577 0.0000 12199.8287 -209976.1189 106.5441 -222175.9476 -209936.5062 107.2895 -141.4399 -97.6635 528955.3883 -4.5949 -4.3507 PRESSURE: 31160 -5.17433 9.04806 -68.9665 -2.99346 24.1233 -2.90837 -66.9585 174.067 123.097 GPRESSURE: 31160 53.1664 -78.8168 -40.4333 22.4325 59.5249 57.4429 -47.7704 129.092 151.534 PRESSAVG: 31160 -76.7466 169.209 -77.8082 156.121 -12.7095 -6.68614 -68.305 134.814 70.0481 GPRESSAVG: 31160 -72.6047 167.532 -81.938 154.275 -15.78 -7.21298 -70.6824 135.148 69.0913 TIMING: 31160 CPU: 92.6031, 0.00285657/step Wall: 92.6031, 0.00285657/step, 3.17397e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 31160 385.9429 1172.6673 1807.8363 62.5198 -255981.3766 30200.2819 87.1459 0.0000 12289.8646 -209975.1179 107.3304 -222264.9825 -209934.4707 107.2007 47.3486 88.0749 528279.3134 -6.4693 -6.4311 PRESSURE: 31200 -26.8353 16.4898 -117.166 48.3014 -182.485 -236.172 -99.9144 -56.9611 -259.239 GPRESSURE: 31200 -6.08093 -24.1635 -195.566 137.042 -123.44 -223.426 -84.8316 -77.3611 -208.164 PRESSAVG: 31200 -53.0665 1.70628 -113.21 8.6274 74.3898 -149.592 -106.907 42.1941 14.622 GPRESSAVG: 31200 -53.4636 3.78993 -119.212 11.8596 75.8562 -148.212 -100.129 40.8511 14.4471 TIMING: 31200 CPU: 92.7161, 0.002824/step Wall: 92.7161, 0.00282401/step, 0 hours remaining, 205.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31200 401.4764 1181.0275 1793.8436 57.6453 -255848.7886 30042.8192 83.8387 0.0000 12315.0612 -209973.0767 107.5505 -222288.1379 -209932.1522 107.4912 -156.1862 -112.5617 528725.6753 11.9818 12.2799 TCL: Setting parameter langevintemp to 111 TCL: Setting parameter langevinpistontemp to 111 TCL: Running for 600 steps PRESSURE: 31200 -27.9888 16.6676 -118.296 48.479 -182.939 -235.225 -101.044 -56.0141 -258.041 GPRESSURE: 31200 -5.59988 -24.2178 -195.865 136.988 -123.54 -223.288 -85.1305 -77.2242 -208.23 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 401.4764 1181.0275 1793.8436 57.6453 -255848.7881 30042.8191 83.8387 0.0000 12314.6899 -209973.4475 107.5472 -222288.1374 -209933.8413 107.5472 -156.3228 -112.4567 528725.6753 -156.3228 -112.4567 PRESSURE: 31240 -217.908 44.8996 -94.0546 82.5597 -14.209 -68.2304 -118.697 47.0151 -19.0092 GPRESSURE: 31240 -175.716 60.0118 -138.023 25.5718 23.1484 -110.433 -108.983 50.693 31.2108 PRESSAVG: 31240 -67.8968 59.3989 -82.8276 99.0917 -28.7054 -139.375 -80.1699 16.8658 13.8096 GPRESSAVG: 31240 -70.6026 60.72 -81.1199 98.8711 -27.7306 -141.341 -87.1163 17.4411 15.263 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31240 CPU: 92.8369, 0.00285355/step Wall: 92.8369, 0.00285355/step, 0.000443886 hours remaining, 205.187500 MB of memory in use. ENERGY: 31240 384.3389 1177.2547 1798.1539 55.5348 -255837.3660 30107.8347 79.8342 0.0000 12290.6660 -209943.7488 107.3374 -222234.4148 -209901.4242 107.3547 -83.7087 -40.4523 528638.0766 -27.5975 -27.6900 PRESSURE: 31280 -11.5877 27.4236 31.5598 14.979 110.944 1.97905 -30.0678 -15.0871 -30.5113 GPRESSURE: 31280 32.5781 52.5392 53.2121 -44.5652 123.598 -55.1442 -34.5018 7.88847 39.8865 PRESSAVG: 31280 -99.578 25.3049 32.812 46.5031 142.202 -44.383 -19.8133 -6.68824 -5.37393 GPRESSAVG: 31280 -100.415 21.5716 30.8666 45.4405 141.595 -40.6085 -13.6337 -12.2794 -3.59111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31280 CPU: 92.9517, 0.00286867/step Wall: 92.9517, 0.00286867/step, 0.000414364 hours remaining, 205.187500 MB of memory in use. ENERGY: 31280 395.0539 1168.4922 1795.1425 57.1466 -256027.6095 30281.0891 79.0504 0.0000 12301.4323 -209950.2025 107.4315 -222251.6348 -209909.2341 107.4053 22.9483 65.3542 528539.4614 12.4165 12.5300 PRESSURE: 31320 -206.311 63.7761 -42.6825 -6.81669 -25.7859 -31.6519 -51.3354 -130.604 -1.2103 GPRESSURE: 31320 -161.899 -15.1964 -94.5707 -2.42273 10.6568 -45.1715 -20.7081 -121.391 39.5559 PRESSAVG: 31320 -41.7065 67.8507 -45.1265 22.8638 -36.7978 -51.4852 -76.3283 -111.731 8.10603 GPRESSAVG: 31320 -42.1908 63.0047 -39.8903 24.9292 -36.7737 -50.5349 -74.9676 -108.08 7.93268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31320 CPU: 93.0651, 0.0028357/step Wall: 93.0651, 0.0028357/step, 0.000378094 hours remaining, 205.187500 MB of memory in use. ENERGY: 31320 397.9749 1174.2460 1792.6318 58.5550 -255758.7052 30039.2956 80.0099 0.0000 12293.1158 -209922.8761 107.3588 -222215.9919 -209886.0855 107.2194 -77.7692 -37.2286 528671.3075 -23.4661 -23.6773 PRESSURE: 31360 -73.9445 207.543 10.5476 123.178 76.3951 120.37 44.623 -6.4166 119.87 GPRESSURE: 31360 -34.997 242.116 37.9099 44.5169 127.167 155.417 -3.31882 -21.5257 154.189 PRESSAVG: 31360 -72.4473 88.2171 -5.50091 7.77341 49.1411 40.6644 -0.752371 -78.6865 22.2649 GPRESSAVG: 31360 -70.7696 95.4258 -10.1372 1.81445 48.7528 40.1657 1.69316 -79.985 20.8687 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31360 CPU: 93.1795, 0.00285998/step Wall: 93.1795, 0.00285998/step, 0.000349553 hours remaining, 205.187500 MB of memory in use. ENERGY: 31360 382.2527 1174.2871 1795.7926 63.7264 -256033.3159 30191.2460 82.2502 0.0000 12384.5060 -209959.2548 108.1570 -222343.7608 -209919.2580 107.2051 40.7736 82.1197 528250.5612 -0.3471 -0.3827 PRESSURE: 31400 -224.084 -46.3753 -144.151 -121.713 32.9779 27.6008 -48.2284 -45.4089 -124.476 GPRESSURE: 31400 -182.645 -56.9728 -127.324 -126.815 60.8723 108.487 -50.9554 -106.911 -57.3463 PRESSAVG: 31400 -31.1154 74.5777 -120.762 -12.2916 77.9777 38.5469 -50.0524 -74.0752 -46.1551 GPRESSAVG: 31400 -31.4537 72.469 -121.221 -13.6121 76.6241 41.7659 -52.4651 -74.3512 -44.5607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31400 CPU: 93.2937, 0.00285603/step Wall: 93.2937, 0.00285603/step, 0.000317337 hours remaining, 205.187500 MB of memory in use. ENERGY: 31400 401.1371 1199.5239 1801.6702 62.1392 -255886.0049 30078.5755 86.0465 0.0000 12274.7703 -209982.1422 107.1986 -222256.9125 -209941.0535 107.3865 -105.1941 -59.7064 528307.0800 0.2357 0.2032 PRESSURE: 31440 68.8696 84.6833 62.5538 25.8868 -39.3181 32.1573 98.7484 81.6414 174.981 GPRESSURE: 31440 134.979 49.5898 117.1 -19.7558 -2.13375 35.361 66.1969 127 198.155 PRESSAVG: 31440 -140.257 38.9738 -89.2483 -23.412 113.144 68.6591 -19.0264 60.2175 39.9619 GPRESSAVG: 31440 -138.228 40.7946 -84.1568 -18.6261 115.149 60.9731 -21.8298 69.9715 36.5748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31440 CPU: 93.4077, 0.00285019/step Wall: 93.4077, 0.00285019/step, 0.000285019 hours remaining, 205.187500 MB of memory in use. ENERGY: 31440 381.0501 1198.2705 1795.7135 61.6471 -255998.9507 30210.4271 85.1588 0.0000 12289.1736 -209977.5100 107.3244 -222266.6836 -209939.7365 107.3073 68.1775 110.3334 528231.8086 4.2829 4.4985 PRESSURE: 31480 -36.5952 38.5773 -72.0902 -4.30154 32.9932 -24.4208 -76.8559 110.076 -93.0195 GPRESSURE: 31480 -0.683374 43.1039 -48.3363 3.27873 87.2052 28.8038 -62.1556 42.1307 -59.4379 PRESSAVG: 31480 -0.706925 39.4733 -21.5091 -10.3886 -62.5646 -7.77395 -3.28573 95.2716 51.8034 GPRESSAVG: 31480 -2.42778 41.7276 -19.4101 -14.4455 -64.1151 -7.21965 -10.8695 87.1242 53.6082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31480 CPU: 93.5228, 0.0028766/step Wall: 93.5228, 0.0028766/step, 0.000255698 hours remaining, 205.187500 MB of memory in use. ENERGY: 31480 379.9138 1210.8401 1789.7666 58.9045 -255886.9552 30098.1575 85.3320 0.0000 12306.6866 -209957.3540 107.4774 -222264.0407 -209919.4734 107.4675 -32.2072 9.0280 528597.4122 -3.8227 -4.3115 PRESSURE: 31520 -12.2046 -9.87144 -47.3395 -49.2382 -39.347 -40.8612 -54.2285 69.5342 34.3742 GPRESSURE: 31520 49.4755 1.60159 -36.0866 -54.754 26.7284 -17.1734 -63.3414 56.9378 33.3455 PRESSAVG: 31520 -24.2706 5.24639 -38.4828 -38.6519 25.8772 -54.8355 -51.2072 77.5653 -32.0618 GPRESSAVG: 31520 -22.8683 6.72374 -42.8529 -36.3845 24.9628 -54.9275 -48.3988 76.4163 -31.9895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31520 CPU: 93.637, 0.00285423/step Wall: 93.637, 0.00285423/step, 0.000221996 hours remaining, 205.187500 MB of memory in use. ENERGY: 31520 410.7709 1164.4889 1800.7964 63.6972 -255983.6305 30230.2799 85.1390 0.0000 12309.2013 -209919.2570 107.4993 -222228.4583 -209881.2454 107.4454 -5.7258 36.5165 528479.6481 -10.1517 -9.9650 PRESSURE: 31560 70.7848 78.5849 -2.46395 84.1859 75.8045 -131.704 -16.5428 -53.4635 -42.1741 GPRESSURE: 31560 116.998 17.5586 0.878454 108.928 127.195 -114.926 -17.3838 -82.129 -6.81231 PRESSAVG: 31560 29.421 110.462 -49.941 90.9692 76.3234 -57.5043 -61.1128 22.3653 -55.2261 GPRESSAVG: 31560 25.6908 104.631 -56.3048 92.6308 77.2784 -54.9897 -59.9664 20.6273 -53.2842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31560 CPU: 93.7516, 0.00286659/step Wall: 93.7516, 0.00286659/step, 0.000191106 hours remaining, 205.187500 MB of memory in use. ENERGY: 31560 390.2442 1175.0480 1798.2466 59.7363 -255974.1897 30281.4505 82.5906 0.0000 12285.0890 -209901.7845 107.2887 -222186.8735 -209865.7302 107.5736 34.8051 79.1270 528495.0862 16.8394 16.5617 PRESSURE: 31600 22.2284 -66.0622 -32.499 -27.8483 109.475 59.1917 -50.3743 121.983 -42.9328 GPRESSURE: 31600 113.119 -86.0526 17.7859 -41.7272 130.699 63.7232 -87.0304 118.876 -28.5145 PRESSAVG: 31600 -21.5848 -11.9678 14.7926 11.6452 70.0557 -17.5161 -6.92943 59.4783 -64.8529 GPRESSAVG: 31600 -22.3842 -7.55436 24.4864 6.36554 72.8474 -21.4076 -9.52339 63.52 -67.6632 TIMING: 31600 CPU: 93.865, 0.00283356/step Wall: 93.865, 0.00283355/step, 0.00015742 hours remaining, 205.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31600 384.0047 1179.5168 1800.0685 60.6961 -255930.9135 30235.1713 81.3505 0.0000 12305.1896 -209884.9160 107.4643 -222190.1056 -209845.7644 107.7130 29.5902 71.7676 528572.3395 -5.4607 -5.7333 PRESSURE: 31640 -149.105 64.8434 91.6429 100.612 116.768 -23.7577 75.2031 -37.2296 -67.0459 GPRESSURE: 31640 -103.044 17.5531 85.1645 144.336 161.662 17.1557 81.2521 -19.9149 -32.0994 PRESSAVG: 31640 -108.914 10.2855 4.85228 49.4092 139.446 -15.057 -16.4977 9.77941 -21.0322 GPRESSAVG: 31640 -106.149 3.11759 1.83951 55.4464 139.119 -12.293 -18.0458 9.16823 -24.0409 TIMING: 31640 CPU: 93.9791, 0.00285339/step Wall: 93.9791, 0.0028534/step, 0.000126818 hours remaining, 205.187500 MB of memory in use. ENERGY: 31640 395.2208 1189.4204 1810.3202 55.8692 -255853.4584 30126.8360 83.5059 0.0000 12297.8940 -209894.3918 107.4006 -222192.2858 -209856.0253 107.5253 -33.1278 8.8395 528584.9074 3.1663 2.9761 PRESSURE: 31680 39.2359 107.824 -74.4073 116.349 243.469 9.44406 -84.9313 -18.4676 114.718 GPRESSURE: 31680 68.4962 91.1755 -61.0559 84.5037 299.177 -24.3361 -70.6041 24.9939 154.471 PRESSAVG: 31680 -103.707 101.791 1.12448 126.371 149.413 30.2733 -5.62608 5.67404 -21.868 GPRESSAVG: 31680 -104.826 105.476 3.00208 127.669 147.212 34.1373 0.48285 0.0357222 -19.3389 TIMING: 31680 CPU: 94.0931, 0.00285091/step Wall: 94.0931, 0.00285091/step, 9.50304e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 31680 391.6823 1196.5590 1812.0505 54.7710 -256084.0359 30317.3895 82.5444 0.0000 12349.4568 -209879.5824 107.8509 -222229.0392 -209841.6824 107.8622 132.4744 174.0481 528612.2189 7.9457 7.6825 PRESSURE: 31720 -289.591 145.421 -56.1803 128.656 -54.7078 -56.1087 -26.7916 -48.6405 -128.197 GPRESSURE: 31720 -249.002 159.956 -93.9684 95.201 -30.7498 -63.8331 -13.3095 -48.3091 -69.7969 PRESSAVG: 31720 -33.5133 54.5206 -15.9241 43.3121 37.0722 -10.8163 -12.0322 -30.4269 1.62428 GPRESSAVG: 31720 -33.4028 58.9043 -16.5017 39.7701 40.698 -16.8533 -16.8779 -25.1428 -1.71108 TIMING: 31720 CPU: 94.2064, 0.00283107/step Wall: 94.2064, 0.00283107/step, 6.29128e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 31720 395.4934 1200.0954 1800.1828 59.3853 -255789.0077 30011.5667 85.6673 0.0000 12362.2166 -209874.4002 107.9623 -222236.6169 -209833.8194 108.1492 -157.4987 -116.5164 529518.0857 1.7277 1.8614 PRESSURE: 31760 -138.818 32.4561 -147.996 23.61 17.3294 -98.1258 -67.6197 -51.808 2.21597 GPRESSURE: 31760 -108.878 33.7389 -198.334 32.1516 67.9334 -87.2747 -62.9715 -79.3945 52.3521 PRESSAVG: 31760 -114.237 75.804 -116.605 63.2518 124.001 -71.5994 -70.0581 -42.0993 -3.37421 GPRESSAVG: 31760 -112.188 72.4892 -109.296 62.9101 122.957 -65.3226 -74.5098 -47.5567 -3.98096 TIMING: 31760 CPU: 94.3203, 0.00284768/step Wall: 94.3203, 0.00284768/step, 3.16409e-05 hours remaining, 205.187500 MB of memory in use. ENERGY: 31760 392.8309 1191.1001 1786.5589 58.1563 -255868.9512 30150.4755 86.1493 0.0000 12348.4538 -209855.2264 107.8421 -222203.6802 -209815.9461 107.8341 -39.7576 3.8024 529017.7531 2.1298 2.2629 PRESSURE: 31800 -115.46 102.811 -163.726 77.957 -62.144 37.9109 -34.0826 60.6987 -116.534 GPRESSURE: 31800 -93.3457 131.316 -219.621 24.2376 -33.0026 25.2864 -75 56.2484 -35.8418 PRESSAVG: 31800 -15.0874 62.4256 -180.581 45.3012 59.3477 -58.0091 -66.2005 -10.6731 -25.4559 GPRESSAVG: 31800 -16.3209 59.3144 -189.037 45.3296 58.3333 -58.3759 -57.3586 -14.4017 -23.3694 TIMING: 31800 CPU: 94.4343, 0.00285103/step Wall: 94.4343, 0.00285103/step, 0 hours remaining, 205.187500 MB of memory in use. ENERGY: 31800 396.5311 1162.7100 1794.2204 53.7344 -255776.3268 30079.9999 84.7300 0.0000 12352.1226 -209852.2784 107.8742 -222204.4010 -209810.3609 107.5113 -98.0462 -54.0634 529006.4173 6.2682 6.2144 TCL: Setting parameter langevintemp to 112 TCL: Setting parameter langevinpistontemp to 112 TCL: Running for 600 steps PRESSURE: 31800 -111.656 99.8312 -163.746 74.9772 -60.7267 38.4107 -34.1025 61.1985 -113.939 GPRESSURE: 31800 -93.4529 131.005 -219.51 23.927 -32.7853 25.1639 -74.8888 56.1259 -35.6655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 31800 396.5311 1162.7100 1794.2204 53.7344 -255776.3277 30079.9999 84.7300 0.0000 12351.7475 -209852.6544 107.8709 -222204.4019 -209812.5387 107.8709 -95.4407 -53.9679 529006.4173 -95.4407 -53.9679 PRESSURE: 31840 42.981 17.5628 -84.254 0.819463 204.358 8.06473 -18.9382 -1.23213 -24.3486 GPRESSURE: 31840 60.9644 62.0404 -105.511 -39.8 271.719 17.8057 -39.7674 -63.8643 15.5908 PRESSAVG: 31840 -88.2501 97.2196 -166.607 79.2399 101.605 40.778 -59.6893 43.2735 16.3937 GPRESSAVG: 31840 -86.7894 96.81 -169.49 84.6833 99.4846 38.9064 -58.908 43.4763 17.3641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31840 CPU: 94.5557, 0.00286228/step Wall: 94.5557, 0.00286228/step, 0.000445244 hours remaining, 205.187500 MB of memory in use. ENERGY: 31840 386.8395 1189.8406 1801.2790 60.0213 -256195.1780 30381.6656 89.3440 0.0000 12452.4301 -209833.7579 108.7502 -222286.1880 -209796.1781 107.9574 74.3299 116.0915 528811.4277 9.9163 10.0198 PRESSURE: 31880 -97.3827 107.302 -227.423 49.5037 52.5099 8.94787 -237.958 39.852 -38.6587 GPRESSURE: 31880 -62.9256 103.671 -255.078 54.0606 87.3715 -9.55779 -259.926 64.4748 18.69 PRESSAVG: 31880 -64.1062 16.2173 -126.182 -18.5018 83.9112 68.6324 -104.023 71.4391 -48.9318 GPRESSAVG: 31880 -62.365 19.9635 -120.502 -20.7287 85.9772 62.8302 -105.079 84.5062 -52.2364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31880 CPU: 94.6706, 0.00287224/step Wall: 94.6706, 0.00287223/step, 0.000414878 hours remaining, 205.187500 MB of memory in use. ENERGY: 31880 393.6014 1174.5652 1814.2877 60.8032 -256042.0776 30316.2902 85.5734 0.0000 12353.1926 -209843.7638 107.8835 -222196.9564 -209805.4266 108.2191 -27.8438 14.3786 529083.2074 -9.7089 -9.5414 PRESSURE: 31920 -238.237 61.4498 37.9522 -5.77602 -84.0104 -77.803 35.342 -14.5498 -63.9332 GPRESSURE: 31920 -220.462 38.1615 73.4047 -17.7351 -21.5064 -65.8593 -24.2008 -4.97428 -22.6715 PRESSAVG: 31920 -106.255 116.381 -62.6343 46.9112 86.9719 -55.1263 -79.0919 0.424381 -6.12927 GPRESSAVG: 31920 -108.37 109.485 -66.261 49.824 83.8115 -45.4026 -81.5212 -8.84542 -1.31547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31920 CPU: 94.7845, 0.00284872/step Wall: 94.7845, 0.00284872/step, 0.00037983 hours remaining, 205.187500 MB of memory in use. ENERGY: 31920 387.9233 1213.1617 1805.3837 57.2878 -255719.1109 29995.1189 84.2120 0.0000 12378.1722 -209797.8512 108.1017 -222176.0234 -209755.8614 108.1968 -128.7268 -88.2134 529556.1872 -8.4707 -8.6248 PRESSURE: 31960 -202.501 53.9 -20.9867 -20.1831 13.5631 -132.984 3.93611 -114.922 -80.6159 GPRESSURE: 31960 -121.917 27.1627 -35.0539 -37.2405 26.1744 -166.799 -7.48147 -98.0323 -45.8774 PRESSAVG: 31960 -138.32 31.4141 -44.2438 -40.2805 125.331 -44.4309 -26.882 -3.74836 84.446 GPRESSAVG: 31960 -137.11 37.7882 -44.5638 -51.0207 128.56 -58.6626 -24.9685 8.28763 80.0013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31960 CPU: 94.8989, 0.00286059/step Wall: 94.8989, 0.00286059/step, 0.000349628 hours remaining, 205.187500 MB of memory in use. ENERGY: 31960 379.4682 1191.9518 1796.2132 59.5153 -255600.4290 29953.5510 83.4139 0.0000 12375.3162 -209760.9994 108.0767 -222136.3156 -209719.9937 108.2288 -89.8514 -47.2066 529331.2199 23.8192 23.8171 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: 32000 -199.182 -61.9849 55.7501 -114.495 93.8271 -25.8875 44.4791 -52.4105 47.818 GPRESSURE: 32000 -140.487 -40.5439 43.0115 -159.376 128.039 -40.2697 79.5634 -29.8242 91.1555 PRESSAVG: 32000 -84.6963 52.9233 3.5529 -14.4958 45.1344 -64.0221 1.48426 -60.6463 58.8884 GPRESSAVG: 32000 -87.0485 54.8305 5.512 -11.6368 43.0836 -53.8435 4.25887 -67.6417 63.2823 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32000 CPU: 95.1144, 0.00538794/step Wall: 95.1144, 0.00538794/step, 0.00059866 hours remaining, 205.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32000 393.2102 1204.1386 1786.2108 57.7296 -255695.7446 30081.1069 82.1526 0.0000 12346.5960 -209744.5997 107.8259 -222091.1958 -209703.0620 108.0365 -19.1790 26.2358 528862.1877 6.4422 6.4391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 PRESSURE: 32040 -49.7784 43.3304 -21.0086 43.6977 -52.9229 110.439 -68.9485 35.6236 99.8487 GPRESSURE: 32040 21.8471 72.822 -44.9954 -16.7753 -29.2455 116.352 -107.831 3.71115 138.009 PRESSAVG: 32040 -105.568 18.6152 -8.64413 -11.1776 33.8069 18.9537 -39.1334 -32.2529 104.637 GPRESSAVG: 32040 -103.863 22.6334 -7.95958 -11.2698 32.4525 17.4691 -36.7962 -37.2031 105.139 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32040 CPU: 95.3151, 0.00501759/step Wall: 95.3151, 0.00501759/step, 0.000501759 hours remaining, 205.187500 MB of memory in use. ENERGY: 32040 402.9417 1187.5478 1800.6283 60.3662 -255940.0263 30235.8497 77.9008 0.0000 12443.5094 -209731.2824 108.6723 -222174.7917 -209694.0657 108.5478 -0.9508 43.5367 529049.2474 10.9586 11.2427 PRESSURE: 32080 -92.1399 -32.2661 30.1322 6.74879 -126.433 83.3591 -57.1308 36.5103 -87.0712 GPRESSURE: 32080 -50.5854 -60.9867 -7.21615 12.4529 -63.0362 105.866 -48.8307 30.1517 -70.4717 PRESSAVG: 32080 -108.062 6.97621 65.838 32.9619 52.1273 64.3212 3.65251 -9.93559 18.1835 GPRESSAVG: 32080 -103.93 -1.85408 61.3598 37.6385 53.5408 62.4641 1.07011 -3.77206 11.3411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32080 CPU: 95.43, 0.00287055/step Wall: 95.43, 0.00287055/step, 0.00025516 hours remaining, 205.187500 MB of memory in use. ENERGY: 32080 396.8230 1178.8628 1797.6493 55.4348 -255711.5707 30067.4203 76.7834 0.0000 12451.9720 -209686.6251 108.7462 -222138.5972 -209644.8693 108.6947 -101.8814 -61.3644 529298.9236 -12.5837 -13.0159 PRESSURE: 32120 -138.199 128.542 -35.8087 183.77 159.261 -59.7893 -115.507 -39.2604 85.2636 GPRESSURE: 32120 -79.6095 159.005 -32.449 164.575 185.825 -109.325 -93.8189 18.2557 134.445 PRESSAVG: 32120 -53.0438 75.6047 7.1053 123.441 32.8169 10.41 -83.3456 5.63227 70.0821 GPRESSAVG: 32120 -54.7693 76.9536 11.2692 123.704 32.7149 9.13122 -83.0275 3.29421 71.8584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32120 CPU: 95.5452, 0.00288103/step Wall: 95.5452, 0.00288103/step, 0.00022408 hours remaining, 205.187500 MB of memory in use. ENERGY: 32120 382.2998 1209.8549 1789.0513 60.6801 -255848.8276 30180.2380 86.3475 0.0000 12444.9654 -209695.3906 108.6850 -222140.3560 -209656.3944 108.6893 35.4418 80.2200 528897.1303 16.6184 16.6013 PRESSURE: 32160 -88.8788 -82.3627 9.59739 -44.2841 239.397 9.68496 -30.8873 54.7753 109.285 GPRESSURE: 32160 -38.5851 -85.6765 97.6302 -6.40639 256.955 82.2982 -47.1198 22.2083 166.017 PRESSAVG: 32160 -117.437 28.2157 15.9151 75.7296 92.4207 37.7901 -42.5609 66.8136 -19.6375 GPRESSAVG: 32160 -122.917 29.4305 12.8425 71.7222 92.3763 33.9786 -41.0958 70.411 -15.4188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32160 CPU: 95.6592, 0.00284961/step Wall: 95.6592, 0.00284962/step, 0.000189974 hours remaining, 205.187500 MB of memory in use. ENERGY: 32160 419.0555 1204.0306 1790.9958 66.9436 -256014.8099 30352.6599 84.8946 0.0000 12413.7285 -209682.5012 108.4122 -222096.2298 -209643.9640 108.5472 86.6012 128.1288 528672.1697 -14.8848 -15.3197 PRESSURE: 32200 48.8616 11.1441 -76.3739 37.9619 176.128 90.5041 -60.7629 168.584 -167.018 GPRESSURE: 32200 79.4579 28.0205 -110.408 54.916 197.281 72.5898 -73.5741 180.415 -87.9232 PRESSAVG: 32200 -54.3194 -3.15268 -46.4689 28.1302 55.2988 4.40755 -63.1842 73.0562 33.0142 GPRESSAVG: 32200 -54.1401 3.30629 -45.3129 30.5622 55.887 7.00906 -66.694 69.3534 32.8269 TIMING: 32200 CPU: 95.774, 0.00287002/step Wall: 95.774, 0.00287002/step, 0.000159446 hours remaining, 205.187500 MB of memory in use. ENERGY: 32200 398.1402 1170.0565 1797.8057 58.4810 -255895.7556 30254.3291 84.2905 0.0000 12471.1614 -209661.4911 108.9138 -222132.6525 -209620.4119 108.8886 19.3238 62.9386 528886.1340 11.3312 11.5246 PRESSURE: 32240 -209.771 84.1239 -52.1611 86.9214 -71.5919 -59.9703 24.9442 31.3945 -40.0497 GPRESSURE: 32240 -165.018 65.1399 -113.41 89.1572 -30.784 -38.2749 101.634 20.2581 -3.61538 PRESSAVG: 32240 -131.034 87.0737 -78.5658 95.4119 131.348 -17.5317 -34.1281 72.4602 -38.7132 GPRESSAVG: 32240 -128.299 83.651 -81.8767 94.0605 131.255 -14.1284 -32.8279 79.0359 -41.7946 TIMING: 32240 CPU: 95.8883, 0.00285691/step Wall: 95.8883, 0.00285691/step, 0.000126974 hours remaining, 205.187500 MB of memory in use. ENERGY: 32240 399.5745 1177.0062 1797.9797 58.5352 -255659.7927 30070.0089 85.4989 0.0000 12430.8815 -209640.3078 108.5620 -222071.1892 -209598.2944 108.9357 -107.1375 -66.4726 529265.9074 -12.7996 -12.9462 LDB: ============= START OF LOAD BALANCING ============== 99.5779 LDB: ============== END OF LOAD BALANCING =============== 99.5781 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99.5796 PRESSURE: 32280 -168.694 38.8861 -199.921 38.1036 -56.4884 -46.573 -111.374 3.32881 -107.145 GPRESSURE: 32280 -137.853 43.0458 -258.693 49.0459 -45.4775 -83.579 -81.1942 -39.9877 -16.9151 PRESSAVG: 32280 13.2022 85.5436 -128.679 90.1535 31.3734 -17.7451 -29.2268 54.3688 -25.9272 GPRESSAVG: 32280 10.933 81.8263 -121.714 92.3608 28.7 -16.6667 -30.9273 47.0123 -20.3399 TIMING: 32280 CPU: 96.0041, 0.00289494/step Wall: 96.0041, 0.00289494/step, 9.64982e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 32280 402.7670 1217.5912 1802.9831 69.5036 -255756.5273 30111.9341 87.3880 0.0000 12473.1565 -209591.2038 108.9312 -222064.3603 -209550.8658 108.9934 -110.7759 -66.7487 529417.3345 6.2161 6.4310 PRESSURE: 32320 23.0495 22.7486 -177.961 2.44362 -6.04777 -12.1152 -119.216 -2.30204 -13.6984 GPRESSURE: 32320 95.0937 17.6737 -197.287 -34.9457 15.1097 -85.0872 -101.811 -62.3869 25.8123 PRESSAVG: 32320 -49.4087 -22.1366 -68.5618 -31.9506 38.9471 -49.4925 0.592267 -18.911 -0.2119 GPRESSAVG: 32320 -48.8738 -20.3479 -78.031 -30.1411 40.5342 -59.5558 4.04238 -15.1279 -1.82922 TIMING: 32320 CPU: 96.1179, 0.00284498/step Wall: 96.1179, 0.00284498/step, 6.32219e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 32320 381.0565 1178.5164 1803.2050 62.0753 -255874.2195 30274.2764 86.0660 0.0000 12500.3443 -209588.6796 109.1686 -222089.0239 -209545.9940 109.1826 1.1011 45.3386 529485.0186 -3.5579 -3.3896 LDB: ============= START OF LOAD BALANCING ============== 99.8655 LDB: Largest compute 4827 load 0.028445 is 24.9% of average load 0.114321 LDB: Average compute 0.001692 is 1.5% of average load 0.114321 LDB: TIME 99.868 LOAD: AVG 0.114321 MAX 0.161085 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.008 MB LDB: TIME 99.8684 LOAD: AVG 0.114321 MAX 0.161085 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.008 MB LDB: TIME 99.8685 LOAD: AVG 0.114321 MAX 0.161085 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 99.8704 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99.8744 PRESSURE: 32360 -109.795 -98.2816 -14.4928 -122.401 -23.0305 -57.8222 -3.17041 -54.2676 -31.8224 GPRESSURE: 32360 -55.1027 -108.76 23.4841 -143.85 4.69251 -12.8228 -25.6812 -55.8434 9.99535 PRESSAVG: 32360 -8.5394 5.85914 -130.295 -16.0968 120.684 -63.333 -96.9897 -57.4223 -127.532 GPRESSAVG: 32360 -9.32469 7.40363 -124.623 -22.2297 122.953 -56.1957 -104.301 -61.6609 -129.176 TIMING: 32360 CPU: 96.2431, 0.00313044/step Wall: 96.2431, 0.00313044/step, 3.47827e-05 hours remaining, 204.660156 MB of memory in use. ENERGY: 32360 408.6398 1221.2712 1798.7526 57.1467 -255839.9175 30204.2114 84.4033 0.0000 12478.6889 -209586.8037 108.9795 -222065.4926 -209545.6858 108.9645 -54.8827 -13.4716 529359.0260 -5.1292 -5.1823 PRESSURE: 32400 -124.523 92.4629 39.5252 46.279 23.6473 25.303 -11.653 18.2335 -167.627 GPRESSURE: 32400 -52.4249 47.0506 17.2627 10.2345 56.6628 -24.8788 45.7323 50.5207 -153.328 PRESSAVG: 32400 -56.5146 -52.5572 3.39449 -86.6291 108.617 -35.4156 -15.7964 -41.3106 -40.0917 GPRESSAVG: 32400 -54.3348 -57.7646 6.85946 -87.0522 107.318 -34.6982 -8.73133 -39.1115 -40.5072 TIMING: 32400 CPU: 96.3579, 0.00287021/step Wall: 96.3579, 0.00287021/step, 0 hours remaining, 204.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32400 402.9203 1200.8317 1814.7648 55.1968 -255699.9438 30094.3345 85.5276 0.0000 12475.3790 -209570.9892 108.9506 -222046.3682 -209530.5008 109.4449 -89.5008 -49.6967 529577.1021 4.0037 4.1588 TCL: Setting parameter langevintemp to 113 TCL: Setting parameter langevinpistontemp to 113 TCL: Running for 600 steps PRESSURE: 32400 -125.474 93.2098 38.9536 47.0261 22.5239 23.855 -12.2244 16.7858 -166.3 GPRESSURE: 32400 -52.245 47.3522 16.9098 10.5361 56.6866 -24.9708 45.3796 50.4288 -153.375 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 402.9203 1200.8317 1814.7648 55.1968 -255699.9443 30094.3345 85.5276 0.0000 12474.9975 -209571.3711 108.9473 -222046.3687 -209531.7582 108.9473 -89.7501 -49.6446 529577.1021 -89.7501 -49.6446 PRESSURE: 32440 -115.259 -44.7845 137.889 -67.4869 59.8014 164.027 77.184 136.799 -29.0668 GPRESSURE: 32440 -103.68 -17.9584 116.439 -33.4828 63.1641 188.892 87.7291 118.089 74.1388 PRESSAVG: 32440 -56.8859 41.4481 73.0102 4.085 39.1157 85.9562 8.93225 66.4222 10.31 GPRESSAVG: 32440 -55.9258 45.9283 74.6926 6.45779 39.4428 85.8291 3.97886 69.3896 8.95243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32440 CPU: 96.481, 0.00290681/step Wall: 96.481, 0.0029068/step, 0.000452169 hours remaining, 204.660156 MB of memory in use. ENERGY: 32440 418.0722 1172.1413 1811.4352 58.9761 -255696.6921 30143.8388 84.7453 0.0000 12454.6380 -209552.8451 108.7695 -222007.4831 -209511.5647 109.2345 -28.1747 11.2078 529246.4043 -2.4867 -2.5102 PRESSURE: 32480 -189.22 -57.0655 55.0982 -61.6385 -197.814 -3.87877 -11.694 -32.0246 124.716 GPRESSURE: 32480 -167.857 -82.9952 21.3597 -49.1119 -158.113 -3.94159 0.697257 -29.4929 184.95 PRESSAVG: 32480 -126.36 77.1726 54.1799 61.6941 -31.1253 -49.529 -11.42 -71.4805 153.256 GPRESSAVG: 32480 -125.904 66.8681 54.492 71.3908 -32.1555 -54.6374 -10.3189 -71.309 152.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32480 CPU: 96.5955, 0.00286222/step Wall: 96.5955, 0.00286222/step, 0.000413432 hours remaining, 204.660156 MB of memory in use. ENERGY: 32480 389.7691 1208.3407 1801.6216 54.7506 -255517.7657 29928.3018 78.9608 0.0000 12537.6407 -209518.3804 109.4943 -222056.0210 -209473.8576 109.1595 -87.4391 -47.0067 529460.9776 -1.4096 -1.8829 PRESSURE: 32520 -201.118 -25.5634 -3.60482 -28.707 159.156 8.84533 -49.8931 21.0895 270.236 GPRESSURE: 32520 -173.944 -0.435656 -65.6494 -61.1241 195.479 23.1267 -14.2705 57.4211 338.233 PRESSAVG: 32520 -157.183 45.317 45.2837 45.2087 68.847 3.7571 -13.1367 -10.1079 55.4042 GPRESSAVG: 32520 -161.83 58.7726 43.0481 35.2146 71.5007 10.4426 -14.2871 -13.7028 57.3106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32520 CPU: 96.7096, 0.00285486/step Wall: 96.7096, 0.00285486/step, 0.000380648 hours remaining, 204.660156 MB of memory in use. ENERGY: 32520 406.0502 1172.0154 1801.1414 62.8081 -255850.9339 30194.3474 83.2447 0.0000 12609.6013 -209521.7253 110.1228 -222131.3267 -209480.2408 109.4526 76.0910 119.9227 528600.7986 -10.9772 -11.0061 PRESSURE: 32560 -142.303 196.016 -143.06 149.98 -41.6927 -100.784 -142.069 -52.7108 -56.4304 GPRESSURE: 32560 -88.3897 264.284 -143.912 83.5081 0.635361 -129.277 -127.883 -17.9309 -31.8407 PRESSAVG: 32560 -37.4181 51.8518 -37.4328 32.233 58.1082 -45.0353 -61.2918 -15.8601 42.0794 GPRESSAVG: 32560 -34.9202 49.4652 -39.172 32.2232 54.2056 -42.7201 -61.7534 -18.8008 42.7802 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32560 CPU: 96.8228, 0.00283004/step Wall: 96.8228, 0.00283004/step, 0.000345894 hours remaining, 204.660156 MB of memory in use. ENERGY: 32560 413.4879 1182.3808 1793.6790 60.8200 -255598.6671 29974.9390 84.1603 0.0000 12577.2422 -209511.9580 109.8402 -222089.2001 -209470.0272 109.7387 -80.1420 -39.8650 528821.9554 20.9232 20.6885 PRESSURE: 32600 -180.947 43.3779 -78.1942 -22.5316 148.092 -15.1977 -28.4756 9.26039 78.282 GPRESSURE: 32600 -130.254 71.1526 -126.728 -43.4831 185.11 -88.9764 25.7618 64.4077 119.006 PRESSAVG: 32600 -162.252 65.9598 -65.1853 9.27556 64.1311 -66.311 -48.0722 -13.876 49.8786 GPRESSAVG: 32600 -165.716 61.6406 -63.3836 14.8481 65.7418 -78.8096 -43.8297 -6.86218 51.587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32600 CPU: 96.9378, 0.002873/step Wall: 96.9378, 0.002873/step, 0.000319222 hours remaining, 204.660156 MB of memory in use. ENERGY: 32600 405.7064 1196.0821 1799.0540 56.9762 -255738.1940 30205.1236 85.1994 0.0000 12530.6753 -209459.3771 109.4335 -221990.0524 -209418.2856 109.5000 15.1421 57.9541 528524.9104 -16.0809 -16.1289 PRESSURE: 32640 64.8874 94.2996 -121.958 32.7811 187.725 5.98972 -11.7212 62.4944 -56.4099 GPRESSURE: 32640 82.7083 26.6916 -117.463 38.0842 268.459 7.76367 15.5076 72.9665 -28.3026 PRESSAVG: 32640 -37.2498 94.2124 -100.228 28.1374 114.116 -13.3166 -17.6081 7.28016 -44.2768 GPRESSAVG: 32640 -35.9167 99.4067 -102.598 20.0153 117.916 -7.46188 -17.7759 7.04559 -49.0799 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32640 CPU: 97.0519, 0.00285221/step Wall: 97.0519, 0.00285221/step, 0.000285221 hours remaining, 204.660156 MB of memory in use. ENERGY: 32640 386.6142 1189.3890 1796.6136 63.7683 -255811.3101 30267.8796 87.3127 0.0000 12574.6651 -209445.0676 109.8177 -222019.7327 -209406.8391 109.8431 65.4009 107.6216 528699.8966 10.8631 10.9730 PRESSURE: 32680 21.7059 -67.0206 -174.03 -90.72 -58.1251 -58.1599 -96.4168 58.1724 -57.3305 GPRESSURE: 32680 67.2684 -78.1475 -151.55 -20.0842 -31.1499 -38.4568 -98.1464 50.0329 -3.94942 PRESSAVG: 32680 -21.8693 17.0543 -161.316 -22.3534 24.7032 -9.52241 -58.1716 79.6186 4.11219 GPRESSAVG: 32680 -21.8154 11.4263 -157.933 -20.6884 23.3313 -9.64107 -59.2241 79.2865 4.36981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32680 CPU: 97.1672, 0.0028836/step Wall: 97.1672, 0.0028836/step, 0.00025632 hours remaining, 204.660156 MB of memory in use. ENERGY: 32680 392.9072 1209.7836 1802.5528 57.8744 -255658.0673 30087.8778 81.0295 0.0000 12622.1727 -209403.8693 110.2326 -222026.0419 -209363.4080 109.9830 -31.2499 10.7230 528511.8297 2.3154 1.9619 PRESSURE: 32720 26.6227 41.4132 -71.2445 36.4428 32.3581 -122.839 -40.0084 -30.7574 -207.243 GPRESSURE: 32720 68.3824 24.8943 -70.6336 24.2038 58.5399 -104.09 -49.0639 -29.7629 -152.886 PRESSAVG: 32720 27.0542 43.9919 -79.931 30.809 66.8953 -88.4599 -29.4781 19.6076 -43.8459 GPRESSAVG: 32720 27.1306 49.6136 -82.7749 30.7868 63.0433 -80.7882 -30.2424 16.9077 -39.1748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32720 CPU: 97.2826, 0.00288491/step Wall: 97.2826, 0.00288491/step, 0.000224382 hours remaining, 204.660156 MB of memory in use. ENERGY: 32720 405.6041 1191.2524 1814.9456 58.5346 -255590.6909 30043.4817 79.0622 0.0000 12592.1484 -209405.6618 109.9704 -221997.8102 -209363.0078 109.7742 -49.4208 -8.6546 528688.0568 16.7012 16.9997 PRESSURE: 32760 -50.186 60.2605 31.0824 47.3245 63.7473 -69.3322 0.0733015 -31.1783 -50.7673 GPRESSURE: 32760 -44.9987 19.7835 56.3959 -7.80228 120.409 -21.6107 -20.6568 -64.111 7.58137 PRESSAVG: 32760 -65.3244 54.024 -97.7386 50.3625 13.8802 -78.5367 -95.5498 -21.0568 30.4094 GPRESSAVG: 32760 -65.7602 50.1987 -99.0343 53.7071 14.8124 -83.6264 -98.1995 -22.5321 29.2602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32760 CPU: 97.3977, 0.00287679/step Wall: 97.3977, 0.00287679/step, 0.000191786 hours remaining, 204.660156 MB of memory in use. ENERGY: 32760 399.9734 1187.9777 1806.1404 64.5581 -255743.3358 30144.9506 84.8379 0.0000 12654.9023 -209399.9954 110.5184 -222054.8977 -209361.9400 109.9430 -12.4020 27.6638 528789.9691 -7.0116 -7.2292 PRESSURE: 32800 -156.597 -0.662589 37.1568 -11.7018 131.26 22.2779 -68.1342 -24.9492 -18.2871 GPRESSURE: 32800 -100.962 4.58813 40.9404 -22.998 143.947 -3.75647 -102.445 -19.1144 37.0473 PRESSAVG: 32800 -40.2161 31.0477 -2.87052 15.3681 155.486 -21.6597 -76.6162 -25.0443 -98.4243 GPRESSAVG: 32800 -38.9989 36.3995 2.8605 10.0108 155.718 -22.1878 -81.6251 -23.4593 -99.5499 TIMING: 32800 CPU: 97.5125, 0.00287038/step Wall: 97.5125, 0.00287038/step, 0.000159465 hours remaining, 204.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32800 414.3594 1207.2958 1816.1735 53.6081 -255774.3586 30185.0098 84.4972 0.0000 12629.4941 -209383.9207 110.2965 -222013.4148 -209343.2478 110.3177 -14.5413 26.6773 528899.2432 5.6153 5.7231 PRESSURE: 32840 -16.0783 60.1977 -21.6333 69.9897 39.7119 171.429 -116.353 42.5953 -111.898 GPRESSURE: 32840 24.7086 105.185 -46.1827 106.452 48.2282 129.743 -43.5664 58.5198 -38.5531 PRESSAVG: 32840 -116.202 8.91491 54.8863 1.50782 68.6595 62.4695 -51.3323 -32.6475 12.9504 GPRESSAVG: 32840 -116.298 13.0011 55.9462 1.61824 67.4422 63.7222 -51.5213 -26.9949 14.3336 TIMING: 32840 CPU: 97.6274, 0.00287309/step Wall: 97.6274, 0.00287309/step, 0.000127693 hours remaining, 204.660156 MB of memory in use. ENERGY: 32840 376.9831 1195.6763 1820.2376 58.8894 -255426.7630 29944.2784 83.8787 0.0000 12570.7399 -209376.0796 109.7834 -221946.8195 -209335.7117 110.0267 -29.4216 11.4612 529137.6167 -11.5307 -11.5074 PRESSURE: 32880 -40.6336 -86.9288 12.6767 -25.9166 55.6404 49.2109 -7.88535 -6.58203 -29.4627 GPRESSURE: 32880 -25.6329 -46.7726 -3.80285 -35.7917 105.798 14.042 20.0621 -34.8005 28.2945 PRESSAVG: 32880 -24.1612 -34.3016 21.683 8.88448 37.0199 85.1481 -36.4939 -5.06557 -0.841544 GPRESSAVG: 32880 -22.0487 -35.5375 11.1803 13.2161 35.8306 83.678 -29.559 -9.86523 0.136803 TIMING: 32880 CPU: 97.7433, 0.00289788/step Wall: 97.7433, 0.00289788/step, 9.65959e-05 hours remaining, 204.660156 MB of memory in use. ENERGY: 32880 398.8464 1209.9599 1794.8182 56.6759 -255621.2016 30111.6864 93.8140 0.0000 12584.9169 -209370.4839 109.9072 -221955.4008 -209330.0568 109.8841 -4.8186 36.1532 529169.2163 4.0057 4.6396 PRESSURE: 32920 -244.646 -43.2656 12.9204 -1.4512 -89.7951 -49.0663 30.1258 -70.4978 -137.572 GPRESSURE: 32920 -230.796 -57.669 0.878499 -0.20475 -72.3744 -75.2157 63.5854 -19.8534 -49.712 PRESSAVG: 32920 -71.8868 -25.5764 18.607 26.0326 49.5181 30.0894 18.755 -8.92131 11.9833 GPRESSAVG: 32920 -73.0672 -28.8778 14.0263 16.7388 54.6512 27.312 24.9673 -7.2525 7.4663 TIMING: 32920 CPU: 97.8573, 0.00285057/step Wall: 97.8573, 0.00285058/step, 6.33461e-05 hours remaining, 204.660156 MB of memory in use. ENERGY: 32920 400.2233 1207.4858 1788.2339 58.8293 -255463.8881 29950.7227 88.4686 0.0000 12628.3630 -209341.5615 110.2866 -221969.9245 -209301.9801 110.3221 -157.3378 -117.6274 529372.5605 -3.4618 -3.6499 PRESSURE: 32960 -327.738 53.9382 53.5774 78.0266 44.1423 38.1198 53.5073 10.29 -81.9032 GPRESSURE: 32960 -294.628 107.428 78.4738 85.7252 52.4659 43.969 -8.31972 -30.6757 6.72757 PRESSAVG: 32960 -140.28 3.00316 -25.5602 40.8094 136.689 32.9179 -8.03011 11.6658 58.0183 GPRESSAVG: 32960 -139.97 -2.06431 -18.9752 52.212 134.557 28.6212 -13.6454 15.9464 59.4482 TIMING: 32960 CPU: 97.9722, 0.00287167/step Wall: 97.9722, 0.00287167/step, 3.19074e-05 hours remaining, 204.660156 MB of memory in use. ENERGY: 32960 401.0762 1212.7708 1796.8822 62.5777 -255508.2345 29912.8405 81.3120 0.0000 12718.3893 -209322.3858 111.0729 -222040.7751 -209282.9687 110.2431 -121.8330 -78.4782 529064.0365 18.1425 18.0119 PRESSURE: 33000 -75.382 100.279 -99.8926 121.673 174.134 -73.7595 -69.2702 -147.954 -5.67138 GPRESSURE: 33000 -42.8277 96.7853 5.13812 166.466 220.258 -77.6437 -145.479 -102.848 39.3499 PRESSAVG: 33000 -144.966 83.4858 -13.1322 103.822 123.77 36.9333 -1.97346 -14.8007 5.59085 GPRESSAVG: 33000 -148.539 90.0814 -9.09539 96.075 126.054 46.6315 -2.9601 -18.4045 7.51798 TIMING: 33000 CPU: 98.0876, 0.00288591/step Wall: 98.0876, 0.00288591/step, 0 hours remaining, 204.660156 MB of memory in use. ENERGY: 33000 410.5136 1216.7653 1803.7557 60.7094 -255658.8944 30094.2330 83.6229 0.0000 12674.4419 -209314.8527 110.6891 -221989.2946 -209274.2274 110.6162 31.0267 72.2602 528585.4116 -5.2017 -4.9890 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 -77.4735 100.344 -101.406 121.738 174.103 -74.0591 -70.7837 -148.253 -3.89048 GPRESSURE: 33000 -42.9512 96.4355 5.43548 166.116 220.214 -77.7322 -145.182 -102.936 39.4353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 33000 410.5136 1216.7653 1803.7557 60.7094 -255658.8942 30094.2330 83.6229 0.0000 12674.0606 -209315.2339 110.6857 -221989.2944 -209275.1080 110.6857 30.9131 72.2327 528585.4116 30.9131 72.2327 PRESSURE: 33040 -52.6498 63.3921 18.7294 52.6714 138.716 59.3961 69.1774 0.584361 184.525 GPRESSURE: 33040 -9.51092 65.1497 -68.8566 57.5529 198.094 55.2629 112.888 25.2314 209.859 PRESSAVG: 33040 -122.26 79.7274 -78.8551 80.9937 109.518 17.3012 -37.4051 -47.5581 55.7438 GPRESSAVG: 33040 -118.91 76.2447 -80.1579 85.1834 105.663 13.7138 -37.0619 -46.9767 56.574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33040 CPU: 98.4924, 0.00285526/step Wall: 98.4924, 0.00285527/step, 0.000444152 hours remaining, 204.660156 MB of memory in use. ENERGY: 33040 396.3467 1203.3887 1803.0783 66.8278 -255617.3425 30165.8499 82.8929 0.0000 12620.6363 -209278.3219 110.2192 -221898.9582 -209238.1110 110.4615 90.1971 132.8142 528380.2934 14.3341 14.4424 PRESSURE: 33080 -147.885 125.543 68.9559 40.3686 133.6 -32.614 89.018 -35.826 -113.156 GPRESSURE: 33080 -123.116 114.916 70.3682 55.489 203.583 2.08221 102.335 -82.0464 -87.4802 PRESSAVG: 33080 -142.566 78.485 -52.0439 32.4534 137.779 -42.6841 -12.0133 -81.5747 -25.1963 GPRESSAVG: 33080 -146.184 77.4813 -52.1204 36.0948 141.078 -44.5236 -12.3557 -79.0271 -25.3995 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33080 CPU: 98.6067, 0.00285554/step Wall: 98.6067, 0.00285554/step, 0.000412467 hours remaining, 204.660156 MB of memory in use. ENERGY: 33080 407.0022 1219.7719 1811.7377 61.2629 -255522.0286 30063.9688 79.3373 0.0000 12628.8161 -209250.1317 110.2906 -221878.9478 -209209.3194 110.4849 -42.4803 -2.3379 528499.2246 -9.9942 -10.1687 PRESSURE: 33120 9.28677 122.232 -46.2096 0.712072 -97.4915 -37.2307 -74.3747 8.53406 -122.608 GPRESSURE: 33120 70.8762 157.412 -49.5507 -45.0489 -55.1909 -78.0595 -59.175 37.0919 -105.505 PRESSAVG: 33120 15.6612 148.404 15.4914 43.9073 16.08 -42.7222 7.73024 -19.6105 31.5435 GPRESSAVG: 33120 19.8823 150.317 16.6292 40.7721 15.3783 -36.053 14.1833 -23.1556 27.3295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33120 CPU: 98.7205, 0.0028471/step Wall: 98.7205, 0.0028471/step, 0.000379613 hours remaining, 204.660156 MB of memory in use. ENERGY: 33120 403.3074 1198.3035 1797.8450 62.0389 -255481.5959 29969.8918 84.9434 0.0000 12724.1136 -209241.1523 111.1228 -221965.2658 -209200.7747 110.5918 -70.2709 -29.9400 528660.0548 21.0949 20.8634 PRESSURE: 33160 -50.6724 141.611 18.5051 9.57911 -42.7091 -6.27092 -24.8169 55.2903 -0.389252 GPRESSURE: 33160 -14.5843 43.1397 35.8167 33.5115 9.7098 -58.3269 -21.9752 48.3467 31.9668 PRESSAVG: 33160 -49.9616 116.465 -43.9137 -20.9569 7.7815 -11.8758 -84.4313 48.7929 -35.8798 GPRESSAVG: 33160 -51.6444 118.273 -43.0132 -24.4936 8.48258 -17.4967 -88.4472 49.3612 -34.6064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33160 CPU: 98.8351, 0.00286285/step Wall: 98.8351, 0.00286285/step, 0.000349904 hours remaining, 204.660156 MB of memory in use. ENERGY: 33160 399.1821 1192.3736 1793.5760 59.5017 -255464.7322 30016.9836 83.8471 0.0000 12736.0412 -209183.2269 111.2270 -221919.2680 -209142.1495 111.0644 -31.2569 9.0307 528940.6145 -26.0199 -25.9227 PRESSURE: 33200 -24.7339 91.4308 34.1118 -11.2915 172.374 -7.47207 56.1991 36.6112 -26.8191 GPRESSURE: 33200 -11.8432 123.731 0.28304 -38.8893 205.901 -32.6631 70.0244 58.4945 45.0624 PRESSAVG: 33200 -35.6381 157.385 25.1228 43.6663 26.8794 49.8691 4.67757 103.528 20.5964 GPRESSAVG: 33200 -38.0978 157.183 21.8904 44.4964 24.083 47.5912 7.05334 105.829 24.193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33200 CPU: 98.9507, 0.00289003/step Wall: 98.9507, 0.00289003/step, 0.000321115 hours remaining, 204.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33200 402.2801 1227.3094 1799.2717 66.7922 -255625.5372 30143.3267 83.1899 0.0000 12770.2265 -209133.1408 111.5256 -221903.3673 -209089.8794 111.0566 40.2736 79.7067 528968.4400 3.9459 3.3927 PRESSURE: 33240 63.9237 104.206 16.2226 57.7326 -43.0568 67.3551 8.64209 20.0117 307.468 GPRESSURE: 33240 110.833 117.521 50.788 67.248 25.0897 24.218 -4.26573 26.7813 320.458 PRESSAVG: 33240 -88.1767 105.447 -0.795538 30.3897 5.09954 11.6317 4.01639 12.5734 58.239 GPRESSAVG: 33240 -87.4047 102.295 -2.83669 33.0063 6.96907 13.0097 3.30412 6.66989 55.5699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33240 CPU: 99.066, 0.00288402/step Wall: 99.066, 0.00288402/step, 0.000288402 hours remaining, 204.660156 MB of memory in use. ENERGY: 33240 404.2999 1172.0195 1810.2118 65.6600 -255586.2757 30186.0973 89.9707 0.0000 12725.7244 -209132.2920 111.1369 -221858.0165 -209090.1113 111.1260 109.4450 152.1268 528936.9949 -8.2794 -8.2886 PRESSURE: 33280 -280.753 52.4124 -39.6122 49.8153 -36.3578 -67.1313 -19.8027 -98.9222 -132.514 GPRESSURE: 33280 -244.495 78.1773 -116.895 25.3015 -21.1269 17.0766 10.1882 -161.049 -73.7495 PRESSAVG: 33280 -40.5662 67.9956 -38.1536 49.1289 -7.02706 16.6606 -30.3191 -32.1715 17.7003 GPRESSAVG: 33280 -41.4892 68.3339 -32.9675 49.6901 -8.29898 20.2037 -31.8741 -32.6071 18.6709 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33280 CPU: 99.181, 0.00287544/step Wall: 99.181, 0.00287544/step, 0.000255595 hours remaining, 204.660156 MB of memory in use. ENERGY: 33280 408.6370 1213.0067 1805.0958 61.1962 -255174.5505 29842.4601 91.1711 0.0000 12635.2694 -209117.7141 110.3470 -221752.9836 -209076.5844 110.8300 -149.8749 -113.1240 529380.2767 -9.9643 -10.3725 PRESSURE: 33320 35.0465 -13.1933 -128.476 -4.59701 -6.23718 75.9 -120.316 64.7746 -111.336 GPRESSURE: 33320 70.7968 29.4895 -155.52 6.83809 17.6472 89.0106 -83.8245 67.5141 -47.4368 PRESSAVG: 33320 -17.9981 42.9687 -57.9484 43.982 59.5185 3.93397 -40.2334 -16.1158 -31.792 GPRESSAVG: 33320 -15.6505 43.5181 -63.1224 43.2215 59.0356 0.466756 -40.045 -8.59379 -32.8891 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33320 CPU: 99.296, 0.00287501/step Wall: 99.296, 0.00287501/step, 0.000223612 hours remaining, 204.660156 MB of memory in use. ENERGY: 33320 398.2415 1224.9021 1802.0452 65.9759 -255428.2906 30021.0639 85.9694 0.0000 12704.3164 -209125.7762 110.9500 -221830.0926 -209085.8946 111.1568 -27.5089 13.6691 528951.4959 3.2428 3.4987 PRESSURE: 33360 152.46 52.9771 86.5363 62.0945 96.0165 24.1784 54.6629 3.49643 230.721 GPRESSURE: 33360 174.851 61.7848 59.1884 96.3281 153.348 -13.4005 77.4171 42.7877 264.391 PRESSAVG: 33360 -15.5631 21.6237 36.3077 39.7488 68.9251 31.8757 22.0792 14.4349 -23.7122 GPRESSAVG: 33360 -15.1883 21.1096 36.5715 38.7177 67.3409 30.1635 19.3968 9.6609 -22.9631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33360 CPU: 99.4102, 0.00285408/step Wall: 99.4102, 0.00285408/step, 0.000190272 hours remaining, 204.660156 MB of memory in use. ENERGY: 33360 408.3943 1225.0646 1800.8068 62.1633 -255747.7465 30325.4523 82.0962 0.0000 12722.9584 -209120.8106 111.1128 -221843.7690 -209078.1540 111.2094 159.7328 197.5300 528211.0535 9.8833 9.7298 PRESSURE: 33400 -206.967 132.761 136.167 99.7458 -53.1063 -116.179 85.5203 -90.9021 -269.791 GPRESSURE: 33400 -166.628 202.789 201.696 33.2308 -29.4869 -162.227 27.4776 -18.9513 -214.179 PRESSAVG: 33400 0.258027 74.6727 53.736 62.5368 83.0398 -31.1507 9.65069 -21.9995 -128.88 GPRESSAVG: 33400 -2.01439 77.2902 58.0941 65.8369 86.0568 -33.6306 7.6886 -20.6203 -129.806 TIMING: 33400 CPU: 99.5263, 0.00290235/step Wall: 99.5263, 0.00290235/step, 0.000161242 hours remaining, 204.660156 MB of memory in use. ENERGY: 33400 406.2995 1200.4448 1806.2448 64.4188 -255263.8255 29898.8842 85.0658 0.0000 12650.9830 -209151.4845 110.4842 -221802.4675 -209111.4130 111.1029 -176.6216 -136.7647 529392.8577 -15.1941 -15.2546 PRESSURE: 33440 -32.1772 39.4245 16.7001 -1.29651 -120.322 -94.5737 -37.8447 -7.49297 -186.405 GPRESSURE: 33440 4.48799 71.3431 34.2461 20.0364 -59.8587 -108.877 5.47716 2.38255 -157.214 PRESSAVG: 33440 25.6685 78.5149 60.4114 29.8344 76.9407 -61.1084 5.98362 -8.61789 -54.3777 GPRESSAVG: 33440 29.5735 74.6001 55.897 27.8662 71.3517 -61.2581 10.6085 -7.58971 -52.6945 TIMING: 33440 CPU: 99.6408, 0.00286169/step Wall: 99.6408, 0.00286169/step, 0.000127186 hours remaining, 204.660156 MB of memory in use. ENERGY: 33440 406.8040 1194.6855 1801.4196 58.4180 -255332.3287 29870.5063 85.2102 0.0000 12755.9583 -209159.3269 111.4010 -221915.2852 -209116.9367 111.2895 -112.9681 -70.8617 529578.0682 16.0771 16.0769 PRESSURE: 33480 -58.2997 96.158 -28.2561 76.9366 -55.9284 84.6516 -76.402 163.821 -19.217 GPRESSURE: 33480 19.2882 98.0584 30.1631 69.5818 -41.3582 94.9758 -76.4641 108.927 15.3154 PRESSAVG: 33480 69.7595 24.5619 -17.3928 0.0146833 -25.888 -31.523 -63.0266 60.2986 -26.3024 GPRESSAVG: 33480 68.7044 28.9385 -11.0192 -4.6328 -20.4872 -28.979 -62.6565 56.5508 -29.9387 TIMING: 33480 CPU: 99.7545, 0.00284305/step Wall: 99.7545, 0.00284305/step, 9.47682e-05 hours remaining, 204.660156 MB of memory in use. ENERGY: 33480 382.0005 1202.2769 1811.5141 60.6498 -255279.2715 29865.5046 86.8373 0.0000 12707.8003 -209162.6880 110.9804 -221870.4882 -209121.5217 111.4682 -44.4817 -2.2515 529491.6774 5.8563 6.0928 PRESSURE: 33520 -191.346 75.5018 -97.448 44.6215 -156.857 -78.9079 -139.79 13.3198 66.0699 GPRESSURE: 33520 -143.984 71.7623 -90.8692 67.1802 -122.201 -93.1429 -149.732 11.9216 103.499 PRESSAVG: 33520 -59.1036 61.7424 -36.4374 40.5313 -28.524 -63.132 -85.6396 25.4782 72.1795 GPRESSAVG: 33520 -59.4256 61.1141 -41.9646 46.3677 -29.4159 -58.7092 -84.4821 27.5974 73.7125 TIMING: 33520 CPU: 99.8699, 0.00288668/step Wall: 99.8699, 0.00288668/step, 6.41484e-05 hours remaining, 204.660156 MB of memory in use. ENERGY: 33520 408.4933 1229.5920 1798.7118 62.4732 -255241.9964 29892.5234 90.3423 0.0000 12625.6556 -209134.2049 110.2630 -221759.8604 -209095.4156 110.8567 -94.0443 -54.2286 529553.2780 -5.1494 -5.0430 PRESSURE: 33560 36.6778 -52.5001 -115.053 -106.938 83.49 44.3103 -107.835 94.0438 -226.111 GPRESSURE: 33560 61.3631 -16.2238 -87.9797 -130.762 80.4582 16.0704 -130.626 87.2771 -133.454 PRESSAVG: 33560 18.407 -0.678438 -56.7117 -48.2811 -76.2318 -78.8792 -75.6598 -15.3285 53.2427 GPRESSAVG: 33560 18.1821 -6.8838 -53.9097 -43.3435 -77.5861 -86.7371 -81.0597 -13.7115 54.5226 TIMING: 33560 CPU: 99.985, 0.00287716/step Wall: 99.985, 0.00287716/step, 3.19684e-05 hours remaining, 204.660156 MB of memory in use. ENERGY: 33560 420.5836 1203.6610 1789.5499 55.5819 -255292.6285 29912.9200 82.6205 0.0000 12707.4924 -209120.2192 110.9777 -221827.7116 -209079.7408 111.0101 -35.3144 2.7890 529245.0919 -1.5274 -1.6271 PRESSURE: 33600 -186.299 30.0336 -77.6176 -9.47805 -239.556 18.3555 -38.0768 31.2524 84.1819 GPRESSURE: 33600 -160.09 78.7138 -57.583 4.83372 -170.889 22.7389 -17.8304 15.6201 119.03 PRESSAVG: 33600 -37.8216 57.3229 -141.364 8.25268 13.372 -59.9609 -109.902 -22.5531 -52.8418 GPRESSAVG: 33600 -38.5366 61.3148 -139.417 6.89936 16.725 -48.0516 -105.499 -31.5169 -55.1751 TIMING: 33600 CPU: 100.101, 0.00289398/step Wall: 100.101, 0.00289398/step, 0 hours remaining, 204.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33600 407.8162 1180.1936 1817.7312 59.8496 -255360.9573 29958.3297 81.9441 0.0000 12748.9403 -209106.1526 111.3397 -221855.0929 -209062.8354 111.2231 -113.8910 -70.6497 529216.3365 -25.7638 -25.6623 TCL: Setting parameter langevintemp to 115 TCL: Setting parameter langevinpistontemp to 115 TCL: Running for 600 steps PRESSURE: 33600 -185.706 30.4824 -76.7193 -9.02932 -235.809 18.9862 -37.1785 31.8837 82.2329 GPRESSURE: 33600 -159.856 78.7662 -57.8165 4.88607 -170.463 23.0193 -18.0639 15.9013 119.169 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 407.8162 1180.1936 1817.7312 59.8496 -255360.9572 29958.3297 81.9441 0.0000 12748.5544 -209106.5383 111.3363 -221855.0927 -209066.5028 111.3363 -113.0942 -70.3831 529216.3365 -113.0942 -70.3831 PRESSURE: 33640 71.7609 87.3525 -167.06 19.168 169.921 -11.6926 -116.272 -67.613 270.664 GPRESSURE: 33640 111.024 102.837 -162.539 -19.1676 216.864 -8.02653 -95.4765 -103.495 310.12 PRESSAVG: 33640 -11.9872 85.2482 -134.455 37.8871 -10.1419 110.006 -91.2173 90.4259 24.7945 GPRESSAVG: 33640 -9.08028 86.4131 -133.748 29.5642 -14.7666 109.432 -97.0946 98.1121 26.3639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33640 CPU: 100.222, 0.00286663/step Wall: 100.222, 0.00286664/step, 0.000445921 hours remaining, 204.660156 MB of memory in use. ENERGY: 33640 401.0638 1189.1821 1807.0242 66.6032 -255795.0109 30308.4021 85.6110 0.0000 12822.4754 -209114.6491 111.9819 -221937.1245 -209073.1137 111.5818 170.7820 212.6698 528469.7868 0.8885 0.8390 PRESSURE: 33680 -78.8198 91.2719 -106.507 -11.6811 -81.266 256.369 -91.7411 149.539 -214.531 GPRESSURE: 33680 -44.5654 137.808 -148.282 -52.4663 -17.4267 228.869 -57.3891 164.704 -185.159 PRESSAVG: 33680 -55.6199 85.0749 -25.8544 -0.838139 39.2494 83.9637 7.1962 -1.84662 26.962 GPRESSAVG: 33680 -59.7219 84.2275 -30.6804 9.38148 40.7303 83.3058 14.4825 -2.97437 29.2883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33680 CPU: 100.336, 0.00285207/step Wall: 100.336, 0.00285207/step, 0.000411966 hours remaining, 204.660156 MB of memory in use. ENERGY: 33680 399.1061 1178.9741 1793.9069 64.3683 -255434.2623 29977.1442 82.3951 0.0000 12857.5453 -209080.8223 112.2881 -221938.3677 -209040.9201 111.9639 -124.8721 -82.3838 529277.1899 3.5305 3.4322 PRESSURE: 33720 -216.84 120.533 -38.4273 14.1864 -30.4419 73.7193 -46.4614 -15.2142 21.1562 GPRESSURE: 33720 -127.308 163.078 27.0548 -10.1726 -28.2745 97.8703 -57.1925 -51.9234 46.8571 PRESSAVG: 33720 -35.2008 137.533 -29.1008 20.6038 -15.099 117.84 -22.7147 6.53628 0.0884214 GPRESSAVG: 33720 -31.8348 141.568 -26.8617 14.5795 -15.2337 110.369 -24.7465 2.01527 -3.40213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33720 CPU: 100.451, 0.0028788/step Wall: 100.451, 0.0028788/step, 0.00038384 hours remaining, 204.660156 MB of memory in use. ENERGY: 33720 403.7885 1213.1559 1798.0329 63.3341 -255347.5350 30023.0967 80.7279 0.0000 12697.7258 -209067.6731 110.8924 -221765.3989 -209027.3465 111.6558 -75.3752 -36.2417 529333.8234 -16.7371 -16.8235 PRESSURE: 33760 -143.383 68.4403 -8.40805 31.2214 -8.2152 14.9682 -31.6811 28.2763 -78.171 GPRESSURE: 33760 -103.627 56.6449 7.3559 1.89432 11.0339 -33.0759 -14.1182 101.568 -11.6058 PRESSAVG: 33760 -55.2946 156.87 -37.6786 84.2588 57.3558 67.6933 -52.9423 28.4016 5.08539 GPRESSAVG: 33760 -53.8924 158.396 -40.9896 79.4267 54.6175 66.182 -57.4109 30.6061 6.45241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33760 CPU: 100.566, 0.0028642/step Wall: 100.566, 0.0028642/step, 0.000350069 hours remaining, 204.660156 MB of memory in use. ENERGY: 33760 389.0058 1205.9295 1801.2914 71.7308 -255319.5755 29895.5893 86.3043 0.0000 12817.9213 -209051.8031 111.9421 -221869.7244 -209015.6347 111.5726 -76.5898 -34.7328 529155.4528 2.3822 2.3925 PRESSURE: 33800 -99.042 -47.3083 -42.3694 -2.69535 -91.3247 -113.228 -69.1989 -6.71775 -136.756 GPRESSURE: 33800 -74.6885 -22.5148 -2.79323 -18.3801 -50.5651 -80.4338 -77.9433 -16.2393 -77.2097 PRESSAVG: 33800 -70.9417 54.2154 23.9318 65.4301 38.9197 -42.3261 -8.26711 24.2394 17.6115 GPRESSAVG: 33800 -73.1069 51.0431 30.8442 71.169 41.0983 -40.1099 -10.9926 24.9731 17.7344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33800 CPU: 100.68, 0.00283992/step Wall: 100.68, 0.00283992/step, 0.000315547 hours remaining, 204.660156 MB of memory in use. ENERGY: 33800 405.8981 1201.1237 1803.4717 62.1973 -255245.1957 29874.6074 83.3732 0.0000 12778.9972 -209035.5272 111.6022 -221814.5243 -208994.3163 111.6454 -109.0410 -67.4878 529350.6007 -4.8035 -4.7581 PRESSURE: 33840 -343.012 9.56866 -71.8679 82.6531 -191.512 2.98677 -63.3837 100.447 -13.9919 GPRESSURE: 33840 -291.028 15.5248 -41.3544 43.5837 -138.866 7.01079 -100.817 96.2167 9.64454 PRESSAVG: 33840 -68.6575 34.4847 -93.5244 98.9221 -11.9568 -78.046 -103.523 30.4885 9.94246 GPRESSAVG: 33840 -70.0949 30.008 -96.5075 101.047 -10.1655 -75.7256 -98.2363 32.1308 9.85399 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33840 CPU: 100.793, 0.00283694/step Wall: 100.793, 0.00283694/step, 0.000283694 hours remaining, 204.660156 MB of memory in use. ENERGY: 33840 412.0684 1197.5650 1808.3114 60.6029 -255124.6265 29763.3891 86.3768 0.0000 12765.5625 -209030.7503 111.4848 -221796.3128 -208991.1164 111.7154 -182.8386 -140.0830 529251.9687 -23.5573 -23.4688 PRESSURE: 33880 73.3643 -26.3634 -166.754 8.55307 -36.2016 -66.1738 -94.9137 -7.48125 -41.549 GPRESSURE: 33880 125.101 -48.0757 -210.746 4.1417 -0.878621 0.554292 -102.784 -42.3208 -0.268188 PRESSAVG: 33880 15.8589 -9.03677 -132.412 48.8157 -5.70032 -2.0307 -85.1734 80.3701 7.91235 GPRESSAVG: 33880 20.6391 -8.57209 -131.939 41.4896 -9.00949 1.36427 -84.3831 77.8819 7.12875 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33880 CPU: 100.908, 0.00286281/step Wall: 100.908, 0.00286281/step, 0.000254472 hours remaining, 204.660156 MB of memory in use. ENERGY: 33880 426.2078 1182.5800 1803.8543 60.7852 -255508.9380 30145.0699 83.7207 0.0000 12810.4890 -208996.2310 111.8772 -221806.7200 -208953.7630 111.6829 -1.4621 41.3181 528832.4805 6.0236 6.2528 PRESSURE: 33920 -42.4356 -85.2702 -72.457 -69.3795 179.807 19.1141 24.5013 14.5521 65.9353 GPRESSURE: 33920 -25.6611 -69.6537 -18.6759 -64.1571 250.046 59.5984 -47.1074 7.71524 113.467 PRESSAVG: 33920 -60.9256 -26.7951 -173.199 0.253105 -13.5981 -30.1155 -94.277 -14.1362 88.3773 GPRESSAVG: 33920 -61.5954 -24.2259 -176.416 -0.7665 -12.2891 -29.1001 -97.1332 -11.1623 88.2865 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33920 CPU: 101.023, 0.00287857/step Wall: 101.023, 0.00287857/step, 0.000223889 hours remaining, 204.660156 MB of memory in use. ENERGY: 33920 396.8366 1216.1417 1789.6887 66.7742 -255614.2425 30213.4189 83.9740 0.0000 12877.3334 -208970.0749 112.4610 -221847.4083 -208926.9694 112.2814 67.7690 112.6175 528999.3097 4.6179 4.8007 PRESSURE: 33960 -67.7347 -58.2259 -144.958 -107.318 -90.4911 -69.1927 -100.727 -68.3241 -76.931 GPRESSURE: 33960 -17.8712 -54.1009 -126.959 -91.9053 -55.9424 -114.602 -122.199 -89.3771 -39.7798 PRESSAVG: 33960 -15.1884 -39.5236 -81.5878 -55.1323 40.5229 29.5944 -7.28609 25.0713 -4.39383 GPRESSAVG: 33960 -14.5992 -39.382 -84.9336 -52.9603 41.8196 23.3524 -0.171835 27.53 -6.79904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33960 CPU: 101.137, 0.00286859/step Wall: 101.137, 0.00286859/step, 0.000191239 hours remaining, 204.660156 MB of memory in use. ENERGY: 33960 402.6086 1206.6546 1797.5405 66.3611 -255284.3128 29898.3532 85.5830 0.0000 12863.5293 -208963.6826 112.3404 -221827.2119 -208923.4489 112.2316 -78.3856 -37.8645 529271.8249 6.9802 6.8071 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34000 -354.553 71.2599 -76.4689 -34.5924 148.372 25.015 -115.871 22.0924 99.6036 GPRESSURE: 34000 -299.662 54.3836 -71.3316 30.537 180.65 81.019 -118.986 -58.4915 133.622 PRESSAVG: 34000 -106.537 32.4917 -77.2929 -41.7149 -39.1359 14.1978 -71.603 11.1279 88.8937 GPRESSAVG: 34000 -108.82 34.3985 -70.1216 -46.1142 -39.082 17.535 -78.0093 5.62255 90.1682 TIMING: 34000 CPU: 101.366, 0.00570844/step Wall: 101.366, 0.00570844/step, 0.000317136 hours remaining, 204.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34000 419.7605 1185.4577 1793.8540 68.5333 -255309.0742 30026.9231 83.3504 0.0000 12776.8962 -208954.2991 111.5838 -221731.1953 -208914.2953 111.9598 -35.5256 4.8701 528924.5274 -18.9264 -19.2446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 PRESSURE: 34040 23.4306 57.7201 -20.6212 -111.685 -80.9184 -93.1906 -107.779 -43.7251 -61.9573 GPRESSURE: 34040 59.4177 89.4268 -7.70168 -134.475 -28.621 -108.777 -95.5987 -12.1253 -28.6194 PRESSAVG: 34040 -47.93 44.0894 21.3436 -100.119 71.3429 -2.14993 -46.2174 16.7767 -57.3065 GPRESSAVG: 34040 -48.2255 41.7985 23.4627 -93.6003 74.1595 0.371055 -46.403 22.9775 -60.0807 TIMING: 34040 CPU: 101.483, 0.00292262/step Wall: 101.483, 0.00292262/step, 0.000129894 hours remaining, 204.785156 MB of memory in use. ENERGY: 34040 399.5742 1182.3711 1799.8145 57.4939 -255203.9498 29858.2652 87.7363 0.0000 12854.2917 -208964.4029 112.2597 -221818.6946 -208925.2208 112.1863 -39.8150 0.7258 529155.0762 -11.2979 -11.3822 PRESSURE: 34080 78.9067 124.06 113.801 -3.62073 -27.2146 39.3118 8.87592 101.945 -82.3044 GPRESSURE: 34080 101.424 113.735 92.1276 -5.45869 1.37502 32.7762 -0.858603 118.066 -5.28765 PRESSAVG: 34080 2.93484 104.71 44.359 -50.5186 65.6082 -78.237 -56.1097 -21.287 -29.5577 GPRESSAVG: 34080 4.31285 103.911 35.254 -51.1138 59.7871 -82.5331 -50.5952 -22.3288 -23.9657 TIMING: 34080 CPU: 101.599, 0.00290085/step Wall: 101.599, 0.00290085/step, 9.66951e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 34080 414.2016 1211.8450 1799.4185 60.7669 -255585.7015 30170.7900 83.9404 0.0000 12851.2639 -208993.4752 112.2333 -221844.7391 -208947.9895 112.2640 -10.2041 32.5037 529190.3772 12.9951 13.3781 PRESSURE: 34120 -192.772 -53.2842 46.8485 -82.9186 -7.40941 15.3756 28.8988 61.6227 -124.701 GPRESSURE: 34120 -147.395 -23.6252 60.7423 -108.826 20.505 -39.9428 44.5543 -2.21386 -75.4265 PRESSAVG: 34120 -96.3653 82.6861 74.6351 4.64066 -27.7743 -18.7369 3.83596 35.5676 77.9756 GPRESSAVG: 34120 -98.4674 87.3624 81.8425 7.86047 -25.3097 -16.1695 -1.47471 31.164 76.1083 TIMING: 34120 CPU: 101.715, 0.0029063/step Wall: 101.715, 0.0029063/step, 6.45844e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 34120 423.7958 1202.4673 1807.2069 56.3215 -255489.9758 30064.9117 82.7141 0.0000 12893.3295 -208959.2290 112.6007 -221852.5585 -208916.5022 112.4213 -108.2941 -67.4387 529190.1062 -15.3880 -15.8896 PRESSURE: 34160 -96.236 9.40795 -96.332 59.5398 -74.8125 -81.2049 -21.0547 -44.2943 122.968 GPRESSURE: 34160 -33.5288 -73.7814 -87.6788 83.5976 -8.85825 -105.359 -69.3416 -71.669 117.798 PRESSAVG: 34160 23.9603 20.7968 -53.103 37.7919 5.23741 -67.4703 -12.8684 -22.3872 50.3134 GPRESSAVG: 34160 26.4726 17.2367 -53.1334 36.6801 7.21589 -75.0417 -9.40906 -19.0447 45.5054 TIMING: 34160 CPU: 101.83, 0.00288628/step Wall: 101.83, 0.00288628/step, 3.20698e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 34160 390.8089 1212.0030 1793.8617 62.9632 -255433.9467 30059.9257 87.6602 0.0000 12895.0010 -208931.7231 112.6153 -221826.7240 -208889.8675 112.5352 -16.0270 25.1369 529421.9617 26.5037 26.3980 PRESSURE: 34200 -269.397 195.674 -59.213 269.767 -106.805 15.2219 -40.6848 44.027 103.223 GPRESSURE: 34200 -215.432 202.707 -77.5781 186.617 -85.6693 4.50495 -30.9447 52.7596 153.305 PRESSAVG: 34200 -92.0269 75.6653 -40.7723 139.909 -8.12081 -81.582 2.85636 -55.6473 2.89396 GPRESSAVG: 34200 -92.6962 72.9864 -42.5019 140.596 -8.62941 -76.393 -0.69187 -54.04 4.24988 TIMING: 34200 CPU: 101.946, 0.00289759/step Wall: 101.946, 0.00289759/step, 0 hours remaining, 204.785156 MB of memory in use. ENERGY: 34200 398.7202 1191.1061 1800.9195 62.1248 -255306.7346 29962.2395 84.3734 0.0000 12882.3685 -208924.8826 112.5049 -221807.2511 -208883.4380 112.2117 -90.9930 -49.2654 529326.7891 -32.4179 -32.3586 TCL: Setting parameter langevintemp to 116 TCL: Setting parameter langevinpistontemp to 116 TCL: Running for 600 steps PRESSURE: 34200 -273.369 198.307 -58.6746 272.4 -105.694 16.314 -40.1467 45.1192 103.192 GPRESSURE: 34200 -215.658 202.804 -77.6107 186.713 -85.6084 4.41071 -30.9776 52.6654 153.13 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 34200 398.7202 1191.1061 1800.9195 62.1248 -255306.7344 29962.2395 84.3734 0.0000 12881.9763 -208925.2746 112.5015 -221807.2509 -208882.8378 112.5015 -91.9569 -49.3786 529326.7891 -91.9569 -49.3786 PRESSURE: 34240 -131.419 58.8266 -2.30846 103.426 -0.869072 45.552 -13.1855 118.827 -21.3115 GPRESSURE: 34240 -124.091 110.642 11.8252 91.2804 35.8193 15.1814 -39.4062 113.281 56.648 PRESSAVG: 34240 -60.2497 47.0806 -88.2949 107.172 -46.5334 -4.35409 -80.6265 53.0665 159.513 GPRESSAVG: 34240 -64.8895 48.309 -91.7493 102.252 -45.2909 -4.59705 -80.6252 46.5866 162.26 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34240 CPU: 102.068, 0.00288258/step Wall: 102.068, 0.00288258/step, 0.000448402 hours remaining, 204.785156 MB of memory in use. ENERGY: 34240 412.7233 1181.2401 1818.6012 50.9218 -255326.2588 29959.5813 83.2934 0.0000 12929.7103 -208890.1873 112.9184 -221819.8976 -208848.5574 112.6377 -51.1998 -10.5413 529598.9992 17.5766 17.3600 PRESSURE: 34280 138.338 135.413 -22.5697 136.054 109.495 -122.549 -45.7144 -71.4493 -62.2224 GPRESSURE: 34280 154.951 141.615 -91.2749 92.6552 121.688 -88.3672 15.9414 -104.033 22.3764 PRESSAVG: 34280 9.85717 37.1482 15.323 69.2049 20.0763 -61.8614 1.46582 1.57285 -9.29567 GPRESSAVG: 34280 11.9657 41.5533 17.5745 70.0494 16.8326 -57.6605 3.08753 2.45371 -9.0682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34280 CPU: 102.184, 0.00288579/step Wall: 102.184, 0.00288579/step, 0.000416836 hours remaining, 204.785156 MB of memory in use. ENERGY: 34280 404.1085 1213.4589 1790.8969 64.5225 -255347.6319 30101.5505 78.3414 0.0000 12831.6109 -208863.1422 112.0616 -221694.7531 -208823.2114 112.8427 61.8701 99.6719 529395.6419 6.8793 6.5767 PRESSURE: 34320 -259.193 11.0122 -150.254 -6.64952 -37.5756 11.0615 -157.497 39.5559 -51.0565 GPRESSURE: 34320 -224.467 58.5473 -113.189 -4.42242 28.5484 15.0235 -164.255 16.3586 -38.9632 PRESSAVG: 34320 -39.9338 29.0469 -96.5806 13.8468 52.0267 -25.9924 -117.801 19.2649 -8.34777 GPRESSAVG: 34320 -36.7477 22.6294 -90.889 17.8989 50.3516 -24.3161 -117.706 17.2289 -9.79208 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34320 CPU: 102.299, 0.00286983/step Wall: 102.299, 0.00286983/step, 0.000382645 hours remaining, 204.785156 MB of memory in use. ENERGY: 34320 414.2767 1224.7532 1803.8095 60.8871 -255236.4487 29932.1919 83.9493 0.0000 12890.9962 -208825.5848 112.5803 -221716.5810 -208783.1744 112.5673 -115.9416 -78.2940 529922.2588 1.2484 1.2706 PRESSURE: 34360 -243.398 123.509 68.0609 41.1485 -91.7828 -30.8198 43.1098 -40.4305 -221.375 GPRESSURE: 34360 -191.287 84.9151 -0.0669918 38.8107 -50.4352 -31.305 -5.85695 -6.97773 -198.762 PRESSAVG: 34360 -81.7672 42.8675 -30.2555 -8.6394 71.7752 20.6008 -38.7391 28.7669 -8.93394 GPRESSAVG: 34360 -80.4845 45.9076 -40.6513 -5.23858 73.3141 18.0392 -36.1631 30.4292 -11.5491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34360 CPU: 102.414, 0.00288517/step Wall: 102.414, 0.00288517/step, 0.000352632 hours remaining, 204.785156 MB of memory in use. ENERGY: 34360 420.1757 1185.7388 1807.0035 63.8375 -255071.8180 29801.0393 85.6785 0.0000 12914.6086 -208793.7361 112.7865 -221708.3447 -208750.1740 112.6347 -185.5187 -146.8280 529608.6550 -6.3087 -6.2398 PRESSURE: 34400 99.4868 177.568 30.0562 98.4774 -109.907 -22.5413 0.0494395 -40.9179 118.25 GPRESSURE: 34400 122.707 213.671 85.1612 7.61039 -52.1858 -87.1754 -46.1287 -33.876 156.566 PRESSAVG: 34400 3.97632 118.552 -1.5969 35.1845 14.4567 -11.3393 -31.3971 -35.1491 2.88441 GPRESSAVG: 34400 -1.45418 122.65 2.48486 28.3607 17.2698 -17.8913 -31.3215 -34.247 5.60936 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34400 CPU: 102.53, 0.00288687/step Wall: 102.53, 0.00288687/step, 0.000320763 hours remaining, 204.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34400 396.9526 1205.7290 1800.1826 63.8918 -255525.5562 30197.8209 87.1571 0.0000 13008.0155 -208765.8067 113.6022 -221773.8222 -208720.5934 112.8356 35.9432 75.6959 529046.2445 7.1058 7.1417 PRESSURE: 34440 -48.0407 71.0918 -96.8971 -52.943 225.883 56.4118 -57.2091 67.026 -86.6872 GPRESSURE: 34440 25.8583 82.6841 -126.662 -81.2973 226.99 95.8735 -42.608 33.2067 -48.2315 PRESSAVG: 34440 8.88326 147.92 4.41356 50.7003 -39.4338 -67.6122 1.40644 -73.5986 -28.8027 GPRESSAVG: 34440 11.1457 147.232 1.35602 51.7813 -41.7209 -61.3153 -3.01236 -74.1405 -28.7653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34440 CPU: 102.645, 0.0028859/step Wall: 102.645, 0.0028859/step, 0.00028859 hours remaining, 204.785156 MB of memory in use. ENERGY: 34440 406.2094 1219.6643 1794.1111 65.6263 -255428.0362 30163.6662 86.2623 0.0000 12981.6529 -208710.8436 113.3720 -221692.4965 -208669.0968 113.6707 30.3852 68.2057 529156.2009 -19.7844 -19.7802 PRESSURE: 34480 8.85047 116.909 -27.927 2.211 53.2378 -88.3049 72.0464 -24.9404 18.6098 GPRESSURE: 34480 23.0434 105.874 16.3497 35.4322 94.3559 -66.4699 29.1072 -36.4244 88.9078 PRESSAVG: 34480 -8.718 124.24 -97.4345 -0.240119 38.678 -29.0676 -25.2176 -0.658134 42.4822 GPRESSAVG: 34480 -12.9895 118.653 -90.5509 4.84394 41.3337 -31.1776 -27.3219 2.32859 44.5379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34480 CPU: 102.761, 0.00288986/step Wall: 102.761, 0.00288986/step, 0.000256877 hours remaining, 204.785156 MB of memory in use. ENERGY: 34480 402.6758 1209.4573 1797.8988 64.9068 -255366.5217 30172.8603 81.9343 0.0000 12958.0326 -208678.7558 113.1657 -221636.7884 -208638.3889 113.2500 26.8994 68.7691 528922.5611 24.1474 24.2941 PRESSURE: 34520 -86.0891 219.133 -188.558 88.4498 9.56068 -3.64959 -59.1867 95.1354 -84.8393 GPRESSURE: 34520 -90.42 265.607 -180.245 66.576 77.941 54.8606 -82.8558 30.3965 -30.5949 PRESSAVG: 34520 -37.7195 203.321 -129.088 80.382 45.158 4.62932 -12.0548 85.4118 -37.4644 GPRESSAVG: 34520 -35.3375 199.122 -131.975 85.4593 41.9944 3.88162 -11.9342 82.699 -36.5518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34520 CPU: 102.876, 0.00288799/step Wall: 102.876, 0.00288799/step, 0.000224622 hours remaining, 204.785156 MB of memory in use. ENERGY: 34520 397.5688 1218.3072 1790.5035 58.5366 -255149.5612 29981.5526 84.0979 0.0000 12972.5089 -208646.4858 113.2921 -221618.9947 -208604.0867 113.2921 -53.7893 -14.3580 529575.4399 -10.0086 -9.9650 PRESSURE: 34560 130.891 -29.9319 -47.4016 -128.699 46.1696 -29.2249 11.7108 77.2777 -121.558 GPRESSURE: 34560 187.094 -14.947 -53.3464 -116.529 78.5493 -54.1482 7.11097 103.297 -81.3846 PRESSAVG: 34560 -4.53931 80.0511 -162.149 -35.2935 125.625 -32.2364 -55.3955 83.6647 -52.6514 GPRESSAVG: 34560 -4.7912 82.8431 -165.497 -43.0326 128.134 -33.8969 -51.926 86.4671 -54.9081 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34560 CPU: 102.991, 0.00286739/step Wall: 102.991, 0.00286739/step, 0.000191159 hours remaining, 204.785156 MB of memory in use. ENERGY: 34560 410.8378 1220.9324 1796.1965 59.2798 -255311.5716 30149.6243 80.5909 0.0000 12948.5117 -208645.5982 113.0826 -221594.1099 -208603.4603 113.4954 18.5010 61.4195 529287.2411 22.8113 22.8117 PRESSURE: 34600 -20.1215 25.7209 -40.4152 -47.4313 -76.6223 -20.5984 -82.7917 -17.9593 -1.75418 GPRESSURE: 34600 41.4498 5.67497 19.4627 -44.0509 -32.7732 -40.499 -179.221 -0.245691 17.0304 PRESSAVG: 34600 59.8062 121.194 -109.375 35.1715 -46.9322 -20.1762 -111.273 40.8416 19.1588 GPRESSAVG: 34600 63.4084 124.343 -108.325 33.8633 -45.9821 -17.4255 -112.1 40.2926 15.295 TIMING: 34600 CPU: 103.105, 0.00284701/step Wall: 103.105, 0.00284701/step, 0.000158167 hours remaining, 204.785156 MB of memory in use. ENERGY: 34600 394.7957 1201.6692 1801.2347 59.8465 -255051.9114 29905.2897 84.7198 0.0000 12951.4058 -208652.9500 113.1078 -221604.3558 -208610.8272 113.4373 -32.8327 8.5690 529268.1557 10.6776 10.9071 PRESSURE: 34640 -230.855 108.872 101.736 92.6646 -50.053 10.6914 -18.2419 -64.9687 -111.542 GPRESSURE: 34640 -170.483 102.827 64.482 108.823 -17.5906 -3.38716 -55.1197 -51.4482 -78.741 PRESSAVG: 34640 -46.5893 -11.8822 10.8602 -59.4145 30.7046 30.4339 -79.7692 -15.0182 -23.553 GPRESSAVG: 34640 -49.5356 -15.1008 17.032 -53.9201 32.9509 30.2515 -83.5246 -9.27302 -22.0916 TIMING: 34640 CPU: 103.219, 0.00287083/step Wall: 103.219, 0.00287083/step, 0.000127593 hours remaining, 204.785156 MB of memory in use. ENERGY: 34640 403.2171 1239.7549 1817.9638 62.5578 -255057.5442 29813.3544 86.6796 0.0000 13031.5250 -208602.4916 113.8075 -221634.0166 -208562.8631 113.6623 -130.8166 -88.9383 529064.0337 -13.1459 -12.8921 PRESSURE: 34680 52.5447 -9.28201 72.1202 -0.599575 44.6951 62.5542 31.0775 -12.9087 19.9287 GPRESSURE: 34680 82.5486 46.35 83.7284 -19.2774 84.7287 101.475 26.438 -21.2006 64.0932 PRESSAVG: 34680 -29.1852 78.2981 14.5615 82.4248 25.6881 19.9396 -78.6005 -70.651 34.5921 GPRESSAVG: 34680 -29.0745 80.1928 5.80619 81.5385 20.1127 14.1622 -73.3442 -68.927 39.1827 TIMING: 34680 CPU: 103.336, 0.00290301/step Wall: 103.336, 0.00290301/step, 9.67671e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 34680 397.2944 1223.7040 1811.4050 55.7342 -255284.6276 30011.5461 86.6098 0.0000 13108.0954 -208590.2387 114.4763 -221698.3341 -208548.1301 113.9252 39.0562 77.1235 528966.1462 10.3650 10.0736 PRESSURE: 34720 -31.1525 -92.0473 -167.799 -62.7372 -112.132 45.8891 -102.84 15.5282 -124.125 GPRESSURE: 34720 3.957 -95.7876 -128.944 -21.5075 -81.2171 39.8141 -140.958 9.43225 -77.3934 PRESSAVG: 34720 91.6873 4.46855 -11.1076 28.7246 -84.2802 41.3647 1.91499 3.22691 -47.9357 GPRESSAVG: 34720 91.0075 10.3021 -4.04138 22.9893 -85.6533 43.7652 1.13434 -1.19855 -46.6913 TIMING: 34720 CPU: 103.451, 0.00288015/step Wall: 103.451, 0.00288015/step, 6.40032e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 34720 393.8145 1220.8599 1803.8486 65.8496 -255056.8225 29868.6934 80.2681 0.0000 13015.4405 -208608.0478 113.6671 -221623.4883 -208562.6263 113.9228 -89.1366 -51.5512 529570.6084 -13.5095 -13.7790 PRESSURE: 34760 -36.3965 76.1093 -142.244 46.7957 -27.4379 60.7697 -22.3562 -53.4972 200.72 GPRESSURE: 34760 -1.29107 79.7734 -121.035 31.4479 27.2568 60.2348 -49.8346 -51.7888 232.561 PRESSAVG: 34760 67.6811 10.2298 -121.747 13.2841 -35.9892 37.4283 -14.0675 -31.033 8.96696 GPRESSAVG: 34760 68.7311 7.345 -123.468 12.8514 -37.0559 43.3144 -14.5531 -37.8288 8.67491 TIMING: 34760 CPU: 103.566, 0.00289243/step Wall: 103.566, 0.00289243/step, 3.21381e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 34760 407.7433 1203.4577 1811.5314 57.7128 -255264.0173 30048.5893 81.2636 0.0000 13020.7871 -208632.9321 113.7138 -221653.7192 -208593.6356 113.9047 45.6286 86.1756 529118.7166 13.5530 13.4500 PRESSURE: 34800 -131.582 49.4423 -74.4318 7.67749 -247.797 126.062 7.97963 -10.3147 -174.019 GPRESSURE: 34800 -92.235 25.2086 -11.3489 79.4714 -212.324 152.76 -12.608 -3.89747 -121.844 PRESSAVG: 34800 43.1129 121.408 -132.434 77.3242 -39.0391 113.908 -29.8061 -18.2523 -50.0594 GPRESSAVG: 34800 44.3257 120.127 -135.542 81.9235 -35.4796 119.011 -27.1159 -10.4949 -55.0029 TIMING: 34800 CPU: 103.68, 0.00284072/step Wall: 103.68, 0.00284072/step, 0 hours remaining, 204.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34800 412.7494 1219.7159 1800.6926 64.7284 -255075.8790 29853.2340 81.1405 0.0000 13030.1028 -208613.5154 113.7951 -221643.6182 -208570.3736 113.5237 -184.4662 -142.1344 529740.5890 -15.3285 -15.3856 TCL: Setting parameter langevintemp to 117 TCL: Setting parameter langevinpistontemp to 117 TCL: Running for 600 steps PRESSURE: 34800 -130.8 48.3211 -74.6169 6.55636 -246.842 128.703 7.79452 -7.67369 -172.591 GPRESSURE: 34800 -92.2296 25.0042 -10.9873 79.2671 -212.567 152.735 -12.2464 -3.92308 -121.467 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 412.7494 1219.7159 1800.6926 64.7284 -255075.8794 29853.2341 81.1405 0.0000 13029.7127 -208613.9059 113.7917 -221643.6186 -208572.0065 113.7917 -183.4112 -142.0879 529740.5890 -183.4112 -142.0879 PRESSURE: 34840 57.8095 114.847 -75.9758 61.5279 188.718 121.138 -81.5307 -15.7605 140.737 GPRESSURE: 34840 106.994 86.3146 -56.3876 37.2279 220.427 115.639 -39.1326 -74.4233 181.522 PRESSAVG: 34840 20.5323 61.6079 -46.1907 18.0076 -18.83 147.909 -4.57376 2.00414 -3.14169 GPRESSAVG: 34840 19.5418 55.9029 -44.3998 20.745 -18.522 143.66 -1.34875 -0.185603 -1.67394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34840 CPU: 103.801, 0.00286491/step Wall: 103.801, 0.00286491/step, 0.000445653 hours remaining, 204.785156 MB of memory in use. ENERGY: 34840 397.4663 1222.7301 1795.0670 53.8870 -255451.4637 30276.6056 88.0911 0.0000 13016.8153 -208600.8014 113.6791 -221617.6166 -208556.6575 113.8384 129.0881 169.6477 529456.9721 -0.4798 -0.2180 PRESSURE: 34880 -228.199 187.019 122.437 92.7385 -63.4443 83.8889 39.4792 58.9992 -10.7714 GPRESSURE: 34880 -168.507 202.909 81.6438 73.597 -7.59511 36.1237 35.4199 63.5414 -2.83364 PRESSAVG: 34880 -40.0518 155.962 34.691 74.7171 -27.4234 33.2498 -13.9268 -56.0467 34.9512 GPRESSAVG: 34880 -39.9862 158.794 34.6713 74.1238 -28.4765 32.2911 -20.6045 -63.5052 35.4122 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34880 CPU: 103.916, 0.00286952/step Wall: 103.916, 0.00286952/step, 0.000414486 hours remaining, 204.785156 MB of memory in use. ENERGY: 34880 414.9003 1203.3620 1804.8911 56.9073 -255130.7587 29870.6371 89.2799 0.0000 13086.9203 -208603.8607 114.2913 -221690.7810 -208559.7607 113.7424 -100.8048 -59.6452 529723.7556 -10.8413 -11.0168 PRESSURE: 34920 -165.571 -74.3782 -47.9368 -173.169 12.6939 -1.36821 -111.79 82.8487 -72.7899 GPRESSURE: 34920 -140.966 -54.7018 38.2396 -162.924 53.4539 13.4306 -165.504 93.6469 -19.9649 PRESSAVG: 34920 -36.1416 76.9123 87.093 -22.5071 108.47 -8.47044 -6.01282 28.9186 -16.7726 GPRESSAVG: 34920 -34.7324 73.0247 88.7476 -21.6419 110.026 -13.4279 -4.91851 40.3931 -19.4342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34920 CPU: 104.03, 0.00286093/step Wall: 104.03, 0.00286093/step, 0.000381457 hours remaining, 204.785156 MB of memory in use. ENERGY: 34920 385.4074 1211.0876 1806.7682 61.5075 -255102.4545 29856.1933 84.7956 0.0000 13099.5742 -208597.1205 114.4018 -221696.6948 -208558.1348 113.9649 -75.2222 -35.8256 529499.6640 18.5186 18.6199 PRESSURE: 34960 -127.405 81.2737 -18.2299 35.777 42.9181 -148.298 13.1782 21.6602 -119.455 GPRESSURE: 34960 -112.741 127.638 -33.4711 20.3224 67.5176 -173.195 5.95156 52.3995 -39.505 PRESSAVG: 34960 -107.037 56.7926 -25.4186 -13.13 78.959 -68.7913 -30.8392 63.9633 47.9358 GPRESSAVG: 34960 -109.743 66.775 -27.5468 -16.0829 74.7563 -69.6973 -29.4509 60.8073 53.5061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34960 CPU: 104.144, 0.00285126/step Wall: 104.144, 0.00285126/step, 0.000348488 hours remaining, 204.785156 MB of memory in use. ENERGY: 34960 401.8207 1221.7216 1804.8077 64.6169 -255019.0231 29832.2899 83.6522 0.0000 13017.0001 -208593.1139 113.6807 -221610.1140 -208555.4198 113.9498 -67.9806 -28.2429 529544.3858 6.6194 6.1731 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35000 138.257 29.4663 -26.2421 19.8545 -123.226 44.0112 27.3684 170.099 -24.0085 GPRESSURE: 35000 167.217 66.8899 -4.44497 20.4735 -54.3357 71.1902 -5.55993 118.391 -1.42612 PRESSAVG: 35000 39.1431 76.0573 -111.343 41.9109 -54.5721 -52.5239 -62.3826 106.523 -73.4404 GPRESSAVG: 35000 40.3897 72.3546 -106.316 43.5149 -55.5885 -49.5099 -61.453 105.097 -72.4525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35000 CPU: 104.282, 0.00343964/step Wall: 104.282, 0.00343963/step, 0.000382182 hours remaining, 204.785156 MB of memory in use. ENERGY: 35000 404.1907 1203.4887 1808.3405 59.8715 -255193.4868 30043.3778 83.0507 0.0000 13043.1292 -208548.0378 113.9089 -221591.1670 -208508.0168 114.0485 -2.9925 37.1518 529254.2254 -29.6232 -29.2171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 PRESSURE: 35040 -5.1489 -3.79506 25.1312 20.2095 -111.615 -46.4694 11.4921 -12.3311 -41.0346 GPRESSURE: 35040 55.6959 -64.3515 38.0603 68.5306 -95.4179 -67.6689 56.9508 -19.3729 10.3602 PRESSAVG: 35040 23.2642 23.8526 30.8773 34.3742 -29.0542 -8.34393 47.1068 72.4843 4.89397 GPRESSAVG: 35040 22.5482 25.761 27.7433 35.5464 -23.487 -4.93016 47.2613 70.2792 -0.813692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35040 CPU: 104.4, 0.00294586/step Wall: 104.4, 0.00294586/step, 0.000294586 hours remaining, 204.785156 MB of memory in use. ENERGY: 35040 402.2160 1197.0173 1790.8764 60.9170 -255155.0843 29995.0609 82.4211 0.0000 13065.6048 -208560.9707 114.1052 -221626.5755 -208516.9981 114.0214 -52.5993 -9.7873 529645.6647 -0.2987 -0.5842 PRESSURE: 35080 -51.6713 3.20198 -25.726 65.0317 -157.562 79.5439 -41.6389 88.1085 52.7199 GPRESSURE: 35080 -1.98932 11.1398 1.45079 28.9946 -128.805 97.9526 -48.3118 72.8075 97.4688 PRESSAVG: 35080 86.6653 53.2547 -69.7379 96.9658 -79.0451 78.7047 -90.1603 92.5557 3.26386 GPRESSAVG: 35080 87.4567 47.6294 -71.4513 93.3909 -83.3945 83.5696 -91.2534 91.3861 5.94556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35080 CPU: 104.514, 0.00285432/step Wall: 104.514, 0.00285432/step, 0.000253717 hours remaining, 204.785156 MB of memory in use. ENERGY: 35080 427.3593 1220.5250 1813.5234 67.2076 -255296.1936 30041.1197 88.2430 0.0000 13055.4455 -208582.7701 114.0165 -221638.2157 -208542.5502 114.1555 -52.1712 -11.1084 529586.2647 3.6280 3.3359 PRESSURE: 35120 182.031 19.9991 7.98164 73.6612 -58.4768 27.1477 0.112965 31.073 -62.1341 GPRESSURE: 35120 219.617 73.1271 -68.0785 4.13808 -22.5931 -14.2027 105.996 58.0597 -17.0525 PRESSAVG: 35120 124.011 -0.438715 -19.5844 63.5403 -115.066 -14.1632 -30.6426 -7.94241 -3.4363 GPRESSAVG: 35120 122.936 0.3704 -22.3303 63.8964 -113.006 -24.1756 -29.5524 1.13578 -4.95974 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35120 CPU: 104.628, 0.0028555/step Wall: 104.628, 0.0028555/step, 0.000222094 hours remaining, 204.785156 MB of memory in use. ENERGY: 35120 408.9510 1240.2027 1811.9381 57.0035 -255271.6142 30056.6046 89.2016 0.0000 13026.3625 -208581.3502 113.7625 -221607.7127 -208539.9824 113.9923 20.4734 59.9906 529406.4761 1.8365 1.6569 PRESSURE: 35160 -10.7756 -62.6097 -13.9937 -16.5924 -213.804 -33.6336 -51.516 -23.8256 -160.829 GPRESSURE: 35160 35.9351 -9.6015 68.5737 -60.8391 -202.823 -10.2768 -45.5068 -11.71 -90.9263 PRESSAVG: 35160 96.5712 13.7085 -10.1852 65.4525 -86.8681 15.9146 -34.3311 32.4766 -12.2377 GPRESSAVG: 35160 98.3618 15.934 -8.91749 62.0718 -86.4638 20.3473 -35.2105 35.6254 -13.5227 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35160 CPU: 104.742, 0.00284861/step Wall: 104.742, 0.00284861/step, 0.000189907 hours remaining, 204.785156 MB of memory in use. ENERGY: 35160 425.3314 1185.3308 1813.1701 69.5174 -255027.6745 29848.6644 80.6432 0.0000 13048.1044 -208556.9128 113.9523 -221605.0171 -208514.7954 114.0902 -128.4696 -85.9382 529405.5230 -0.8449 -0.5415 PRESSURE: 35200 4.98875 19.8063 -60.3679 6.39178 132.904 -18.6506 -110.937 -31.4204 30.7553 GPRESSURE: 35200 51.5802 51.367 -45.2721 -13.8953 180.933 18.9847 -58.3233 -6.02482 61.6034 PRESSAVG: 35200 -12.4983 17.3434 -30.8687 33.9801 8.45511 19.2852 -70.1558 4.37273 16.7352 GPRESSAVG: 35200 -10.9639 13.6888 -32.6382 38.6446 5.2039 18.0676 -67.0626 -1.48126 19.1178 TIMING: 35200 CPU: 104.857, 0.00286538/step Wall: 104.857, 0.00286538/step, 0.000159188 hours remaining, 204.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35200 428.8184 1204.7348 1803.5358 58.4212 -255363.9128 30202.6849 79.0694 0.0000 13051.9278 -208534.7205 113.9857 -221586.6483 -208493.3117 114.2923 56.2160 98.0389 528927.6188 4.2307 4.4526 PRESSURE: 35240 -6.69078 5.86158 77.1323 -82.6245 15.4859 -50.6528 22.1532 25.4999 -147.1 GPRESSURE: 35240 54.324 25.1601 93.4411 -10.9742 34.4457 -19.2133 12.5641 49.0273 -103.459 PRESSAVG: 35240 37.987 4.28299 2.37655 -48.5484 3.79794 -37.5966 -52.8138 -2.99101 -40.2548 GPRESSAVG: 35240 39.3456 -0.155099 10.0766 -48.4524 9.64442 -32.7332 -59.7869 -1.68359 -47.8031 TIMING: 35240 CPU: 104.971, 0.00286142/step Wall: 104.971, 0.00286142/step, 0.000127174 hours remaining, 204.785156 MB of memory in use. ENERGY: 35240 396.9709 1220.3222 1804.8579 64.7117 -255196.5726 29971.7040 77.0032 0.0000 13140.1987 -208520.8040 114.7566 -221661.0026 -208479.7495 114.3526 -46.1017 -4.8965 529363.8724 0.5100 0.3956 PRESSURE: 35280 -222.296 93.3206 -2.10009 13.5598 -28.1888 -188.62 -65.8398 -53.0878 -212.715 GPRESSURE: 35280 -215.953 51.3908 27.5948 15.3889 21.7337 -202.754 -81.5754 -90.6452 -151.379 PRESSAVG: 35280 -48.5516 69.5627 88.6676 -18.0909 33.7546 -140.014 33.6247 -30.2735 20.5407 GPRESSAVG: 35280 -48.4242 76.6639 92.6493 -12.6957 32.1903 -147.239 34.8541 -29.4521 21.4469 TIMING: 35280 CPU: 105.087, 0.0028962/step Wall: 105.087, 0.0028962/step, 9.65401e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 35280 397.4526 1201.3261 1811.4382 64.1812 -254886.7701 29749.8368 84.2134 0.0000 13083.1084 -208495.2133 114.2580 -221578.3218 -208452.5340 114.1366 -154.3997 -115.1996 529843.1191 1.9146 1.7377 PRESSURE: 35320 -14.2074 107.997 32.5115 57.3794 171.769 -131.966 -17.6766 10.558 150.33 GPRESSURE: 35320 44.3306 103.793 55.4148 65.8223 173.375 -125.952 -72.495 -17.2124 216.978 PRESSAVG: 35320 -70.5912 95.9693 30.8839 26.1719 92.1381 -144.709 -35.7804 6.76345 -15.8593 GPRESSAVG: 35320 -74.313 91.2778 26.4701 20.4535 91.5943 -145.146 -38.929 6.88796 -11.2526 TIMING: 35320 CPU: 105.203, 0.00289607/step Wall: 105.203, 0.00289607/step, 6.4357e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 35320 399.9371 1220.3411 1811.8309 57.4644 -255127.8476 30015.8852 90.7398 0.0000 13019.9934 -208511.6558 113.7068 -221531.6492 -208468.7379 114.1332 102.6305 144.8945 529254.0628 1.8959 2.0096 PRESSURE: 35360 66.7792 70.0151 -64.2141 66.6903 24.4021 -79.2877 -48.4011 -5.69891 -115.071 GPRESSURE: 35360 98.5258 134.504 -46.5354 23.1149 59.5816 -47.3136 -40.3398 -54.4148 -60.0321 PRESSAVG: 35360 -28.0599 29.9409 25.3991 9.15687 27.2566 -101.687 3.21096 7.32122 -19.349 GPRESSAVG: 35360 -25.1878 35.043 22.2643 4.77928 23.9429 -98.0962 2.30815 5.52715 -18.4129 TIMING: 35360 CPU: 105.318, 0.00287674/step Wall: 105.318, 0.00287674/step, 3.19638e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 35360 393.8322 1223.0527 1805.6482 61.8656 -255236.8655 30043.4103 86.2469 0.0000 13131.5169 -208491.2927 114.6808 -221622.8096 -208447.7934 114.2543 -7.9631 32.6918 529688.4457 -6.7174 -6.5526 PRESSURE: 35400 -300.666 33.2083 -80.7003 19.597 44.9335 -53.8019 -27.6644 -67.7062 -162.014 GPRESSURE: 35400 -282.666 9.49055 -110.697 12.4805 129.775 -82.264 0.318903 -55.7959 -131.68 PRESSAVG: 35400 -102.94 113.78 -91.1109 109.839 93.9133 -124.732 -52.5799 -98.453 -40.9431 GPRESSAVG: 35400 -102.642 111.704 -91.3756 112.037 96.1403 -130.54 -45.8675 -101.621 -42.9578 TIMING: 35400 CPU: 105.433, 0.00287458/step Wall: 105.433, 0.00287458/step, 0 hours remaining, 204.785156 MB of memory in use. ENERGY: 35400 403.4978 1233.7269 1815.0607 53.6605 -255177.7255 29963.6992 89.7574 0.0000 13160.2677 -208458.0554 114.9319 -221618.3231 -208412.7037 114.6291 -139.2491 -94.8569 529705.4205 -16.6567 -16.4865 TCL: Setting parameter langevintemp to 118 TCL: Setting parameter langevinpistontemp to 118 TCL: Running for 600 steps PRESSURE: 35400 -301.155 35.7006 -78.5685 22.0889 44.3679 -53.3999 -25.5324 -67.304 -159.284 GPRESSURE: 35400 -282.526 9.71307 -110.698 12.7027 130.132 -82.7535 0.318339 -56.2852 -131.373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 35400 403.4978 1233.7269 1815.0607 53.6605 -255177.7254 29963.6992 89.7574 0.0000 13159.8772 -208458.4457 114.9285 -221618.3229 -208417.0747 114.9285 -138.6903 -94.5887 529705.4205 -138.6903 -94.5887 PRESSURE: 35440 12.0444 128.287 39.3346 104.827 -63.5608 -56.9554 91.7543 -105.975 -281.863 GPRESSURE: 35440 41.1526 135.355 6.38574 82.1195 -5.67037 -52.804 126.421 -112.608 -240.577 PRESSAVG: 35440 81.0125 92.7724 -29.1492 70.321 -34.7544 49.8069 27.3148 18.4687 -85.6741 GPRESSAVG: 35440 79.7092 97.3684 -27.0739 71.1461 -31.4044 56.6616 23.6162 18.425 -88.1739 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35440 CPU: 105.555, 0.00288574/step Wall: 105.555, 0.00288575/step, 0.000448894 hours remaining, 204.785156 MB of memory in use. ENERGY: 35440 403.3492 1218.0337 1808.2604 63.9807 -255047.0908 29853.1513 86.2073 0.0000 13185.8076 -208428.3005 115.1549 -221614.1081 -208385.8777 114.7521 -111.1264 -68.3650 529995.1920 -13.1387 -13.2897 PRESSURE: 35480 12.7108 -116.77 -51.4694 -130.465 -161.263 89.9056 -67.9437 10.7916 -113.625 GPRESSURE: 35480 50.6609 -124.671 -62.5838 -152.791 -139.8 61.5415 -22.4602 34.2875 -46.124 PRESSAVG: 35480 0.687576 26.1224 -38.1831 13.6294 12.4063 -21.6169 -8.48541 -100.633 -12.3101 GPRESSAVG: 35480 -0.00909259 22.8153 -36.7614 16.8627 9.52706 -27.1059 -2.70752 -94.6171 -8.80442 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35480 CPU: 105.67, 0.00287773/step Wall: 105.67, 0.00287773/step, 0.000415672 hours remaining, 204.785156 MB of memory in use. ENERGY: 35480 410.1848 1209.1624 1811.9720 60.0683 -255039.1937 29952.0198 84.9475 0.0000 13103.4407 -208407.3982 114.4356 -221510.8389 -208364.0158 114.5722 -87.3923 -45.0878 529488.5623 0.2613 0.2379 PRESSURE: 35520 18.2746 169.825 33.0062 135.228 -239.207 54.0504 -45.5781 13.248 -147.714 GPRESSURE: 35520 44.4023 155.103 17.6719 80.6135 -185.449 15.884 -60.1843 18.2504 -107.701 PRESSAVG: 35520 -51.7646 5.95431 -20.7941 -16.3889 4.85793 107.972 -74.2395 51.2654 18.2412 GPRESSAVG: 35520 -54.1673 7.46084 -24.1074 -17.6677 7.32447 110.707 -71.0723 47.7703 17.591 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35520 CPU: 105.786, 0.00288446/step Wall: 105.786, 0.00288446/step, 0.000384595 hours remaining, 204.785156 MB of memory in use. ENERGY: 35520 420.7839 1194.4964 1821.7998 61.0451 -254965.0635 29815.9661 86.2519 0.0000 13179.9094 -208384.8110 115.1034 -221564.7204 -208341.0743 115.1881 -122.8820 -82.9159 529320.6136 -9.5551 -9.7506 PRESSURE: 35560 -82.8304 47.47 61.9713 -12.1721 -34.4746 43.337 -27.1578 60.9407 111.242 GPRESSURE: 35560 -18.0105 36.5218 62.54 49.1625 -8.30172 89.2272 23.2785 -20.8339 153.175 PRESSAVG: 35560 27.1479 55.8907 83.1097 6.6917 -18.2364 -20.1807 -11.1711 -27.7237 -25.8071 GPRESSAVG: 35560 27.4468 56.6238 83.9467 8.93573 -18.9798 -20.9849 -17.8078 -29.7569 -24.5547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35560 CPU: 105.903, 0.0029291/step Wall: 105.903, 0.0029291/step, 0.000358001 hours remaining, 204.785156 MB of memory in use. ENERGY: 35560 413.9888 1221.1776 1799.3864 72.1720 -254804.1948 29784.6121 88.7196 0.0000 13061.2901 -208362.8483 114.0675 -221424.1384 -208318.4110 114.5834 -2.0211 42.2876 528744.5934 -5.6319 -5.3626 PRESSURE: 35600 -25.0292 142.372 2.97602 90.1346 5.26938 -151.226 -16.3457 -94.7754 -118.138 GPRESSURE: 35600 -15.6202 90.3099 18.1951 55.393 19.2441 -170.244 -21.6472 -81.0544 -17.4956 PRESSAVG: 35600 -63.114 35.8687 -15.2895 -14.7622 8.12662 -59.6938 -63.5052 -9.05534 52.7012 GPRESSAVG: 35600 -62.1429 33.7966 -16.3108 -22.6773 6.5806 -62.9406 -61.7153 -5.18122 52.9105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35600 CPU: 106.018, 0.00287655/step Wall: 106.018, 0.00287655/step, 0.000319616 hours remaining, 204.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35600 392.4660 1228.1245 1812.9335 64.6570 -254896.7127 29783.9966 81.3896 0.0000 13166.9817 -208366.1639 114.9905 -221533.1456 -208325.5433 114.7440 -45.9659 -4.6239 528713.2159 -0.7621 -0.8839 PRESSURE: 35640 110.269 49.5754 85.9504 -11.6873 40.209 -14.4844 98.9304 -13.3825 -14.0978 GPRESSURE: 35640 162.801 51.486 143.216 46.9609 91.423 25.5952 89.135 -25.1867 5.43526 PRESSAVG: 35640 29.5764 -11.1333 20.6031 -73.0974 -31.4483 -59.633 19.5324 -34.1471 65.309 GPRESSAVG: 35640 29.0135 -9.22328 20.8539 -67.215 -29.2807 -60.0522 22.2232 -38.5889 63.9781 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35640 CPU: 106.133, 0.00288752/step Wall: 106.133, 0.00288752/step, 0.000288752 hours remaining, 204.785156 MB of memory in use. ENERGY: 35640 406.8710 1235.0492 1816.5993 73.8013 -255190.6621 30062.8279 81.2214 0.0000 13167.6623 -208346.6296 114.9965 -221514.2919 -208305.3340 115.1980 45.4601 86.5531 528631.7905 21.1457 21.2370 PRESSURE: 35680 -183.678 42.9822 -60.8587 -0.00647505 -31.2379 -107.42 2.35356 -138.636 -188.043 GPRESSURE: 35680 -120.722 51.1716 -53.4387 4.33652 -47.3631 -48.4733 -36.0827 -176.678 -121.655 PRESSAVG: 35680 65.765 132.999 -0.657328 76.8088 8.70733 -69.9356 33.9242 -83.8996 -70.0106 GPRESSAVG: 35680 64.2681 126.302 -7.75518 78.4745 9.42788 -61.1346 34.9823 -81.5529 -69.0454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35680 CPU: 106.25, 0.00290405/step Wall: 106.25, 0.00290405/step, 0.000258138 hours remaining, 204.785156 MB of memory in use. ENERGY: 35680 420.2538 1228.2836 1806.1081 59.3463 -254971.5710 29814.1141 81.0259 0.0000 13224.7536 -208337.6857 115.4951 -221562.4392 -208297.4110 115.0084 -134.3199 -96.5798 529412.8372 1.4872 1.5502 PRESSURE: 35720 -36.102 18.6553 -20.0832 -8.51206 -152.196 -84.8602 74.4851 -66.5278 -113.413 GPRESSURE: 35720 33.0974 20.4627 -49.8949 18.5152 -122.704 -126.903 58.7825 -87.762 -84.8401 PRESSAVG: 35720 -18.9291 50.3338 -80.6156 21.1894 3.97836 -70.1771 11.234 -73.0063 -0.728919 GPRESSAVG: 35720 -17.4351 52.1247 -71.0927 25.2107 0.42644 -76.2276 2.05955 -76.2002 1.72001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35720 CPU: 106.366, 0.00290971/step Wall: 106.366, 0.00290971/step, 0.000226311 hours remaining, 204.785156 MB of memory in use. ENERGY: 35720 412.3690 1241.6032 1808.8849 63.4987 -254944.1999 29833.7025 87.9480 0.0000 13177.9160 -208318.2775 115.0860 -221496.1936 -208276.6997 115.5599 -100.5704 -58.1488 529734.2619 -5.2265 -5.0962 PRESSURE: 35760 -36.1825 98.2095 -20.1121 50.1442 65.351 -18.1099 83.9486 42.8656 36.6445 GPRESSURE: 35760 -2.55663 111.234 21.8236 -15.0623 101.359 -34.1906 132.429 81.9543 89.7496 PRESSAVG: 35760 39.2007 75.4168 -137.33 39.6355 -12.728 -23.7643 -37.3423 12.9678 18.8762 GPRESSAVG: 35760 40.1353 70.6523 -139.658 34.628 -7.93751 -25.0645 -33.6104 14.5127 13.7756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35760 CPU: 106.481, 0.00287865/step Wall: 106.481, 0.00287865/step, 0.00019191 hours remaining, 204.785156 MB of memory in use. ENERGY: 35760 397.8340 1222.6649 1812.3224 58.1893 -255013.7811 29968.3373 87.3795 0.0000 13168.3249 -208298.7289 115.0023 -221467.0538 -208257.6106 115.1015 21.9376 62.8508 529676.2677 15.1163 15.3244 PRESSURE: 35800 17.414 59.7873 -31.3895 -8.29639 83.0172 -140.714 55.1731 -106.946 7.64818 GPRESSURE: 35800 23.4571 98.6144 -65.2461 -34.807 146.987 -90.3994 74.6122 -96.2836 63.1521 PRESSAVG: 35800 -46.1116 138.355 -77.9579 81.0435 -23.1911 -59.7114 10.2837 -7.44523 -42.1127 GPRESSAVG: 35800 -49.0695 144.837 -77.9462 75.2344 -23.5869 -62.6819 12.1721 -4.63008 -39.3876 TIMING: 35800 CPU: 106.595, 0.00284953/step Wall: 106.595, 0.00284953/step, 0.000158307 hours remaining, 204.785156 MB of memory in use. ENERGY: 35800 419.0280 1208.0927 1803.3207 52.0951 -255253.2234 30149.6302 86.3355 0.0000 13199.6229 -208335.0983 115.2756 -221534.7212 -208292.8115 115.2320 36.0265 77.8654 529638.7732 -37.1385 -37.3480 PRESSURE: 35840 26.9982 99.1722 -59.5259 9.60168 65.0398 80.8838 -51.1028 119.546 37.9628 GPRESSURE: 35840 82.9826 73.505 -123.569 10.8523 91.1159 67.9045 33.0334 106.805 77.6222 PRESSAVG: 35840 40.2456 74.23 -3.18609 -6.93831 39.2859 38.8578 45.4227 71.6836 -46.0293 GPRESSAVG: 35840 40.574 78.0046 0.43196 -5.04836 36.0258 45.9701 45.1986 70.056 -42.9835 TIMING: 35840 CPU: 106.709, 0.00284153/step Wall: 106.709, 0.00284152/step, 0.00012629 hours remaining, 204.785156 MB of memory in use. ENERGY: 35840 400.3635 1229.2382 1814.0791 60.0327 -255165.9249 30028.0435 80.7152 0.0000 13238.9295 -208314.5231 115.6189 -221553.4527 -208271.4565 115.3333 43.3336 83.9069 529588.7361 11.1674 11.2054 PRESSURE: 35880 -99.8072 -31.9719 -87.6811 -70.0348 -30.4786 -74.5163 -141.461 8.49303 163.51 GPRESSURE: 35880 -74.0125 -10.8846 -78.9091 -111.313 40.0224 -59.0039 -154.483 -11.9456 196.352 PRESSAVG: 35880 -63.1074 70.5162 -20.5679 8.32523 12.789 -31.8726 -53.0775 20.2042 99.7474 GPRESSAVG: 35880 -60.6905 62.8602 -20.0439 12.0154 12.031 -32.6883 -58.0132 23.9443 98.2695 TIMING: 35880 CPU: 106.823, 0.00284284/step Wall: 106.823, 0.00284284/step, 9.47614e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 35880 392.2811 1242.4974 1812.2436 62.9147 -254890.6168 29815.3240 77.8442 0.0000 13154.0158 -208333.4959 114.8773 -221487.5117 -208290.3632 115.1127 11.0747 54.1208 529832.2292 16.4763 16.5367 PRESSURE: 35920 -340.669 62.3262 -11.9367 68.2526 -195.708 -112.783 -67.2402 -16.5818 -230.044 GPRESSURE: 35920 -293.082 110.062 -44.3187 43.714 -177.036 -88.9611 -27.2901 -25.9037 -165.151 PRESSAVG: 35920 -82.2654 42.5832 -56.546 27.0643 -34.1569 -83.004 -111.302 18.8544 63.7147 GPRESSAVG: 35920 -81.6433 47.0131 -61.8775 26.4877 -32.2901 -76.124 -105.153 13.1516 62.0236 TIMING: 35920 CPU: 106.937, 0.00285318/step Wall: 106.937, 0.00285318/step, 6.34039e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 35920 418.1467 1230.4314 1792.8376 63.1002 -254730.9447 29583.0659 90.0497 0.0000 13208.5923 -208344.7210 115.3539 -221553.3133 -208301.8017 115.1769 -255.4738 -211.7565 530121.7846 -17.5692 -17.3033 PRESSURE: 35960 -205.453 -67.9414 125.33 -10.1094 -64.3901 -66.1842 97.5936 -48.6911 22.1846 GPRESSURE: 35960 -156.944 -73.4619 116.425 -33.332 -9.26285 -60.1888 110.682 -24.771 39.9192 PRESSAVG: 35960 -58.6791 -0.547377 79.8162 25.8632 41.9166 -45.0421 35.8823 6.06196 35.9695 GPRESSAVG: 35960 -61.141 -0.801371 77.6497 25.5877 46.6611 -53.724 38.0808 10.9159 33.8686 TIMING: 35960 CPU: 107.052, 0.00287302/step Wall: 107.052, 0.00287302/step, 3.19225e-05 hours remaining, 204.785156 MB of memory in use. ENERGY: 35960 402.5881 1260.7876 1820.7616 57.1976 -254963.2184 29820.7469 87.2095 0.0000 13176.3837 -208337.5433 115.0726 -221513.9270 -208293.7964 115.4859 -82.5527 -42.0959 529618.3331 6.4023 6.4629 PRESSURE: 36000 111.331 -122.626 -86.7522 -59.3756 -45.3182 56.5429 -70.6604 56.5814 26.0407 GPRESSURE: 36000 148.415 -116.151 -51.4845 -76.7027 -1.46572 47.6768 -62.051 72.0188 70.2381 PRESSAVG: 36000 -66.962 -120.722 -63.7665 -50.2417 -13.1339 -21.884 -69.7996 -16.3735 90.6474 GPRESSAVG: 36000 -62.5909 -120.917 -57.8699 -52.8498 -18.7553 -23.3475 -76.5295 -18.2845 92.0597 TIMING: 36000 CPU: 107.168, 0.0029124/step Wall: 107.168, 0.0029124/step, 0 hours remaining, 204.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 391.7172 1235.6596 1800.4196 59.8837 -254988.8365 29870.2394 81.3590 0.0000 13235.6081 -208313.9499 115.5899 -221549.5580 -208267.1343 115.4826 30.6843 72.3959 529168.9688 3.5172 3.5712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 119 TCL: Setting parameter langevinpistontemp to 119 TCL: Running for 600 steps PRESSURE: 36000 111.157 -121.683 -86.8416 -58.4333 -42.2082 56.0762 -70.75 56.1147 25.76 GPRESSURE: 36000 148.565 -116.174 -51.5784 -76.7255 -1.11277 47.7146 -62.145 72.0566 70.4956 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 391.7172 1235.6596 1800.4196 59.8837 -254988.8370 29870.2394 81.3590 0.0000 13235.2099 -208314.3486 115.5864 -221549.5585 -208271.3831 115.5864 31.5698 72.6492 529168.9688 31.5698 72.6492 PRESSURE: 36040 -155.488 -95.5647 -54.3299 -59.6736 -273.049 -33.8476 -32.7248 -40.3205 6.76861 GPRESSURE: 36040 -106.579 -102.135 -31.7287 -18.1774 -197.387 8.19054 -65.7727 -86.6288 3.09962 PRESSAVG: 36040 32.8408 -40.1985 39.2761 12.8758 -85.6666 1.63638 58.015 3.87201 57.1805 GPRESSAVG: 36040 29.9804 -36.6002 38.9124 15.7765 -83.0148 4.94951 55.4611 1.52775 57.5638 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36040 CPU: 107.506, 0.00286989/step Wall: 107.506, 0.0028699/step, 0.000446428 hours remaining, 204.785156 MB of memory in use. ENERGY: 36040 399.1426 1232.0068 1814.3243 57.2985 -254811.7687 29664.3784 82.4763 0.0000 13251.7555 -208310.3863 115.7309 -221562.1418 -208263.5465 115.2396 -140.5895 -100.2888 529426.4401 1.4516 1.5098 PRESSURE: 36080 109.527 127.785 -10.5233 84.653 -7.64335 -32.5256 -15.8447 -73.0496 125.338 GPRESSURE: 36080 143.706 141.241 -46.8688 73.048 49.6008 8.98127 54.403 -50.9434 163.329 PRESSAVG: 36080 -3.44755 76.948 -0.555742 74.6619 -66.8461 -27.1406 1.84869 -52.5063 117.273 GPRESSAVG: 36080 -0.67969 76.4568 -4.16729 73.3633 -66.9661 -28.1004 7.16088 -47.6297 115.33 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36080 CPU: 107.62, 0.00285541/step Wall: 107.62, 0.00285541/step, 0.000412448 hours remaining, 204.785156 MB of memory in use. ENERGY: 36080 411.3898 1234.1013 1820.2088 66.6771 -255217.3816 30129.1889 82.5664 0.0000 13198.5465 -208274.7028 115.2662 -221473.2494 -208234.3554 115.4792 75.7406 118.8784 529015.1437 15.6596 15.8947 PRESSURE: 36120 -90.9385 79.4614 -49.0603 -17.6558 97.3688 136.042 -11.661 54.3389 -101.364 GPRESSURE: 36120 -41.2194 97.1783 -81.1231 -43.6607 139.71 110.473 22.6814 41.6015 -78.8623 PRESSAVG: 36120 14.675 133.97 -27.7537 62.8635 -5.7486 -13.7578 -19.2136 -71.8795 11.2317 GPRESSAVG: 36120 9.48532 135.086 -25.2608 61.8505 -6.51993 -15.3168 -23.8149 -78.6434 16.9099 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36120 CPU: 107.735, 0.00287892/step Wall: 107.735, 0.00287892/step, 0.000383856 hours remaining, 204.785156 MB of memory in use. ENERGY: 36120 388.4865 1238.7577 1811.4288 62.3436 -255098.5027 29993.9052 85.5443 0.0000 13260.5018 -208257.5348 115.8073 -221518.0366 -208212.7580 115.5801 -31.6444 6.5428 529252.8903 6.7194 6.6251 PRESSURE: 36160 -26.3371 243.468 -15.6179 139.815 151.951 -78.7151 40.3393 -182.018 86.3262 GPRESSURE: 36160 6.10838 229.577 -20.5905 131.296 180.483 -80.9753 86.9543 -149.919 147.743 PRESSAVG: 36160 -58.3015 107.652 -19.2635 -2.01859 102.238 53.8496 34.687 -46.6886 -40.699 GPRESSAVG: 36160 -52.1785 102.66 -20.9463 9.06325 99.4611 51.5855 33.483 -40.1977 -43.3593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36160 CPU: 107.85, 0.00287813/step Wall: 107.85, 0.00287813/step, 0.000351771 hours remaining, 204.785156 MB of memory in use. ENERGY: 36160 399.9274 1252.2994 1821.8249 59.6610 -255058.4649 29973.2238 88.1587 0.0000 13201.7374 -208261.6324 115.2941 -221463.3698 -208217.8179 115.4551 70.6468 111.4447 529317.4047 1.0793 1.3078 PRESSURE: 36200 -178.471 83.7335 53.6205 -7.70027 -36.8284 183.049 86.4634 146.01 -103.424 GPRESSURE: 36200 -144.114 61.6866 68.8666 25.7014 24.6377 191.972 99.4225 155.593 -83.4678 PRESSAVG: 36200 -62.0263 185.177 5.9175 85.0025 0.5793 75.7716 46.67 5.37495 68.9448 GPRESSAVG: 36200 -67.9269 179.128 6.99086 83.1505 3.27434 79.9908 50.9769 5.90978 70.8276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36200 CPU: 107.965, 0.00287749/step Wall: 107.965, 0.00287749/step, 0.000319721 hours remaining, 204.785156 MB of memory in use. ENERGY: 36200 427.1677 1222.8576 1816.2258 64.6161 -254959.7239 29846.0768 89.8599 0.0000 13264.5292 -208228.3908 115.8424 -221492.9201 -208186.3806 115.6995 -106.2412 -67.6482 529883.4923 2.4993 2.0583 LDB: ============= START OF LOAD BALANCING ============== 111.747 LDB: ============== END OF LOAD BALANCING =============== 111.748 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 111.749 PRESSURE: 36240 -137.806 80.5242 -58.7405 63.156 -141.129 49.0359 -66.1438 72.1605 59.113 GPRESSURE: 36240 -86.1259 78.7007 -87.6804 75.0939 -99.9319 77.4391 18.6865 60.9884 92.3042 PRESSAVG: 36240 -63.3425 103.628 -11.5674 50.6257 46.9922 59.9178 -2.24546 51.2501 -3.3886 GPRESSAVG: 36240 -58.6951 104.844 -14.594 50.6059 47.3095 59.4138 -6.12501 45.1336 -7.41605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36240 CPU: 108.081, 0.00290554/step Wall: 108.081, 0.00290554/step, 0.000290554 hours remaining, 205.941406 MB of memory in use. ENERGY: 36240 421.1199 1223.8527 1814.1923 64.8205 -254986.3857 29903.3035 86.0847 0.0000 13239.6243 -208233.3877 115.6249 -221473.0121 -208193.0975 115.6776 -73.2741 -31.2512 529523.5039 -6.5796 -6.2672 PRESSURE: 36280 -1.29219 -17.2112 -194.491 -56.2164 23.2262 53.3038 -185.889 156.636 -230.092 GPRESSURE: 36280 17.3248 -35.8708 -232.654 -57.4059 77.0416 12.3329 -144.33 137.066 -183.068 PRESSAVG: 36280 -13.0933 -38.2385 -75.7674 -58.5891 9.73141 -32.9644 -70.0931 35.2163 29.0692 GPRESSAVG: 36280 -14.9883 -27.3957 -76.0486 -68.6806 6.55383 -25.3733 -59.2739 31.4023 33.4171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36280 CPU: 108.196, 0.00286494/step Wall: 108.196, 0.00286494/step, 0.000254661 hours remaining, 205.941406 MB of memory in use. ENERGY: 36280 434.4376 1223.3278 1808.8173 66.0049 -254915.9990 29887.4395 86.3560 0.0000 13191.4149 -208218.2010 115.2039 -221409.6158 -208176.2714 115.9713 -69.3860 -29.5673 529648.9747 8.5691 8.3275 PRESSURE: 36320 -262.997 -26.0373 -58.9281 -31.7312 -106.169 -139.464 -87.5876 -4.83153 -262.674 GPRESSURE: 36320 -221.496 2.4927 -61.0302 2.31049 -95.6196 -172.723 -72.016 -28.5918 -186.065 PRESSAVG: 36320 -10.9818 5.38065 -43.6322 -16.9338 122.763 -78.6808 -59.5646 44.259 -72.9204 GPRESSAVG: 36320 -7.98259 -2.354 -38.71 -12.2173 123.798 -85.2006 -65.7708 49.3649 -76.902 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36320 CPU: 108.311, 0.00288059/step Wall: 108.311, 0.00288059/step, 0.000224046 hours remaining, 205.941406 MB of memory in use. ENERGY: 36320 424.7803 1205.3395 1807.6541 67.0994 -254691.2500 29677.1065 87.1795 0.0000 13195.0023 -208227.0885 115.2352 -221422.0908 -208184.8068 115.7664 -210.6134 -167.7268 529797.0330 12.9537 12.9712 LDB: ============= START OF LOAD BALANCING ============== 112.037 LDB: Largest compute 4827 load 0.028063 is 24.5% of average load 0.114325 LDB: Average compute 0.001694 is 1.5% of average load 0.114325 LDB: TIME 112.039 LOAD: AVG 0.114325 MAX 0.161054 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.941 MB LDB: TIME 112.04 LOAD: AVG 0.114325 MAX 0.161054 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.004 MB LDB: TIME 112.04 LOAD: AVG 0.114325 MAX 0.161054 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 112.041 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 112.046 PRESSURE: 36360 127.036 101.572 25.5303 164.541 136.242 -143.529 -5.94693 -88.0398 69.102 GPRESSURE: 36360 159.25 115.65 11.0191 158.956 141.851 -201.532 5.72855 -47.4077 144.999 PRESSAVG: 36360 42.8123 -16.545 -24.8443 9.68986 13.5118 -61.6196 -54.4237 35.6949 -10.9442 GPRESSAVG: 36360 41.0432 -12.0422 -33.1136 7.88678 11.131 -66.0545 -47.3457 38.6311 -6.79349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36360 CPU: 108.436, 0.00310859/step Wall: 108.436, 0.00310859/step, 0.000207239 hours remaining, 206.972656 MB of memory in use. ENERGY: 36360 421.9784 1234.9543 1817.9215 57.3468 -255176.3598 30056.5702 89.4693 0.0000 13308.0280 -208190.0914 116.2223 -221498.1194 -208148.9453 115.8334 110.7934 148.6999 528773.7662 15.1266 15.1269 PRESSURE: 36400 -224.62 -109.916 10.7468 -37.0717 -72.7058 -53.8595 -30.6289 -37.8402 -18.481 GPRESSURE: 36400 -144.593 -112.922 30.4481 -3.13453 -50.8993 4.16812 -3.86414 -125.318 5.68541 PRESSAVG: 36400 -5.64311 -10.8483 -14.1179 65.675 15.2717 -121.771 -49.3033 -85.2131 -39.1547 GPRESSAVG: 36400 -7.06742 -11.9378 -5.95171 68.1372 15.5798 -122.036 -56.894 -87.9185 -38.4515 TIMING: 36400 CPU: 108.548, 0.00282211/step Wall: 108.548, 0.00282211/step, 0.000156784 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36400 427.9781 1202.2692 1819.5749 61.0755 -254964.6214 29929.3537 84.1991 0.0000 13302.5035 -208137.6674 116.1741 -221440.1709 -208096.2531 116.1066 -105.2691 -63.2688 528948.3967 -9.8420 -9.9797 PRESSURE: 36440 -1.39356 64.3494 -24.2367 114.841 -135.28 1.49893 -2.5243 1.6242 -253.217 GPRESSURE: 36440 24.7059 62.19 39.9619 112.965 -90.0464 -10.544 8.56318 -14.5975 -202.334 PRESSAVG: 36440 -23.1373 -9.15921 31.4292 58.024 -37.9815 -30.0346 18.1847 -19.9424 1.53063 GPRESSAVG: 36440 -22.7177 -10.7569 27.2494 58.1573 -36.632 -23.4186 20.4489 -23.7454 0.0062592 TIMING: 36440 CPU: 108.663, 0.00286078/step Wall: 108.663, 0.00286078/step, 0.000127146 hours remaining, 206.972656 MB of memory in use. ENERGY: 36440 414.5182 1232.7541 1823.2156 62.7068 -254815.5605 29757.0677 80.0550 0.0000 13318.6354 -208126.6077 116.3150 -221445.2431 -208083.0993 116.1857 -129.9636 -89.2248 529591.1643 -19.8627 -19.7811 PRESSURE: 36480 -29.8428 -5.86725 12.331 -21.0489 -41.4909 18.8315 110.331 43.9966 -118.997 GPRESSURE: 36480 22.195 -56.1469 31.3651 76.1056 -2.75837 2.09323 91.2728 81.0193 -85.1589 PRESSAVG: 36480 67.0621 14.8291 -70.0206 24.8737 6.66205 -15.3789 2.50103 -7.9192 -21.5854 GPRESSAVG: 36480 68.5184 13.9605 -63.5144 27.9424 9.09068 -17.6911 3.67737 -3.5738 -25.1223 TIMING: 36480 CPU: 108.778, 0.00287343/step Wall: 108.778, 0.00287343/step, 9.57809e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 36480 397.9693 1229.3715 1810.7350 58.9442 -254701.3010 29715.9737 81.9520 0.0000 13261.9472 -208144.4081 115.8199 -221406.3553 -208103.8864 116.1735 -63.4435 -21.9074 529582.5090 17.3796 17.4956 PRESSURE: 36520 -66.4736 128.457 -158.486 60.1082 156.06 -102.569 -90.0621 -46.3764 18.5376 GPRESSURE: 36520 -43.3089 101.32 -235.388 115.714 216.3 -105.737 -17.9656 -12.801 56.3472 PRESSAVG: 36520 -68.875 114.562 -52.6251 70.6395 58.6103 -41.5895 38.5597 -12.6246 5.57947 GPRESSAVG: 36520 -73.6307 110.824 -54.7371 64.7168 60.3986 -44.9425 35.5988 -7.28624 7.44024 TIMING: 36520 CPU: 108.892, 0.00286266/step Wall: 108.892, 0.00286266/step, 6.36147e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 36520 404.4352 1254.0965 1821.9703 65.9465 -255077.5040 29942.3742 82.9368 0.0000 13387.7255 -208118.0191 116.9183 -221505.7446 -208076.0850 116.0886 36.0412 76.4460 528796.8178 -1.5618 -1.9306 PRESSURE: 36560 16.362 74.2869 80.0952 -2.30988 12.9861 -91.5256 119.901 36.4866 -5.19679 GPRESSURE: 36560 63.1668 99.8613 98.2113 2.19194 61.5444 -97.2222 87.7053 29.0969 17.8193 PRESSAVG: 36560 -93.5464 31.3108 -42.6744 -50.0192 132.686 -61.8165 6.52207 44.5602 -3.52858 GPRESSAVG: 36560 -89.9954 38.1215 -41.6183 -48.778 130.852 -65.7819 8.9798 48.3064 -5.3554 TIMING: 36560 CPU: 109.007, 0.00285789/step Wall: 109.007, 0.00285789/step, 3.17543e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 36560 395.5750 1230.5200 1818.5819 59.2279 -254908.9690 29889.9042 86.7674 0.0000 13258.8392 -208169.5534 115.7927 -221428.3926 -208127.8282 116.3124 8.0504 47.5102 529288.6958 11.8705 11.8339 PRESSURE: 36600 -124.701 131.715 -98.7278 79.8394 22.7944 -221.669 -40.4156 -127.141 -13.8381 GPRESSURE: 36600 -75.3179 162.285 -102.732 97.0343 58.918 -190.049 -63.6789 -121.978 22.3463 PRESSAVG: 36600 -86.7358 192.323 -35.7868 127.687 -7.37136 -143.896 16.2902 -24.8445 48.5083 GPRESSAVG: 36600 -87.5898 194.642 -37.3001 135.695 -9.29791 -139.307 13.5625 -29.5334 52.9817 TIMING: 36600 CPU: 109.122, 0.00287436/step Wall: 109.122, 0.00287437/step, 0 hours remaining, 206.972656 MB of memory in use. ENERGY: 36600 413.9253 1229.8473 1823.5534 67.2260 -255066.7497 29938.3427 84.4300 0.0000 13387.2362 -208122.1887 116.9141 -221509.4249 -208076.1529 116.3298 -38.5816 1.9822 529226.7495 -15.1996 -14.6353 TCL: Setting parameter langevintemp to 120 TCL: Setting parameter langevinpistontemp to 120 TCL: Running for 600 steps PRESSURE: 36600 -124.293 132.783 -97.9739 80.9079 26.1525 -222.364 -39.6615 -127.837 -15.1665 GPRESSURE: 36600 -74.7493 162.361 -102.764 97.1104 59.3032 -190.178 -63.7106 -122.107 22.1035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 36600 413.9253 1229.8473 1823.5534 67.2260 -255066.7504 29938.3427 84.4300 0.0000 13386.8358 -208122.5898 116.9106 -221509.4257 -208079.9147 116.9106 -37.7691 2.2191 529226.7495 -37.7691 2.2191 PRESSURE: 36640 -317.355 -0.343355 16.2164 9.41109 -7.78534 -15.7536 5.12108 47.3738 -238.799 GPRESSURE: 36640 -280.259 -3.43125 7.56271 -0.0222457 69.0266 -20.7095 54.2187 40.3179 -231.531 PRESSAVG: 36640 -42.6596 54.6719 -57.235 35.9537 56.1235 -91.1178 -29.3728 -4.23583 -38.0079 GPRESSAVG: 36640 -39.2117 52.0685 -61.9596 24.4782 53.0273 -91.966 -27.5191 -8.06166 -38.2717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36640 CPU: 109.242, 0.00284365/step Wall: 109.242, 0.00284365/step, 0.000442345 hours remaining, 206.972656 MB of memory in use. ENERGY: 36640 394.0532 1224.1955 1796.3160 65.2986 -254567.9849 29635.9601 82.1441 0.0000 13250.7589 -208119.2585 115.7222 -221370.0173 -208074.7647 116.2853 -187.9797 -147.5877 530058.2563 -8.1813 -8.1521 PRESSURE: 36680 -285.675 22.3962 12.4593 52.6946 -152.807 -44.5456 -52.1277 -0.180007 82.4696 GPRESSURE: 36680 -243.366 44.9183 -15.3364 14.915 -110.093 -54.4024 -53.8146 15.6371 124.618 PRESSAVG: 36680 -73.5312 -10.2922 55.0307 11.9385 33.2877 -73.9206 15.7286 -29.4668 132.259 GPRESSAVG: 36680 -75.7564 -11.9954 58.2684 15.7572 38.1844 -72.3701 15.8791 -24.4143 129.851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36680 CPU: 109.357, 0.00286738/step Wall: 109.357, 0.00286738/step, 0.000414177 hours remaining, 206.972656 MB of memory in use. ENERGY: 36680 416.0774 1244.1353 1807.7243 58.7298 -254725.6783 29739.5527 84.7859 0.0000 13293.0327 -208081.6402 116.0914 -221374.6729 -208040.2595 116.3365 -118.6709 -76.2804 529819.0563 30.6719 30.7595 PRESSURE: 36720 -178.68 44.5324 87.8469 63.988 -96.1239 -6.00102 -4.46003 52.4961 -175.27 GPRESSURE: 36720 -141.489 52.0594 91.5579 74.8757 -44.3052 8.13142 6.44315 -2.1926 -141.655 PRESSAVG: 36720 -48.1571 32.4531 14.2638 54.8274 -48.0482 -47.3305 -68.1274 0.917605 66.9679 GPRESSAVG: 36720 -45.9354 36.3461 16.5769 54.5008 -47.6285 -46.5236 -71.1462 -4.66067 63.5849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36720 CPU: 109.473, 0.00290741/step Wall: 109.473, 0.00290741/step, 0.000387655 hours remaining, 206.972656 MB of memory in use. ENERGY: 36720 422.8484 1243.7864 1803.3213 62.8895 -254855.5748 29832.8627 86.2972 0.0000 13312.8347 -208090.7347 116.2643 -221403.5694 -208046.7303 116.3102 -150.0247 -109.1499 529376.4216 -9.7458 -9.9930 PRESSURE: 36760 123.973 64.5075 4.40109 68.1462 145.303 -33.5825 -1.39781 19.6181 216.028 GPRESSURE: 36760 159.175 24.2295 2.993 38.4951 161.496 -29.9122 5.91941 34.3014 273.629 PRESSAVG: 36760 13.9279 60.1245 21.5819 74.3157 21.2367 30.9407 -34.235 83.7597 37.8851 GPRESSAVG: 36760 12.0236 64.2941 18.4849 73.2778 18.4961 27.5936 -31.1383 79.5655 41.4726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36760 CPU: 109.587, 0.00284193/step Wall: 109.587, 0.00284193/step, 0.000347347 hours remaining, 206.972656 MB of memory in use. ENERGY: 36760 401.7839 1219.6958 1827.9909 60.4295 -255043.2958 30058.2752 88.0865 0.0000 13315.5528 -208071.4812 116.2880 -221387.0340 -208031.1556 116.4866 161.7680 198.1001 529152.1493 24.3499 23.9975 PRESSURE: 36800 -7.41183 71.9008 -45.9257 39.7181 -156.924 -42.4542 6.12728 -19.1359 -123.389 GPRESSURE: 36800 38.6831 98.263 -11.111 70.9338 -124.171 -95.2326 28.4732 -44.3879 -72.0524 PRESSAVG: 36800 -2.72696 74.9023 -1.27259 62.1985 3.22242 1.15888 30.2057 31.1659 -52.4627 GPRESSAVG: 36800 -2.00013 72.5321 4.09832 63.8261 6.15666 -1.01447 28.6149 34.9331 -55.6216 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36800 CPU: 109.703, 0.00289526/step Wall: 109.703, 0.00289526/step, 0.000321695 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36800 405.8432 1229.0370 1805.4319 62.0699 -254744.6473 29795.4233 85.5708 0.0000 13316.6301 -208044.6411 116.2974 -221361.2712 -208000.8123 116.5826 -95.9082 -52.5133 529491.5366 -17.3224 -17.1550 PRESSURE: 36840 -286.815 14.6203 -107.481 9.045 94.541 -26.6355 -28.9336 8.65764 -277.965 GPRESSURE: 36840 -266.087 49.1591 -116.818 -6.22586 107.617 -13.9986 7.37546 39.3803 -183.05 PRESSAVG: 36840 -27.4796 40.0225 -22.9162 18.3929 16.7848 7.00122 40.4839 37.8653 32.377 GPRESSAVG: 36840 -28.8479 36.8508 -29.6918 19.9279 13.4844 5.63942 42.4133 43.016 37.1299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36840 CPU: 109.816, 0.00284779/step Wall: 109.816, 0.00284779/step, 0.000284779 hours remaining, 206.972656 MB of memory in use. ENERGY: 36840 430.6245 1237.4255 1822.3992 61.5473 -254566.9524 29649.7530 84.9440 0.0000 13285.9104 -207994.3485 116.0292 -221280.2589 -207951.1653 116.8189 -156.7462 -113.8399 529599.2232 7.2274 7.2555 PRESSURE: 36880 -157.954 200.011 -81.0711 183.192 -259.36 27.9103 3.71345 75.7812 -74.0098 GPRESSURE: 36880 -130.469 236.702 -78.6609 130.187 -180.417 41.6695 27.4779 110.801 -43.8513 PRESSAVG: 36880 -41.3181 88.7282 -57.1225 79.4956 92.606 8.87125 24.6658 42.6511 -23.2423 GPRESSAVG: 36880 -43.7504 93.3366 -51.982 73.1345 92.7946 7.65064 24.2172 44.4042 -20.5441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36880 CPU: 109.931, 0.00285614/step Wall: 109.931, 0.00285613/step, 0.000253879 hours remaining, 206.972656 MB of memory in use. ENERGY: 36880 415.4998 1249.7768 1824.3701 57.1162 -254677.1445 29696.4510 85.3141 0.0000 13377.4761 -207971.1405 116.8288 -221348.6166 -207929.0545 116.9970 -163.7744 -118.2458 529309.4051 9.3486 9.5000 PRESSURE: 36920 200.439 86.5098 -12.4894 33.2748 -22.3647 -15.8383 57.255 93.563 147.931 GPRESSURE: 36920 228.087 94.135 43.1927 7.72263 43.1647 -79.9481 27.9088 99.9351 178.979 PRESSAVG: 36920 -7.82927 51.379 -42.1976 18.1059 3.66276 -33.1726 39.1324 56.0271 6.19305 GPRESSAVG: 36920 -6.69724 48.6526 -39.0852 25.6086 3.42733 -28.073 34.819 48.8922 4.69402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36920 CPU: 110.045, 0.00285636/step Wall: 110.045, 0.00285636/step, 0.000222161 hours remaining, 206.972656 MB of memory in use. ENERGY: 36920 402.1049 1249.2482 1808.2229 60.5823 -254933.7842 30002.9072 88.3277 0.0000 13366.0860 -207956.3049 116.7294 -221322.3909 -207913.2878 116.8611 108.6687 150.0769 528430.2109 0.6755 0.4747 PRESSURE: 36960 -259.992 202.223 30.4339 124.662 -52.9523 -32.5062 84.6936 37.3881 0.912737 GPRESSURE: 36960 -187.772 196.831 -3.47964 127.017 -12.6016 9.17744 99.6172 29.4726 17.8924 PRESSAVG: 36960 -59.4071 108.169 -32.7537 34.0188 16.7691 -75.3937 38.4459 15.9567 34.7231 GPRESSAVG: 36960 -59.0149 106.979 -35.88 30.1626 16.2814 -79.2229 40.4686 20.1784 35.0917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36960 CPU: 110.159, 0.00285341/step Wall: 110.159, 0.00285341/step, 0.000190227 hours remaining, 206.972656 MB of memory in use. ENERGY: 36960 404.6388 1240.5332 1804.0788 64.8575 -254707.8520 29744.2105 81.6737 0.0000 13431.5428 -207936.3167 117.3010 -221367.8594 -207891.7939 116.5316 -104.0107 -60.8270 528985.8024 -2.6383 -2.5472 PRESSURE: 37000 -3.29875 107.199 52.6874 26.6068 1.18243 12.3074 31.5315 5.52755 148.386 GPRESSURE: 37000 51.4751 73.7246 41.227 25.9578 56.7285 67.7604 51.8204 -25.5828 165.097 PRESSAVG: 37000 -77.1854 129.529 25.8223 49.7864 9.25938 -11.9603 40.8326 9.11203 82.5371 GPRESSAVG: 37000 -75.9731 131.267 24.6992 48.1853 9.28419 -2.33801 45.8348 5.55669 81.9775 TIMING: 37000 CPU: 110.275, 0.00289939/step Wall: 110.275, 0.00289939/step, 0.000161077 hours remaining, 206.972656 MB of memory in use. ENERGY: 37000 393.8947 1253.0067 1794.8798 65.1850 -254819.0588 29912.3311 76.3192 0.0000 13421.3794 -207902.0628 117.2122 -221323.4422 -207859.8037 117.1093 48.7566 91.1002 528825.1933 4.8704 5.0962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37040 -211.649 134.288 36.0358 94.4788 32.4665 10.8903 -31.8147 -10.2015 -150.704 GPRESSURE: 37040 -176.641 127.086 55.6197 78.4404 72.8088 113.814 -7.37884 -54.8885 -105.338 PRESSAVG: 37040 -70.3035 63.5142 78.3294 1.0236 93.0272 13.1543 27.9135 4.09231 7.04149 GPRESSAVG: 37040 -72.6521 59.764 76.3953 2.921 94.8007 7.11742 20.1492 -0.279269 8.626 TIMING: 37040 CPU: 110.405, 0.00325322/step Wall: 110.405, 0.00325322/step, 0.000144587 hours remaining, 206.972656 MB of memory in use. ENERGY: 37040 402.0367 1252.1136 1794.9967 58.8620 -254707.8538 29759.8883 81.1788 0.0000 13454.8129 -207903.9647 117.5042 -221358.7776 -207860.7541 117.3877 -109.9620 -69.7234 529119.8861 9.9217 10.2582 PRESSURE: 37080 -100.919 29.6356 85.7659 22.3279 -5.50602 29.862 18.0532 8.76006 -112.594 GPRESSURE: 37080 -67.1816 23.895 50.9478 6.12542 5.43387 2.69641 28.2268 57.1351 -39.7827 PRESSAVG: 37080 -94.1287 120.433 110.734 101.104 66.0474 4.88855 48.1193 -25.6737 -27.2108 GPRESSAVG: 37080 -92.3343 119.486 112.888 108.38 67.0985 5.82298 54.2725 -20.8214 -30.3113 TIMING: 37080 CPU: 110.52, 0.00286864/step Wall: 110.52, 0.00286864/step, 9.56213e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 37080 419.5626 1260.1382 1793.7013 60.2489 -254697.5992 29785.0139 85.3701 0.0000 13415.5084 -207878.0557 117.1610 -221293.5640 -207836.4894 117.3218 -73.0064 -33.8435 529423.1528 -18.4307 -18.5157 PRESSURE: 37120 -135.149 76.6314 21.248 80.8768 -29.661 3.85178 -63.5465 51.349 23.2348 GPRESSURE: 37120 -81.66 67.4209 64.7393 90.6582 -11.5875 -8.95916 -30.2936 76.579 67.379 PRESSAVG: 37120 -10.3587 13.9635 65.3015 14.3437 -20.5424 34.2086 -12.9077 51.6501 -52.2906 GPRESSAVG: 37120 -11.841 14.9053 63.1438 6.77069 -20.3116 39.304 -13.7902 52.8041 -51.9662 TIMING: 37120 CPU: 110.634, 0.00286344/step Wall: 110.634, 0.00286345/step, 6.36321e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 37120 423.2988 1218.7129 1829.5556 59.4262 -254654.5020 29784.7866 84.1027 0.0000 13384.6782 -207869.9409 116.8917 -221254.6192 -207826.0544 117.2498 -47.1916 -8.6229 529745.2050 -27.7306 -28.0396 PRESSURE: 37160 -221.626 150.413 37.156 181.24 18.3738 24.8916 7.00274 72.7073 -202.254 GPRESSURE: 37160 -204.569 141.734 -10.2824 156.614 79.0959 -22.2613 -21.0868 72.9004 -150.87 PRESSAVG: 37160 -80.9164 82.8563 84.0292 97.7769 41.5148 -32.4651 28.2785 13.9052 93.117 GPRESSAVG: 37160 -80.176 82.3463 86.5465 101.724 41.8775 -30.9658 27.2898 10.3005 92.1877 TIMING: 37160 CPU: 110.749, 0.0028651/step Wall: 110.749, 0.0028651/step, 3.18345e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 37160 417.1351 1252.1259 1809.1483 63.9826 -254769.1755 29787.4273 89.2142 0.0000 13488.2515 -207861.8906 117.7963 -221350.1422 -207821.2310 117.3837 -135.1688 -92.1142 530363.6563 17.9051 17.9631 PRESSURE: 37200 -267.109 23.859 -34.7332 58.247 -89.0283 -4.30977 -43.2033 86.7493 41.2142 GPRESSURE: 37200 -202.465 1.10378 52.0987 30.4313 -48.7235 37.4236 -101.935 82.7451 61.2639 PRESSAVG: 37200 -57.1693 5.3217 -60.6151 42.374 11.7862 -18.9272 -79.9054 47.1673 69.8291 GPRESSAVG: 37200 -54.5922 6.63419 -60.4059 41.4612 8.56312 -20.3095 -81.8211 41.4335 70.3139 TIMING: 37200 CPU: 110.864, 0.00287318/step Wall: 110.864, 0.00287318/step, 0 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37200 393.6690 1271.4758 1813.4772 67.2920 -254618.3946 29637.5626 89.5736 0.0000 13504.3464 -207840.9979 117.9368 -221345.3443 -207794.1824 117.5045 -104.9743 -63.3084 530668.7260 8.1487 8.0949 TCL: Setting parameter langevintemp to 121 TCL: Setting parameter langevinpistontemp to 121 TCL: Running for 600 steps PRESSURE: 37200 -269.763 24.608 -34.0171 58.9962 -90.2643 -2.94684 -42.4874 88.1124 39.9725 GPRESSURE: 37200 -202.64 1.30329 51.8433 30.6308 -48.5621 37.7725 -102.19 83.0942 61.8977 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 393.6690 1271.4758 1813.4772 67.2920 -254618.3945 29637.5626 89.5736 0.0000 13503.9398 -207841.4046 117.9333 -221345.3443 -207798.4742 117.9333 -106.6849 -63.1014 530668.7260 -106.6849 -63.1014 PRESSURE: 37240 -93.9726 43.2784 -45.5847 29.6309 -201.284 -68.977 -23.162 20.9087 12.8128 GPRESSURE: 37240 -2.70893 63.4158 -52.7077 32.9778 -187.067 -56.8191 -89.2539 4.76389 26.6875 PRESSAVG: 37240 -60.9997 23.9644 7.39349 46.5233 -80.6464 -53.0273 17.016 46.3528 136.712 GPRESSAVG: 37240 -62.7365 24.086 11.5446 50.1337 -77.2666 -57.1626 12.2265 56.6811 135.071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37240 CPU: 110.986, 0.00287562/step Wall: 110.986, 0.00287562/step, 0.000447319 hours remaining, 206.972656 MB of memory in use. ENERGY: 37240 412.9946 1225.3498 1816.9809 62.1157 -254618.7575 29825.4808 86.9294 0.0000 13361.2611 -207827.6452 116.6872 -221188.9063 -207785.6032 117.4906 -94.1480 -54.3628 530397.5913 -1.6446 -1.6440 PRESSURE: 37280 -236.119 -31.1446 105.803 -96.0642 -45.0902 -134.649 130.967 -34.791 -194.948 GPRESSURE: 37280 -187.251 -27.812 21.7455 -136.299 36.6781 -128.988 236.793 -12.8685 -200.103 PRESSAVG: 37280 -55.4548 118.229 -34.6825 65.3706 -0.96644 -51.2141 -9.04322 36.0502 25.7253 GPRESSAVG: 37280 -59.5139 117.225 -36.6415 56.6199 -0.587479 -54.7557 -2.53909 33.6051 28.7392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37280 CPU: 111.099, 0.00284236/step Wall: 111.099, 0.00284236/step, 0.000410563 hours remaining, 206.972656 MB of memory in use. ENERGY: 37280 426.0494 1229.7718 1802.9759 58.8769 -254625.3775 29785.9824 88.0018 0.0000 13403.6985 -207830.0208 117.0578 -221233.7193 -207786.5341 117.3120 -158.7189 -116.8920 530380.1972 -10.2320 -10.4541 PRESSURE: 37320 104.163 178.308 -65.0217 129.82 174.736 4.50826 -29.5859 69.5517 152.466 GPRESSURE: 37320 192.872 206.085 -81.7501 77.0834 182.033 -1.14268 -38.5502 64.8128 180.681 PRESSAVG: 37320 12.3688 115.556 63.4054 58.7416 17.2029 -58.7671 97.0618 26.79 6.70431 GPRESSAVG: 37320 14.2879 115.637 63.3627 62.625 13.9052 -57.887 94.9006 27.9726 8.34982 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37320 CPU: 111.214, 0.00286775/step Wall: 111.214, 0.00286775/step, 0.000382367 hours remaining, 206.972656 MB of memory in use. ENERGY: 37320 424.5099 1217.4848 1818.2981 62.3731 -254958.3425 30118.8896 86.3790 0.0000 13455.4349 -207774.9731 117.5097 -221230.4080 -207730.5664 117.7679 143.7881 185.1954 529546.3118 12.0920 12.1810 PRESSURE: 37360 75.3677 -61.3032 -5.11227 -98.6089 27.3981 19.1044 49.4425 16.5949 37.4088 GPRESSURE: 37360 132.661 -16.9514 41.77 -104.324 83.5564 41.4243 34.1703 11.4211 41.7943 PRESSAVG: 37360 -19.9705 64.5732 -20.8302 21.5665 21.2461 -14.1633 26.5685 12.855 -45.9339 GPRESSAVG: 37360 -19.4116 75.4412 -32.3831 17.6846 22.914 -9.7268 30.8355 13.2183 -48.8512 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37360 CPU: 111.329, 0.00286542/step Wall: 111.329, 0.00286542/step, 0.000350218 hours remaining, 206.972656 MB of memory in use. ENERGY: 37360 396.1551 1213.7321 1807.2630 60.4383 -254740.8814 29872.3881 81.2795 0.0000 13503.0305 -207806.5948 117.9253 -221309.6253 -207760.5419 117.4945 46.7249 86.0037 529546.7116 -14.8861 -15.1163 PRESSURE: 37400 -173.305 45.9957 -15.7191 43.7313 -45.2453 44.1087 21.4695 5.75101 -71.5797 GPRESSURE: 37400 -154.695 63.3916 -52.7878 85.6079 45.6685 87.7709 20.7436 23.3048 -48.0117 PRESSAVG: 37400 -55.2817 23.4001 -15.7921 3.48534 5.561 -32.1699 41.379 -55.9321 63.6929 GPRESSAVG: 37400 -56.4903 10.7819 -2.78418 5.24898 6.40904 -37.8294 32.9915 -50.0287 64.1904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37400 CPU: 111.444, 0.00287779/step Wall: 111.444, 0.00287779/step, 0.000319755 hours remaining, 206.972656 MB of memory in use. ENERGY: 37400 402.9314 1238.0108 1821.0749 58.9592 -254487.9986 29654.7078 84.1755 0.0000 13424.7930 -207803.3460 117.2421 -221228.1390 -207759.2262 117.4784 -96.7099 -52.3461 529761.3145 4.6574 4.7030 PRESSURE: 37440 -258.805 -44.0199 186.678 -46.7746 -52.6484 62.1508 149.178 50.6171 -106.587 GPRESSURE: 37440 -253.646 -60.4966 160.045 -47.7696 16.9754 1.90751 166.013 56.6321 -52.4436 PRESSAVG: 37440 -132.908 22.8873 -1.03294 25.9075 58.2435 93.6555 -1.74725 60.12 90.9484 GPRESSAVG: 37440 -132.374 17.4751 -2.62929 30.2383 56.0921 98.0416 5.0501 53.1981 92.9721 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37440 CPU: 111.559, 0.00288461/step Wall: 111.559, 0.00288461/step, 0.000288461 hours remaining, 206.972656 MB of memory in use. ENERGY: 37440 409.2905 1236.4828 1818.3750 59.1924 -254634.1634 29774.9626 83.6299 0.0000 13468.3323 -207783.8979 117.6223 -221252.2301 -207738.6645 117.7708 -139.3469 -96.3712 529920.8294 5.4280 5.5635 PRESSURE: 37480 -119.905 104.38 -14.293 56.1479 177.949 38.5208 -38.8592 86.8749 65.0045 GPRESSURE: 37480 -95.3085 157.019 -43.8811 15.8731 221.287 6.71481 -20.6139 143.818 118.433 PRESSAVG: 37480 -97.5391 118.894 52.6953 96.6396 10.2355 -22.3527 8.80898 1.4695 79.0376 GPRESSAVG: 37480 -97.813 123.389 43.9625 94.0662 13.0811 -23.2937 11.1918 0.88122 76.6951 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37480 CPU: 111.675, 0.00288445/step Wall: 111.675, 0.00288445/step, 0.000256396 hours remaining, 206.972656 MB of memory in use. ENERGY: 37480 388.6251 1222.0509 1811.9471 55.3833 -254671.0341 29877.5108 83.9738 0.0000 13452.8987 -207778.6446 117.4875 -221231.5433 -207735.2233 117.7744 41.0161 81.4707 529821.1771 -2.7553 -2.6789 PRESSURE: 37520 -57.2016 57.9637 95.2036 3.90265 25.184 -67.342 100.232 -5.5547 84.6785 GPRESSURE: 37520 -51.7794 61.8765 68.935 -31.6407 79.3497 -58.022 123.055 -30.6233 148.314 PRESSAVG: 37520 -85.9552 71.1278 76.322 18.354 74.9654 37.1288 71.1065 89.0933 47.4853 GPRESSAVG: 37520 -87.5483 73.8764 81.8289 14.8044 75.0482 39.4102 62.443 91.5781 47.7093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37520 CPU: 111.791, 0.00290803/step Wall: 111.791, 0.00290803/step, 0.00022618 hours remaining, 206.972656 MB of memory in use. ENERGY: 37520 409.0635 1255.7089 1790.4324 55.8945 -254792.0564 29959.5220 86.2722 0.0000 13453.8212 -207781.3417 117.4956 -221235.1628 -207740.2696 117.5342 17.5536 58.6280 529518.5484 12.1652 11.7364 PRESSURE: 37560 -37.0632 121.351 41.5494 47.1469 163.104 24.4535 76.3285 106.77 -50.1865 GPRESSURE: 37560 -11.0497 151.26 2.26086 102.209 235.53 -57.4573 112.079 108.11 -16.1781 PRESSAVG: 37560 -76.9659 95.6362 93.5082 27.8768 17.1849 -35.8605 117.34 43.1327 70.0112 GPRESSAVG: 37560 -74.0621 96.4611 90.6101 29.9007 19.6568 -37.3897 128.963 41.7505 65.0575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37560 CPU: 111.907, 0.00289526/step Wall: 111.907, 0.00289526/step, 0.000193017 hours remaining, 206.972656 MB of memory in use. ENERGY: 37560 391.0810 1243.3854 1805.1862 62.4446 -254778.0405 29896.5795 88.5071 0.0000 13524.2448 -207766.6118 118.1106 -221290.8566 -207721.3751 118.0026 25.2848 69.4340 529561.7862 3.4101 3.5507 PRESSURE: 37600 -96.6889 102.507 -51.0735 49.735 -2.64832 2.69465 -17.2763 66.4081 100.732 GPRESSURE: 37600 -49.1158 89.305 6.58103 45.5173 2.11143 -3.6797 -4.65819 46.1239 170.388 PRESSAVG: 37600 -70.0617 91.1939 22.1141 26.044 27.2669 -52.6094 52.5523 25.2346 46.4598 GPRESSAVG: 37600 -71.9736 87.6253 29.7363 32.255 28.7333 -56.2681 45.622 23.7475 46.6788 TIMING: 37600 CPU: 112.022, 0.00288114/step Wall: 112.022, 0.00288114/step, 0.000160063 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37600 402.9326 1241.2210 1824.9432 65.5267 -254671.7801 29807.0059 88.0577 0.0000 13444.3611 -207797.7319 117.4129 -221242.0930 -207754.4211 117.5470 0.4648 41.1280 529313.8576 1.2216 1.1462 PRESSURE: 37640 -118.766 62.6666 42.0513 43.6058 -187.588 -117.656 82.8463 -79.401 157.708 GPRESSURE: 37640 -116.021 28.9337 87.6521 36.784 -121.485 -101.133 51.013 -80.0363 205.903 PRESSAVG: 37640 -91.1514 26.1853 90.7045 -11.9693 -70.4556 -8.72661 128.842 48.9797 130.587 GPRESSAVG: 37640 -91.7202 31.1016 84.0095 -18.7905 -73.8337 -2.7825 129.061 51.5961 134.298 TIMING: 37640 CPU: 112.137, 0.00287436/step Wall: 112.137, 0.00287436/step, 0.00012775 hours remaining, 206.972656 MB of memory in use. ENERGY: 37640 426.7122 1212.2444 1801.2546 62.3007 -254714.8411 29807.6528 79.5359 0.0000 13541.5054 -207783.6351 118.2613 -221325.1405 -207739.3907 117.7017 -49.5486 -10.5343 529775.1626 -10.3401 -10.4186 PRESSURE: 37680 -156.901 47.9688 -63.808 48.1179 -115.4 -2.6452 -30.3705 68.4937 249.848 GPRESSURE: 37680 -115.471 -19.921 -29.3051 72.1447 -108.914 -31.2101 -24.4028 19.7968 331.123 PRESSAVG: 37680 -132.012 51.1244 -55.8507 44.3295 -24.0242 -44.2317 -16.6905 3.90997 201.204 GPRESSAVG: 37680 -134.034 43.8477 -50.6072 45.6891 -23.9611 -42.1219 -21.1666 2.6062 202.96 TIMING: 37680 CPU: 112.251, 0.00285699/step Wall: 112.251, 0.00285699/step, 9.5233e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 37680 420.1915 1225.7441 1820.9340 59.8998 -254763.5297 29861.5985 76.4830 0.0000 13519.9866 -207778.6924 118.0734 -221298.6790 -207734.6714 117.7659 -7.4845 35.5795 529800.4356 15.0558 14.9881 PRESSURE: 37720 -258.279 84.3566 -40.845 63.1885 44.9651 38.4847 15.4569 98.0007 137.076 GPRESSURE: 37720 -220.938 81.2017 -4.11941 78.716 98.1075 55.2282 17.5871 76.4358 174.269 PRESSAVG: 37720 -91.8235 97.671 -23.9197 84.4744 26.7682 -53.2551 27.1617 16.6174 72.0036 GPRESSAVG: 37720 -90.6267 102.535 -24.9101 86.8872 25.2455 -57.4574 29.9379 23.7762 73.2945 TIMING: 37720 CPU: 112.366, 0.00286935/step Wall: 112.366, 0.00286935/step, 6.37632e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 37720 401.7419 1229.7035 1820.4562 63.5530 -254622.4830 29837.9512 79.3909 0.0000 13447.3411 -207742.3451 117.4390 -221189.6863 -207699.5507 117.8401 -25.4125 17.1464 530013.9539 2.3161 2.6378 PRESSURE: 37760 -49.4244 104.198 -58.5057 84.2599 -126.534 -87.6397 -30.9501 -33.2633 -102.284 GPRESSURE: 37760 24.1182 42.1128 -37.1247 77.1798 -87.121 -5.16876 37.6136 -95.146 -83.3528 PRESSAVG: 37760 -48.0214 140.854 0.0677746 116.696 -39.2832 -44.9361 36.1522 13.6497 50.5109 GPRESSAVG: 37760 -43.5774 130.731 6.55474 123.648 -40.5936 -41.259 37.2575 9.49556 46.7705 TIMING: 37760 CPU: 112.48, 0.0028411/step Wall: 112.48, 0.0028411/step, 3.15678e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 37760 406.6791 1233.1709 1809.8211 64.3868 -254568.0913 29728.7148 77.3874 0.0000 13507.4287 -207740.5025 117.9637 -221247.9312 -207698.4070 117.8350 -92.7476 -48.7852 530183.7976 -12.2646 -12.4668 PRESSURE: 37800 -113.927 94.3476 74.9095 68.1946 -273.814 -98.1697 53.9793 -56.3684 -89.0272 GPRESSURE: 37800 -111.458 132.042 65.2638 24.4647 -204.322 -66.0019 12.4015 -88.3218 -33.5244 PRESSAVG: 37800 -37.0187 60.8945 -9.21984 38.4629 -14.728 -20.9223 -2.86863 32.1374 66.5244 GPRESSAVG: 37800 -40.3743 70.889 -17.8867 27.8096 -12.5319 -25.8051 -4.32545 34.5065 67.7904 TIMING: 37800 CPU: 112.593, 0.00282694/step Wall: 112.593, 0.00282694/step, 0 hours remaining, 206.972656 MB of memory in use. ENERGY: 37800 413.9067 1200.3343 1820.7896 63.4553 -254488.6202 29727.2979 81.3214 0.0000 13462.2399 -207719.2751 117.5691 -221181.5150 -207676.8899 118.1077 -158.9227 -116.4350 530036.0378 4.9259 4.9614 TCL: Setting parameter langevintemp to 122 TCL: Setting parameter langevinpistontemp to 122 TCL: Running for 600 steps PRESSURE: 37800 -114.546 95.9576 76.4087 69.8041 -272.142 -98.3465 55.4785 -56.5456 -87.7801 GPRESSURE: 37800 -111.256 132.165 65.281 24.5877 -204.809 -65.9816 12.4186 -88.3018 -33.5152 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 37800 413.9067 1200.3343 1820.7896 63.4553 -254488.6199 29727.2979 81.3214 0.0000 13461.8352 -207719.6795 117.5656 -221181.5147 -207676.6321 117.5656 -158.1561 -116.5270 530036.0378 -158.1561 -116.5270 PRESSURE: 37840 -42.6815 138.52 -31.9288 121.929 76.7335 24.0376 -48.3855 46.6149 171.483 GPRESSURE: 37840 -8.32219 164.067 -4.39681 107.015 111.643 70.9118 -103.882 30.4513 226.64 PRESSAVG: 37840 -49.9194 75.69 10.4339 49.9253 -8.42149 33.3108 -14.5653 55.879 37.1994 GPRESSAVG: 37840 -52.4305 79.5102 14.456 52.6694 -9.29518 33.155 -16.9363 50.4172 39.8944 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37840 CPU: 112.714, 0.00287315/step Wall: 112.714, 0.00287315/step, 0.000446934 hours remaining, 206.972656 MB of memory in use. ENERGY: 37840 398.9574 1230.5419 1819.2490 55.2958 -254757.8296 30004.6481 89.5441 0.0000 13495.3334 -207664.2599 117.8581 -221159.5933 -207617.3959 118.2311 68.5118 109.9871 530000.4972 -7.0472 -7.2771 PRESSURE: 37880 44.8819 46.5852 34.5177 63.5926 52.1538 -18.0318 53.7362 -5.26591 -107.94 GPRESSURE: 37880 68.2271 58.9218 45.629 60.6556 97.671 -43.0474 23.0536 -9.25009 -49.3455 PRESSAVG: 37880 -89.8703 -6.3428 72.7918 -2.24562 63.3581 -45.3333 75.7377 -18.997 32.8094 GPRESSAVG: 37880 -88.9099 -16.2665 65.6667 -2.37416 60.8554 -45.4578 80.5914 -20.2823 34.6637 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37880 CPU: 112.83, 0.00290084/step Wall: 112.83, 0.00290084/step, 0.00041901 hours remaining, 206.972656 MB of memory in use. ENERGY: 37880 400.6818 1254.5418 1807.7075 68.0490 -254699.9757 29883.4858 86.2870 0.0000 13590.1566 -207609.0662 118.6862 -221199.2228 -207567.1278 118.3943 -3.6347 38.8509 530468.4943 2.0991 2.2031 PRESSURE: 37920 -69.6882 155.554 4.9259 135.832 70.689 -68.5722 30.8769 -65.4704 2.71963 GPRESSURE: 37920 -51.8937 158.195 3.06523 114.085 141.382 -129.675 53.5614 -52.944 40.4027 PRESSAVG: 37920 -59.6813 93.1692 3.06655 98.9273 29.2438 -65.4614 23.634 -57.6421 82.0349 GPRESSAVG: 37920 -60.2758 102.025 4.24784 95.9727 32.7368 -69.1746 22.432 -56.069 79.3355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37920 CPU: 112.946, 0.00289657/step Wall: 112.946, 0.00289657/step, 0.000386209 hours remaining, 206.972656 MB of memory in use. ENERGY: 37920 398.9448 1232.8646 1805.1174 63.7079 -254515.7385 29782.6461 86.1769 0.0000 13547.5208 -207598.7600 118.3139 -221146.2808 -207557.5340 118.6355 1.2401 43.2969 530096.8388 17.1991 17.2655 PRESSURE: 37960 -205.197 71.462 19.352 16.6988 -94.3368 11.749 66.0354 59.8141 95.5785 GPRESSURE: 37960 -132.069 144.258 44.5767 20.177 -88.0922 -31.7692 46.2146 135.231 146.132 PRESSAVG: 37960 -135.417 152.694 5.00098 108.896 80.632 60.0413 40.4642 75.0149 92.5095 GPRESSAVG: 37960 -130.973 146.335 3.13022 112.835 78.8945 64.8155 46.8816 82.9368 89.3194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37960 CPU: 113.062, 0.00289433/step Wall: 113.062, 0.00289433/step, 0.000353751 hours remaining, 206.972656 MB of memory in use. ENERGY: 37960 404.3493 1231.7852 1814.4623 64.4894 -254309.3645 29662.2886 83.8390 0.0000 13486.4864 -207561.6644 117.7808 -221048.1508 -207521.0642 118.3692 -67.9851 -24.6763 529819.6187 12.5747 12.4138 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: 38000 17.321 128.414 -26.1652 40.1979 -71.6316 103.282 31.0932 106.275 187.591 GPRESSURE: 38000 79.834 165.71 56.8608 36.81 -77.689 97.4357 -15.8469 65.6852 251.751 PRESSAVG: 38000 -70.137 135.022 -12.5953 61.5902 -22.1605 -12.4131 52.2056 21.9115 88.9568 GPRESSAVG: 38000 -70.8917 138.172 -13.2437 65.5907 -21.8161 -10.4536 51.711 16.5312 89.6875 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38000 CPU: 113.264, 0.0050541/step Wall: 113.264, 0.0050541/step, 0.000561567 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38000 415.3753 1248.1020 1811.1432 62.9843 -254578.9619 29874.2620 87.1483 0.0000 13548.8206 -207531.1263 118.3252 -221079.9469 -207486.8753 118.4290 44.4269 84.6321 529403.0483 -1.1136 -1.0068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 PRESSURE: 38040 -107.143 26.0281 -45.9596 -27.5406 233.901 89.9513 -50.5798 49.0565 282.51 GPRESSURE: 38040 -73.1448 0.826566 -14.619 -36.7386 267.492 58.7123 58.3325 57.0814 340.393 PRESSAVG: 38040 -122.464 107.611 -8.4437 31.5515 -2.51627 18.9814 22.1897 5.9129 137.241 GPRESSAVG: 38040 -120.719 112.244 -0.0745562 19.6217 -3.64876 20.2496 19.019 9.09831 136.484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38040 CPU: 113.382, 0.00293843/step Wall: 113.382, 0.00293843/step, 0.000293843 hours remaining, 206.972656 MB of memory in use. ENERGY: 38040 393.9376 1238.2279 1811.4596 62.7209 -254639.8808 30031.6292 86.1420 0.0000 13451.3879 -207564.3757 117.4743 -221015.7636 -207524.5180 118.7583 136.4229 178.2466 529228.3794 4.0869 4.0387 PRESSURE: 38080 -110.173 28.1659 0.761581 3.25067 135.715 -80.5665 -13.6343 -142.558 231.624 GPRESSURE: 38080 -77.2621 30.0624 1.87495 66.6847 158.715 -71.578 -6.66212 -125.575 299.757 PRESSAVG: 38080 -81.5149 72.4888 41.9464 41.7906 -17.01 12.8371 18.7016 -45.4049 140.78 GPRESSAVG: 38080 -83.2083 71.8772 39.1995 47.8105 -14.8129 4.05628 20.2443 -44.4324 139.078 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38080 CPU: 113.497, 0.00288378/step Wall: 113.497, 0.00288379/step, 0.000256337 hours remaining, 206.972656 MB of memory in use. ENERGY: 38080 410.1482 1194.5289 1803.9728 54.1121 -254674.0077 29979.4766 84.2867 0.0000 13584.7811 -207562.7012 118.6393 -221147.4824 -207520.0982 118.6674 85.7219 127.0703 529324.6885 14.0850 13.6857 PRESSURE: 38120 -102.838 7.61515 -91.0258 -45.6713 -237.62 -63.123 -81.0387 -73.315 102.641 GPRESSURE: 38120 -78.5858 -18.482 -43.4768 -43.2967 -169.547 -42.3611 -98.5798 -43.5211 134.844 PRESSAVG: 38120 -131.808 -24.2253 2.5967 -64.1322 24.7839 27.0259 1.95071 -17.0018 99.5924 GPRESSAVG: 38120 -133.851 -30.6331 1.12752 -59.0785 24.6477 33.0945 -0.698179 -22.6557 102.078 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38120 CPU: 113.612, 0.00285982/step Wall: 113.612, 0.00285982/step, 0.00022243 hours remaining, 206.972656 MB of memory in use. ENERGY: 38120 419.7986 1258.9018 1796.9141 64.7880 -254513.9665 29742.7168 86.1493 0.0000 13628.3765 -207516.3215 119.0200 -221144.6980 -207471.2747 118.8623 -79.2721 -37.7628 530080.6978 -2.4772 -2.3753 PRESSURE: 38160 -69.2275 96.2981 88.6742 23.6355 5.9569 -2.29432 76.4018 60.3962 -6.1558 GPRESSURE: 38160 -45.8312 147.255 61.5094 -7.93347 51.0372 -15.4139 85.526 86.2942 37.9726 PRESSAVG: 38160 -55.1261 95.7897 28.9959 31.6212 -89.075 37.7157 25.1133 55.8365 137.709 GPRESSAVG: 38160 -55.1595 92.9393 25.6835 30.605 -91.275 42.9341 29.5044 62.0372 140.083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38160 CPU: 113.727, 0.002877/step Wall: 113.727, 0.002877/step, 0.0001918 hours remaining, 206.972656 MB of memory in use. ENERGY: 38160 417.9542 1247.3208 1811.8723 65.7122 -254629.7948 29914.8037 87.1982 0.0000 13595.8881 -207489.0453 118.7363 -221084.9333 -207446.7968 118.6640 -23.1421 14.3929 529826.5839 -2.1641 -2.1171 PRESSURE: 38200 -103.029 81.4824 85.8361 78.684 62.8231 -74.9701 21.81 18.9212 188.348 GPRESSURE: 38200 -74.1344 142.88 47.3197 72.9132 116.369 -113.652 20.3337 61.8593 224.294 PRESSAVG: 38200 -21.1602 67.3651 107.846 23.9312 -4.74207 -34.2284 77.3404 63.0674 -12.3053 GPRESSAVG: 38200 -20.8063 74.3996 109.64 15.1307 -5.09081 -42.602 77.3706 63.289 -11.6812 TIMING: 38200 CPU: 113.842, 0.00287468/step Wall: 113.842, 0.00287469/step, 0.000159705 hours remaining, 206.972656 MB of memory in use. ENERGY: 38200 409.8816 1211.6792 1807.2181 62.2666 -254543.9979 29892.1855 81.5891 0.0000 13615.4588 -207463.7190 118.9072 -221079.1778 -207419.7688 119.1491 49.3808 88.8431 529663.4656 -12.7359 -12.5261 PRESSURE: 38240 98.4285 174.588 -3.13525 195.671 267.501 11.557 -60.0056 125.713 51.8671 GPRESSURE: 38240 156.485 124.014 -37.7854 280.258 289.56 10.0112 -52.1312 123.818 97.0523 PRESSAVG: 38240 -118.667 126.114 78.6464 146.048 81.9482 -58.8896 18.774 42.1868 41.2009 GPRESSAVG: 38240 -118.167 124.146 77.626 148.329 82.4803 -47.7559 11.1018 37.3603 40.5086 TIMING: 38240 CPU: 113.957, 0.00287765/step Wall: 113.957, 0.00287765/step, 0.000127896 hours remaining, 206.972656 MB of memory in use. ENERGY: 38240 416.0657 1259.1396 1803.9638 56.4780 -254679.3632 29988.4107 84.6771 0.0000 13612.3016 -207458.3267 118.8796 -221070.6283 -207417.9082 119.0027 139.2656 181.0325 529313.1597 1.4942 1.6073 PRESSURE: 38280 -187.995 96.7173 65.3542 114.964 -101.657 -40.4201 37.3923 26.9294 -230.995 GPRESSURE: 38280 -202.683 125.36 55.7583 63.9887 -20.5592 -27.5859 90.2971 -52.1297 -177.341 PRESSAVG: 38280 -69.3019 151.904 27.8966 170.347 45.244 -68.6384 -14.2389 20.6159 -3.13535 GPRESSAVG: 38280 -69.3293 149.838 29.6341 179.135 44.027 -70.7954 -3.78995 24.207 -2.30111 TIMING: 38280 CPU: 114.071, 0.0028683/step Wall: 114.071, 0.0028683/step, 9.56098e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 38280 444.9290 1202.4888 1806.3833 71.4209 -254205.9534 29533.5404 83.7978 0.0000 13622.9183 -207440.4749 118.9723 -221063.3932 -207397.8338 119.2575 -173.5493 -133.5276 530090.1522 -9.0644 -9.2011 PRESSURE: 38320 -109.939 10.4156 54.225 17.7892 11.0481 -108.383 26.6787 -72.7516 51.7684 GPRESSURE: 38320 -74.2297 49.1232 59.6863 -40.3026 39.0993 -104.515 -19.8127 -110.028 115.248 PRESSAVG: 38320 32.3573 86.3513 84.8524 98.1065 24.5369 -19.0924 64.4168 29.8122 -3.83323 GPRESSAVG: 38320 31.2402 88.0841 77.8791 93.5558 26.7439 -25.3377 64.2902 26.9011 -5.86085 TIMING: 38320 CPU: 114.186, 0.00286131/step Wall: 114.186, 0.00286131/step, 6.35847e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 38320 429.0205 1214.5759 1817.3644 67.3509 -254421.6957 29726.2740 90.5436 0.0000 13629.6369 -207446.9295 119.0310 -221076.5663 -207404.0457 119.1989 -15.7076 26.7057 529735.1958 17.6870 17.3744 PRESSURE: 38360 -50.9373 45.7448 29.5572 67.9679 -86.4195 -38.752 17.996 -8.53326 20.6794 GPRESSURE: 38360 -7.56925 37.5679 39.82 72.7152 -53.2819 -52.0416 -5.95863 11.142 70.1446 PRESSAVG: 38360 -128.412 78.3532 -6.80849 90.6661 35.5965 -59.6478 -31.0729 -20.3638 138.864 GPRESSAVG: 38360 -126.651 70.3095 -1.82332 91.8665 34.1529 -59.4265 -34.2507 -20.5945 138.801 TIMING: 38360 CPU: 114.303, 0.00291691/step Wall: 114.303, 0.0029169/step, 3.24101e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 38360 415.6092 1235.3812 1808.5173 60.8572 -254454.2358 29788.0160 87.8198 0.0000 13627.8349 -207430.2001 119.0153 -221058.0350 -207386.6472 119.4070 -38.8925 3.0978 529619.0497 15.3494 15.4342 PRESSURE: 38400 21.9154 -13.2937 -192.634 13.5627 89.2174 -103.058 -187.223 -88.4094 71.8733 GPRESSURE: 38400 75.0529 -29.9878 -190.409 78.6036 100.495 -19.9145 -201.925 -133.908 142.567 PRESSAVG: 38400 1.82548 9.92756 -2.1079 41.0145 -155.395 -51.232 -4.41088 -29.2569 78.1292 GPRESSAVG: 38400 -3.73076 12.2236 -1.3295 38.3123 -154.356 -50.6521 -10.5854 -29.7063 82.7865 TIMING: 38400 CPU: 114.417, 0.0028535/step Wall: 114.417, 0.0028535/step, 0 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38400 425.3043 1216.1232 1812.8579 64.0004 -254573.3436 29955.0144 88.4046 0.0000 13631.4321 -207380.2066 119.0467 -221011.6388 -207336.2914 119.3528 61.0020 106.0385 529155.3648 -25.1466 -25.1000 TCL: Setting parameter langevintemp to 123 TCL: Setting parameter langevinpistontemp to 123 TCL: Running for 600 steps PRESSURE: 38400 21.2425 -10.5432 -191.152 16.313 94.1113 -103.298 -185.742 -88.6495 73.8569 GPRESSURE: 38400 75.2321 -30.1621 -190.317 78.4292 100.558 -20.0442 -201.833 -134.038 142.869 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 425.3043 1216.1232 1812.8579 64.0004 -254573.3432 29955.0145 88.4046 0.0000 13631.0174 -207380.6209 119.0431 -221011.6383 -207339.2790 119.0431 63.0702 106.2198 529155.3648 63.0702 106.2198 PRESSURE: 38440 -93.0226 30.6765 49.8579 51.3901 -219.189 -42.2494 32.3715 -69.7601 -83.1843 GPRESSURE: 38440 -34.3771 -24.8972 28.3675 85.9718 -164.113 -35.6978 58.9685 -25.853 -77.3254 PRESSAVG: 38440 -80.0845 21.5376 -15.8904 42.1852 -29.8833 -21.9945 -13.417 -32.2936 74.1143 GPRESSAVG: 38440 -72.9301 21.589 -15.5696 44.8547 -29.5341 -24.5473 -4.4087 -29.2699 66.9921 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38440 CPU: 114.539, 0.0028925/step Wall: 114.539, 0.0028925/step, 0.000449944 hours remaining, 206.972656 MB of memory in use. ENERGY: 38440 402.8515 1253.9937 1821.6481 60.8763 -254292.0507 29581.6205 87.6437 0.0000 13698.6674 -207384.7493 119.6339 -221083.4167 -207341.2762 119.3560 -131.7985 -91.9384 530002.7149 -11.9512 -11.8240 PRESSURE: 38480 -10.9129 96.5932 -87.5501 118.453 116.685 -84.661 -134.242 -94.2858 168.964 GPRESSURE: 38480 10.359 122.764 -122.946 90.615 168.864 -97.5405 -159.287 -98.9366 222.893 PRESSAVG: 38480 -104.577 72.9873 -27.3387 92.3592 -13.8 -11.166 -59.6096 -36.2511 166.133 GPRESSAVG: 38480 -106.837 82.2082 -26.6352 90.6885 -10.7359 -13.4028 -64.6084 -40.0888 165.223 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38480 CPU: 114.654, 0.00286588/step Wall: 114.654, 0.00286588/step, 0.00041396 hours remaining, 206.972656 MB of memory in use. ENERGY: 38480 403.3503 1214.6676 1820.2678 69.2206 -254461.1028 29843.5334 85.5506 0.0000 13666.2919 -207358.2207 119.3511 -221024.5126 -207315.2577 119.3078 91.5787 134.0387 529605.2762 15.9186 15.8834 PRESSURE: 38520 -55.7266 6.25562 68.4083 16.4467 3.99724 -2.93181 54.9989 60.6572 72.5151 GPRESSURE: 38520 -40.3179 64.0018 36.7116 -14.99 56.0515 -45.1935 65.3849 140.844 125.635 PRESSAVG: 38520 -71.3433 64.4954 51.3412 77.1443 -3.11703 -17.0429 12.2094 16.5058 103.261 GPRESSAVG: 38520 -74.6563 68.9806 53.5654 72.12 -3.93944 -14.731 7.34575 18.8303 107.135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38520 CPU: 114.768, 0.00285978/step Wall: 114.768, 0.00285978/step, 0.000381304 hours remaining, 206.972656 MB of memory in use. ENERGY: 38520 407.9234 1233.0248 1805.4989 69.8258 -254487.1953 29766.2395 83.9687 0.0000 13754.1667 -207366.5476 120.1186 -221120.7143 -207321.5888 119.9063 6.9286 47.1230 529986.5474 9.6003 9.5131 PRESSURE: 38560 83.6467 143.604 113.324 121.865 250.97 -97.3421 174.661 -46.3772 61.5276 GPRESSURE: 38560 124.679 140.65 145.806 115.369 275.596 -30.6779 104.637 -40.1157 108.392 PRESSAVG: 38560 -104.662 85.0833 34.8189 90.4369 157.516 -58.1349 56.7457 0.849719 17.6863 GPRESSAVG: 38560 -102.349 83.5809 28.846 87.4415 157.201 -57.0827 58.8464 5.71792 15.179 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38560 CPU: 114.882, 0.00286079/step Wall: 114.882, 0.00286078/step, 0.000349651 hours remaining, 206.972656 MB of memory in use. ENERGY: 38560 407.3501 1201.8971 1806.0042 63.0100 -254648.4578 29986.6601 85.1568 0.0000 13732.5489 -207365.8307 119.9298 -221098.3796 -207321.4052 119.8040 132.0482 169.5555 529142.7743 23.5136 23.3437 PRESSURE: 38600 -72.3823 158.838 34.4684 123.902 85.0197 26.7697 109.428 95.2647 -141.012 GPRESSURE: 38600 -33.3181 197.706 75.5547 144.101 144.791 22.2799 89.4484 75.3511 -114.623 PRESSAVG: 38600 -50.1131 145.942 12.7075 117.235 124.096 -14.5721 86.6379 47.7581 -132.983 GPRESSAVG: 38600 -50.8698 139.447 9.10495 127.268 120.183 -11.1819 85.8774 41.6467 -127.849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38600 CPU: 114.997, 0.00286623/step Wall: 114.997, 0.00286623/step, 0.00031847 hours remaining, 206.972656 MB of memory in use. ENERGY: 38600 422.9244 1231.5539 1806.7806 60.2683 -254384.0706 29764.0564 84.2140 0.0000 13646.7930 -207367.4798 119.1808 -221014.2728 -207324.1098 119.4608 -42.7915 -1.0500 529324.4275 -19.6668 -19.5118 PRESSURE: 38640 -181.911 206.183 89.1124 156.85 -81.5506 65.7077 70.2536 132.67 2.62786 GPRESSURE: 38640 -122.69 239.57 170.957 130.328 -63.3509 93.8701 2.69059 101.456 48.1981 PRESSAVG: 38640 -42.7786 83.3842 23.8637 40.6718 43.2907 -4.47748 58.4994 72.4456 -3.65116 GPRESSAVG: 38640 -45.2136 82.1826 30.1455 40.3676 47.6946 -0.258532 63.7782 70.5605 -5.48427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38640 CPU: 115.112, 0.0028611/step Wall: 115.112, 0.0028611/step, 0.00028611 hours remaining, 206.972656 MB of memory in use. ENERGY: 38640 407.6118 1263.6432 1803.2662 57.9274 -254335.1525 29630.0314 83.2523 0.0000 13754.8534 -207334.5668 120.1246 -221089.4202 -207290.0437 119.6605 -86.9444 -45.9476 529738.7981 -1.0463 -1.0011 PRESSURE: 38680 -23.8041 -47.85 199.02 -108.471 -44.8787 -62.38 114.547 -26.4464 -112.668 GPRESSURE: 38680 27.3276 -44.1586 261.31 -89.3455 -8.99303 -81.9174 33.5849 -39.279 -88.8848 PRESSAVG: 38680 28.4809 108.143 109.582 44.667 53.5984 3.32959 35.3576 56.7622 -20.1776 GPRESSAVG: 38680 29.8687 107.315 109.6 40.7938 51.0473 0.625498 31.9178 56.449 -20.4677 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38680 CPU: 115.227, 0.00287356/step Wall: 115.227, 0.00287356/step, 0.000255427 hours remaining, 206.972656 MB of memory in use. ENERGY: 38680 387.8827 1244.5474 1816.7805 58.3937 -254373.8756 29713.9872 84.7176 0.0000 13744.3842 -207323.1824 120.0331 -221067.5666 -207277.7525 119.8859 -60.4503 -23.5167 529835.5435 20.6339 20.1494 PRESSURE: 38720 83.699 237.826 -11.0638 192.701 -10.3628 155.163 -90.138 153.061 70.8424 GPRESSURE: 38720 142.515 258.025 -13.6465 240.038 52.6422 119.045 -77.9321 198.059 72.5165 PRESSAVG: 38720 17.7188 98.6096 104.824 43.4695 -35.2289 30.3756 26.4492 40.8744 65.676 GPRESSAVG: 38720 21.152 103.552 101.39 44.4103 -35.2766 31.4811 31.8938 44.3784 62.306 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38720 CPU: 115.342, 0.00288961/step Wall: 115.342, 0.00288961/step, 0.000224748 hours remaining, 206.972656 MB of memory in use. ENERGY: 38720 416.5427 1258.7150 1816.8861 55.4744 -254518.8550 29886.3813 86.5014 0.0000 13737.0006 -207261.3536 119.9686 -220998.3541 -207217.7331 119.8723 48.0595 89.2247 529129.0738 16.0553 16.0605 PRESSURE: 38760 -126.53 123.09 73.781 159.183 -212.077 77.7517 35.7547 5.64227 103.439 GPRESSURE: 38760 -55.3397 151.965 54.9453 151.145 -171.597 64.1838 55.9788 -16.6812 111.555 PRESSAVG: 38760 29.1756 150.987 118.591 147.475 -132.204 91.0163 65.2561 49.9725 38.5829 GPRESSAVG: 38760 29.4095 147.118 120.74 152.154 -134.788 89.5252 61.6766 48.4986 39.6229 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38760 CPU: 115.458, 0.00289369/step Wall: 115.458, 0.0028937/step, 0.000192913 hours remaining, 206.972656 MB of memory in use. ENERGY: 38760 412.5982 1211.0278 1817.3980 59.1285 -254147.5512 29623.7797 89.3175 0.0000 13701.6594 -207232.6422 119.6600 -220934.3016 -207188.5944 120.1251 -78.3897 -38.4606 529557.6686 -21.4818 -21.9184 PRESSURE: 38800 2.04791 -17.9993 143.491 28.2551 -241.784 128.315 78.3555 59.5968 19.5715 GPRESSURE: 38800 13.3544 -3.36592 97.1617 16.3891 -204.94 102.291 86.6636 118.879 104.766 PRESSAVG: 38800 -29.6135 12.0059 8.4915 59.4481 -62.7043 71.764 -51.883 2.36391 118.001 GPRESSAVG: 38800 -31.4875 16.3729 12.0183 54.3529 -61.4443 68.361 -49.6755 1.29194 118.799 TIMING: 38800 CPU: 115.573, 0.00288185/step Wall: 115.573, 0.00288185/step, 0.000160103 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38800 414.0160 1226.7084 1801.3845 61.0217 -254225.7051 29614.8246 88.0096 0.0000 13812.5766 -207207.1636 120.6287 -221019.7402 -207162.8550 120.1634 -73.3883 -28.9401 529605.6762 8.5610 8.6226 PRESSURE: 38840 -397.617 116.347 -115.037 138.322 -6.95536 30.5317 -135.404 18.4521 -25.6134 GPRESSURE: 38840 -344.392 40.349 -90.4582 195.487 25.9232 -23.161 -145.46 30.3538 7.97351 PRESSAVG: 38840 -57.7558 128.283 -13.2831 164.83 9.77293 61.1053 -50.8178 22.016 42.0284 GPRESSAVG: 38840 -58.9402 129.972 -18.1692 166.329 11.5502 63.5857 -49.0139 24.4476 40.7665 TIMING: 38840 CPU: 115.688, 0.00287732/step Wall: 115.688, 0.00287732/step, 0.000127881 hours remaining, 206.972656 MB of memory in use. ENERGY: 38840 429.0020 1230.9522 1814.4568 56.3228 -254092.0063 29556.8182 88.8845 0.0000 13727.0830 -207188.4868 119.8820 -220915.5698 -207143.1330 120.4404 -143.3951 -103.4983 529603.5048 -1.9848 -2.2078 PRESSURE: 38880 151.091 44.0783 -66.1982 -1.7195 267.464 -19.9964 -37.6845 -0.126134 154.517 GPRESSURE: 38880 186.623 30.1156 -41.9505 58.2033 326.904 -65.0105 -39.9242 30.8048 193.79 PRESSAVG: 38880 -180.564 90.8863 59.763 82.6868 67.6221 17.3431 59.2888 13.6494 133.725 GPRESSAVG: 38880 -179.264 83.9549 62.1956 84.0634 66.9019 15.9639 55.1662 11.7495 133.338 TIMING: 38880 CPU: 115.804, 0.00289443/step Wall: 115.804, 0.00289443/step, 9.64809e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 38880 409.8450 1211.9091 1805.1538 64.5337 -254402.1341 29857.3001 86.2812 0.0000 13806.0340 -207161.0771 120.5715 -220967.1111 -207116.0889 120.3170 191.0239 235.7721 528883.7627 6.9278 6.9921 PRESSURE: 38920 -288.481 26.2873 73.5496 -14.7192 19.2944 -188.586 114.042 -65.507 -5.82688 GPRESSURE: 38920 -222.658 -1.56696 62.555 1.99698 59.0133 -219.465 115.503 -11.9009 4.97285 PRESSAVG: 38920 -67.8766 108.224 -36.0401 51.8219 62.5835 -43.8546 5.92998 30.9103 30.693 GPRESSAVG: 38920 -68.2521 112.667 -41.0803 54.9093 61.1481 -49.2688 11.8426 32.9562 32.5501 TIMING: 38920 CPU: 115.919, 0.00286285/step Wall: 115.919, 0.00286285/step, 6.36188e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 38920 405.8927 1216.2601 1815.5510 58.7919 -254175.7217 29607.6103 87.6231 0.0000 13840.2549 -207143.7375 120.8704 -220983.9924 -207100.6210 120.4560 -91.6712 -52.8906 529833.3684 8.4667 8.4820 PRESSURE: 38960 153.876 89.3158 252.881 74.6783 131.341 -172.515 264.652 47.5693 134.059 GPRESSURE: 38960 174.197 24.9214 271.155 30.8808 164.711 -158.973 207.926 83.2499 204.741 PRESSAVG: 38960 -104.163 47.6127 44.3717 19.3901 89.6934 -165.094 76.9008 8.17223 20.3766 GPRESSAVG: 38960 -104.766 44.4569 48.5578 19.4342 85.9377 -158.242 67.3037 4.40636 24.5766 TIMING: 38960 CPU: 116.035, 0.00290545/step Wall: 116.035, 0.00290544/step, 3.22827e-05 hours remaining, 206.972656 MB of memory in use. ENERGY: 38960 411.0058 1207.8927 1830.9684 60.9111 -254436.6576 29886.5188 86.8624 0.0000 13841.7595 -207110.7389 120.8835 -220952.4984 -207067.4193 120.6932 139.7587 181.2162 529598.0853 1.9689 1.9160 PRESSURE: 39000 -251.718 -12.5145 -113.139 17.8837 83.1673 -132.556 -134.782 23.7897 -208.701 GPRESSURE: 39000 -222.328 23.6142 -132.411 28.0634 134.575 -136.98 -147.399 20.4238 -165.35 PRESSAVG: 39000 -87.1549 60.233 98.0246 70.0412 78.725 -147.736 90.6301 46.8225 2.39457 GPRESSAVG: 39000 -88.5749 63.9425 97.6994 61.4772 83.2922 -153.007 93.2267 52.0261 -0.0374741 TIMING: 39000 CPU: 116.151, 0.0029069/step Wall: 116.151, 0.0029069/step, 0 hours remaining, 206.972656 MB of memory in use. ENERGY: 39000 413.0180 1226.2526 1813.6862 65.1309 -254016.8370 29543.0420 81.4285 0.0000 13847.0957 -207027.1831 120.9301 -220874.2789 -206983.8888 120.8846 -125.7506 -84.3679 529884.9769 -2.0118 -1.7734 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 -248.599 -11.2088 -110.834 19.1892 82.8846 -134.002 -132.477 22.3441 -209.685 GPRESSURE: 39000 -222.371 23.8846 -132.329 28.3336 134.858 -137.317 -147.317 20.0864 -165.682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 39000 413.0180 1226.2526 1813.6862 65.1309 -254016.8369 29543.0419 81.4285 0.0000 13846.6780 -207027.6009 120.9265 -220874.2788 -206984.1507 120.9265 -125.1330 -84.3980 529884.9769 -125.1330 -84.3980 PRESSURE: 39040 -230.543 38.5122 -5.20351 83.4009 -117.754 -84.8976 -30.4131 -33.2604 -121.079 GPRESSURE: 39040 -209.945 77.5821 33.8278 -10.2529 -40.442 -80.3039 -44.789 2.5582 -101.253 PRESSAVG: 39040 -77.3404 7.85396 83.3481 53.555 89.6794 -34.9893 65.7358 67.2886 -9.09115 GPRESSAVG: 39040 -77.8081 13.3328 86.4441 56.6755 90.0441 -33.0852 64.0358 66.4611 -8.26893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39040 CPU: 116.329, 0.00286953/step Wall: 116.329, 0.00286953/step, 0.000446371 hours remaining, 207.097656 MB of memory in use. ENERGY: 39040 417.4633 1232.2404 1804.7810 58.0690 -254131.0704 29661.0449 84.7454 0.0000 13899.0145 -206973.7120 121.3836 -220872.7265 -206929.9529 121.1842 -156.4588 -117.2132 530347.2482 1.0826 1.3223 PRESSURE: 39080 -96.0331 101.088 123.676 73.0155 -19.5907 54.2681 52.9289 -4.01492 84.9982 GPRESSURE: 39080 -52.5739 138.94 144.103 73.6972 48.8149 51.2907 97.9023 -43.5371 107.346 PRESSAVG: 39080 -52.2661 77.8125 59.0464 83.4912 67.5519 21.1419 3.64725 6.77843 -13.8512 GPRESSAVG: 39080 -51.9689 67.3631 56.2276 80.9812 68.2137 25.6677 1.60749 6.42574 -14.1035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39080 CPU: 116.443, 0.00286792/step Wall: 116.443, 0.00286791/step, 0.000414254 hours remaining, 207.097656 MB of memory in use. ENERGY: 39080 409.5146 1241.6372 1804.5478 66.8555 -254212.9805 29774.5822 85.8495 0.0000 13886.3610 -206943.6328 121.2730 -220829.9938 -206900.5635 121.3266 -10.2085 34.5291 530005.3687 0.4782 0.7138 PRESSURE: 39120 92.5221 14.1601 0.488383 -58.4013 25.7158 66.8489 6.75476 1.05134 -25.6634 GPRESSURE: 39120 151.928 -27.1609 16.8025 -56.9206 45.9687 76.0204 52.583 -50.3539 25.3583 PRESSAVG: 39120 7.23189 61.244 167.893 2.21791 45.1294 63.1724 124.172 2.76017 6.46174 GPRESSAVG: 39120 9.93402 68.6152 171.019 -2.78106 42.689 58.3231 124.274 4.65099 6.59565 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39120 CPU: 116.559, 0.00290212/step Wall: 116.559, 0.00290212/step, 0.00038695 hours remaining, 207.097656 MB of memory in use. ENERGY: 39120 419.7285 1212.5418 1819.5610 55.5726 -254278.4706 29796.3895 81.9550 0.0000 13927.3429 -206965.3792 121.6309 -220892.7221 -206920.7996 121.4049 30.8582 74.4183 529582.9717 19.6077 19.7396 PRESSURE: 39160 -248.558 156.139 4.46693 57.1242 70.4948 114.688 60.0124 51.9879 -99.1857 GPRESSURE: 39160 -216.269 168.314 11.1225 93.4062 90.6327 54.5197 97.327 43.4252 -23.0032 PRESSAVG: 39160 -116.86 66.4389 -53.7442 -19.8288 74.3422 82.6404 -14.1047 14.8838 -0.526355 GPRESSAVG: 39160 -118.436 60.5555 -59.5944 -7.36115 77.4996 82.4435 -7.08504 10.8341 -2.42746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39160 CPU: 116.675, 0.00288949/step Wall: 116.675, 0.00288949/step, 0.00035316 hours remaining, 207.097656 MB of memory in use. ENERGY: 39160 434.0233 1236.1156 1812.9803 60.8509 -254186.0410 29719.2285 82.1020 0.0000 13846.5190 -206994.2214 120.9251 -220840.7403 -206951.3833 121.3612 -92.4161 -49.5465 529934.4476 -14.3479 -14.4546 PRESSURE: 39200 -80.3211 139.778 -233.005 61.6083 -18.056 126.225 -156.169 40.5934 64.4312 GPRESSURE: 39200 -17.5371 114.745 -149.146 34.7924 16.9377 160.466 -199.061 34.8373 82.5052 PRESSAVG: 39200 -10.4729 142.045 -25.2836 46.7213 41.319 88.8193 51.0463 19.848 7.12416 GPRESSAVG: 39200 -9.12793 140.672 -22.3432 46.7034 36.8184 92.1911 50.8649 14.7652 10.1341 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39200 CPU: 116.789, 0.00285994/step Wall: 116.789, 0.00285994/step, 0.000317771 hours remaining, 207.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39200 405.8054 1234.3244 1804.3574 64.1251 -254112.0210 29634.4780 81.0752 0.0000 13916.6806 -206971.1750 121.5378 -220887.8556 -206923.1016 121.1376 -11.3153 27.3019 529900.4839 12.6567 12.6082 PRESSURE: 39240 -60.7013 -28.8374 46.5182 -59.2723 41.3284 -5.59798 12.93 -68.4831 -50.0556 GPRESSURE: 39240 -11.7637 -55.2911 42.4046 -26.6097 86.4093 -85.2187 -9.61436 -10.2734 -14.2233 PRESSAVG: 39240 -139.41 39.8416 -20.0898 -17.3071 -30.3352 20.5443 6.43937 -50.9056 109.255 GPRESSAVG: 39240 -136.252 38.3547 -22.822 -17.0147 -27.4631 23.0241 7.03775 -45.1632 103.564 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39240 CPU: 116.904, 0.00287433/step Wall: 116.904, 0.00287433/step, 0.000287433 hours remaining, 207.097656 MB of memory in use. ENERGY: 39240 413.6924 1254.9043 1818.9511 64.7663 -254358.5597 29809.9552 87.6068 0.0000 13925.1880 -206983.4955 121.6121 -220908.6835 -206939.4482 121.7765 -23.1428 20.1408 529663.7539 -20.1635 -20.0505 PRESSURE: 39280 -16.7332 240.475 119.471 251.659 108.414 131.023 14.0742 162.212 47.0347 GPRESSURE: 39280 43.5089 241.435 141.492 213.423 132.599 149.921 7.0708 192.298 82.2985 PRESSAVG: 39280 -66.0042 71.0207 110.819 64.6384 24.3254 74.642 33.509 53.3808 70.4557 GPRESSAVG: 39280 -68.5707 71.8946 122.17 54.885 26.4767 69.1785 19.5801 57.5985 71.7847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39280 CPU: 117.019, 0.00287953/step Wall: 117.019, 0.00287953/step, 0.000255958 hours remaining, 207.097656 MB of memory in use. ENERGY: 39280 397.4428 1256.4124 1799.8801 64.9430 -254176.6293 29769.0528 86.9527 0.0000 13813.6311 -206988.3143 120.6379 -220801.9454 -206946.2587 121.3301 46.2384 86.1355 529736.7889 9.5923 9.8969 PRESSURE: 39320 -68.6975 -14.91 191.505 31.1347 -65.7359 -39.9192 52.0737 32.5867 29.8048 GPRESSURE: 39320 -28.1255 -20.7138 135.544 42.9586 -30.6002 19.5032 51.8076 -50.57 73.8168 PRESSAVG: 39320 -32.4454 80.0316 153.397 112.853 42.5569 -7.1181 29.2407 50.7366 -73.8485 GPRESSAVG: 39320 -33.7338 83.3098 142.271 122.238 41.5443 -3.33825 45.0433 42.5369 -71.1804 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39320 CPU: 117.134, 0.00285433/step Wall: 117.134, 0.00285433/step, 0.000222003 hours remaining, 207.097656 MB of memory in use. ENERGY: 39320 402.9802 1221.4066 1820.1960 56.7509 -254072.7756 29603.6747 87.4492 0.0000 13906.2836 -206974.0343 121.4470 -220880.3179 -206929.5360 121.1291 -34.8762 5.0304 530208.5277 -21.2457 -21.1233 PRESSURE: 39360 3.33824 33.2999 105.214 40.5317 120.521 -80.7399 -18.2313 34.2782 -30.7733 GPRESSURE: 39360 31.7532 43.74 167.605 64.0941 163.325 -140.944 -45.0959 68.7435 18.8644 PRESSAVG: 39360 -39.3383 70.9445 192.655 92.9058 70.1215 -60.4257 60.4164 24.7676 -30.2227 GPRESSAVG: 39360 -35.571 70.8668 191.234 87.2893 67.9953 -64.7655 58.0383 31.1509 -31.8439 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39360 CPU: 117.247, 0.00283613/step Wall: 117.247, 0.00283613/step, 0.000189075 hours remaining, 207.097656 MB of memory in use. ENERGY: 39360 443.1323 1239.9658 1803.5020 62.9702 -254289.6618 29793.6371 89.9081 0.0000 13888.3548 -206968.1915 121.2905 -220856.5463 -206924.1740 121.4118 31.0287 71.3142 529842.3094 0.1868 0.1935 PRESSURE: 39400 -79.8596 41.4117 88.3725 22.7725 46.5515 -83.4389 -31.5379 5.86812 81.6704 GPRESSURE: 39400 -73.2628 100.895 190.654 63.5828 73.531 -48.0462 -72.2663 -18.4002 164.218 PRESSAVG: 39400 -37.4171 99.8676 84.0193 100.488 8.95211 -21.0763 -39.8669 96.2051 97.302 GPRESSAVG: 39400 -45.96 96.5219 92.098 100.922 16.1804 -17.1219 -44.8119 90.3726 98.0311 TIMING: 39400 CPU: 117.362, 0.00288221/step Wall: 117.362, 0.00288221/step, 0.000160123 hours remaining, 207.097656 MB of memory in use. ENERGY: 39400 426.5412 1241.2678 1808.2003 61.5808 -254226.0066 29723.1041 84.1833 0.0000 13897.8063 -206983.3228 121.3730 -220881.1291 -206942.2827 121.3531 16.1207 54.8286 529660.7692 22.9457 22.7505 PRESSURE: 39440 -168.534 173.235 138.276 159.449 -160.055 -93.7498 94.9028 -12.9785 -70.7855 GPRESSURE: 39440 -132.497 204.753 176.768 141.556 -91.552 -73.4553 125.148 -0.567905 -49.838 PRESSAVG: 39440 -51.9571 30.3865 58.6414 9.85075 -16.7817 -124.487 -22.0381 -51.5205 -25.7839 GPRESSAVG: 39440 -46.1905 35.3395 56.5019 9.73793 -21.7102 -122.906 -19.1039 -47.1424 -26.3941 TIMING: 39440 CPU: 117.476, 0.00284175/step Wall: 117.476, 0.00284175/step, 0.0001263 hours remaining, 207.097656 MB of memory in use. ENERGY: 39440 408.2597 1236.8458 1811.8876 62.9181 -254053.8565 29523.7770 81.4387 0.0000 13960.4950 -206968.2346 121.9205 -220928.7296 -206926.0867 121.4358 -133.1248 -91.2957 530372.7474 -31.5076 -31.4316 PRESSURE: 39480 -44.8002 -13.3144 -27.7567 27.8748 -232.718 68.6944 -38.6752 80.5545 0.469909 GPRESSURE: 39480 -9.67521 -15.826 -78.1831 -6.65126 -176.294 86.544 -18.172 55.4993 27.2336 PRESSAVG: 39480 -82.9694 133.607 97.7732 143.828 -32.5101 -23.9585 66.9235 36.203 167.853 GPRESSAVG: 39480 -86.4959 130.178 96.8386 143.108 -29.4714 -29.2221 67.0696 33.7856 167.584 TIMING: 39480 CPU: 117.592, 0.00288987/step Wall: 117.592, 0.00288988/step, 9.63292e-05 hours remaining, 207.097656 MB of memory in use. ENERGY: 39480 422.9631 1235.1079 1821.3112 61.3412 -254158.8582 29639.9515 85.4705 0.0000 13916.8275 -206975.8853 121.5391 -220892.7128 -206926.3027 121.6122 -92.3493 -52.9118 530045.8579 17.4578 17.2056 PRESSURE: 39520 0.459378 23.4296 31.834 73.0588 -34.2132 -52.6356 102.023 -91.1861 56.6974 GPRESSURE: 39520 57.571 6.59118 7.30517 93.4931 16.6368 -77.3297 101.587 -59.5839 77.6751 PRESSAVG: 39520 -21.3107 5.37857 -20.9066 56.319 -31.4291 -85.7035 8.91659 -100.264 67.8577 GPRESSAVG: 39520 -19.3206 9.24756 -19.4788 50.7242 -40.8183 -86.6813 3.24485 -96.6187 75.3207 TIMING: 39520 CPU: 117.707, 0.00288127/step Wall: 117.707, 0.00288127/step, 6.40282e-05 hours remaining, 207.097656 MB of memory in use. ENERGY: 39520 424.4321 1238.9070 1811.2158 66.1876 -254210.2625 29724.2226 83.8349 0.0000 13926.9092 -206934.5533 121.6272 -220861.4625 -206891.5592 121.4741 7.6479 50.6277 529580.4498 5.0393 5.0606 PRESSURE: 39560 -84.3217 63.1844 101.674 100.07 -74.797 -4.209 179.495 -48.3623 4.54559 GPRESSURE: 39560 -60.8704 39.4849 115.32 68.5954 -22.7568 4.72077 176.567 -17.2517 50.9814 PRESSAVG: 39560 -20.7807 62.7683 -9.6612 105.6 -35.5861 27.1607 65.2669 -20.9658 135.547 GPRESSAVG: 39560 -19.0521 61.5125 -13.1968 112.458 -34.3551 30.8444 67.5682 -25.049 132.557 TIMING: 39560 CPU: 117.822, 0.00288025/step Wall: 117.822, 0.00288025/step, 3.20027e-05 hours remaining, 207.097656 MB of memory in use. ENERGY: 39560 414.8096 1239.0837 1815.0122 59.7709 -254147.8300 29718.7820 94.0895 0.0000 13870.0616 -206936.2206 121.1307 -220806.2822 -206893.4919 121.5080 -51.5244 -10.8819 529863.4144 26.3935 26.3833 PRESSURE: 39600 -148.749 -84.4409 -16.9972 -50.699 87.4501 1.24222 29.1608 -12.137 -122.924 GPRESSURE: 39600 -127.508 -59.2544 -104.566 -57.4334 157.949 4.88768 97.7918 -15.391 -87.7564 PRESSAVG: 39600 -57.0579 27.6086 15.9786 64.491 70.6925 59.1524 75.6531 29.8708 -15.7178 GPRESSAVG: 39600 -58.5497 19.1399 25.238 64.8661 74.339 57.5487 72.5726 33.9653 -17.1335 TIMING: 39600 CPU: 117.937, 0.00287475/step Wall: 117.937, 0.00287475/step, 0 hours remaining, 207.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39600 419.7723 1215.4081 1799.4000 61.3423 -254254.2584 29762.5983 86.0451 0.0000 13959.9026 -206949.7896 121.9153 -220909.6922 -206903.7918 121.7839 -61.4077 -19.1049 530095.1694 -0.6944 -0.4481 TCL: Setting parameter langevintemp to 125 TCL: Setting parameter langevinpistontemp to 125 TCL: Running for 600 steps PRESSURE: 39600 -149.865 -83.5988 -19.1744 -49.8569 85.9991 0.774467 26.9835 -12.6044 -120.612 GPRESSURE: 39600 -127.891 -59.3264 -104.626 -57.5054 158.193 4.54562 97.7319 -15.7327 -87.634 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 419.7723 1215.4081 1799.4000 61.3423 -254254.2587 29762.5983 86.0451 0.0000 13959.4827 -206950.2097 121.9116 -220909.6924 -206905.0738 121.9116 -61.4927 -19.1105 530095.1694 -61.4927 -19.1105 PRESSURE: 39640 77.3186 160.946 50.7675 147.452 282.134 123.24 55.99 88.2704 -59.2396 GPRESSURE: 39640 127.071 126.982 20.9516 151.838 301.689 163.968 36.8064 72.7006 -9.97374 PRESSAVG: 39640 -66.7486 -17.5505 -14.7336 -5.61272 89.1222 65.3386 8.46062 48.7707 -118.617 GPRESSAVG: 39640 -60.9564 -7.75256 -17.9748 -0.626961 84.1335 57.68 6.49469 54.6357 -119.574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39640 CPU: 118.06, 0.00289722/step Wall: 118.06, 0.00289722/step, 0.000450679 hours remaining, 207.097656 MB of memory in use. ENERGY: 39640 399.9977 1229.4324 1815.5688 63.0830 -254112.2543 29659.7987 79.9144 0.0000 13957.9784 -206906.4809 121.8985 -220864.4594 -206861.3366 121.7994 100.0709 139.5954 529843.6262 -32.0812 -32.1324 PRESSURE: 39680 -175.966 174.504 -8.45003 121.132 -56.3327 140.726 -47.2693 59.6573 -507.549 GPRESSURE: 39680 -144.788 211.412 6.12217 117.199 1.5005 158.806 -32.2813 49.8116 -468.99 PRESSAVG: 39680 -35.1818 78.159 61.1278 34.6383 193.886 74.3236 46.4054 9.18586 -95.204 GPRESSAVG: 39680 -39.5846 74.4144 55.0245 33.7247 197.765 84.7148 52.7512 0.129362 -94.1769 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39680 CPU: 118.175, 0.00287754/step Wall: 118.175, 0.00287754/step, 0.000415645 hours remaining, 207.097656 MB of memory in use. ENERGY: 39680 441.2911 1257.7523 1801.0187 63.6284 -253928.7657 29490.5618 86.9402 0.0000 13918.4729 -206869.1004 121.5535 -220787.5733 -206822.2157 122.0203 -246.6157 -204.0926 530200.4034 21.1669 21.3345 PRESSURE: 39720 -140.857 16.4197 83.1618 -55.6186 -18.772 107.936 32.6309 12.7812 -79.2253 GPRESSURE: 39720 -109.444 14.9175 40.9015 -60.1 1.17259 53.0212 59.4298 35.3106 -1.7832 PRESSAVG: 39720 25.7674 69.9917 0.857067 13.5931 77.2285 144.189 -41.051 46.1267 -84.6678 GPRESSAVG: 39720 25.267 76.5898 -1.10903 6.79495 78.6394 145.143 -41.7458 45.722 -86.1106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39720 CPU: 118.29, 0.0028796/step Wall: 118.29, 0.0028796/step, 0.000383947 hours remaining, 207.097656 MB of memory in use. ENERGY: 39720 408.3038 1210.0787 1813.3605 62.3769 -254036.7340 29608.3332 89.1625 0.0000 14006.3827 -206838.7358 122.3212 -220845.1184 -206792.7824 122.1809 -79.6180 -36.6849 530273.0320 6.1094 5.9319 PRESSURE: 39760 -92.1393 147.966 -5.32152 29.3056 -257.962 78.6001 -30.7111 56.3039 -164.662 GPRESSURE: 39760 14.6179 142.487 -35.579 -22.1129 -251.707 20.2985 -6.32492 35.9813 -153.782 PRESSAVG: 39760 4.60242 157.406 63.6874 60.4665 -9.95039 182.06 34.2857 126.092 -4.70264 GPRESSAVG: 39760 6.50652 151.174 68.1985 57.3998 -8.16853 179.414 36.3816 129.238 -7.95288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39760 CPU: 118.404, 0.00286007/step Wall: 118.404, 0.00286007/step, 0.000349564 hours remaining, 207.097656 MB of memory in use. ENERGY: 39760 433.7799 1241.8732 1809.1671 62.1138 -254010.7276 29566.2500 88.3348 0.0000 13997.9089 -206811.2999 122.2472 -220809.2088 -206765.8105 122.3174 -171.5877 -130.2902 530521.3315 -3.3502 -3.2050 PRESSURE: 39800 118.864 210.849 -72.3329 110.517 -137.427 25.9589 -74.5552 70.7401 129.932 GPRESSURE: 39800 169.617 218.66 -77.9261 156.284 -119.975 -21.4268 -73.2134 98.1078 180.146 PRESSAVG: 39800 -49.3492 68.57 10.3745 -49.3652 -126.357 -30.9034 -8.48159 -6.347 110.648 GPRESSAVG: 39800 -51.2055 67.4836 10.0842 -42.5409 -128.979 -29.5005 -8.25714 -2.24897 114.941 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39800 CPU: 118.52, 0.00288405/step Wall: 118.52, 0.00288405/step, 0.00032045 hours remaining, 207.097656 MB of memory in use. ENERGY: 39800 410.8756 1233.2330 1811.0854 64.2385 -254128.6395 29740.6188 89.8993 0.0000 13976.4386 -206802.2503 122.0597 -220778.6889 -206757.7697 122.2069 37.1230 76.5961 529829.2128 -21.6860 -21.7477 PRESSURE: 39840 -86.1322 -0.807114 41.0454 -36.6968 -43.3391 -86.8061 27.3413 -18.3652 -6.03147 GPRESSURE: 39840 -26.0666 49.0137 52.7811 -80.6558 -31.8885 -145.369 95.5897 32.775 47.4907 PRESSAVG: 39840 -63.8297 109.469 -8.52227 44.4128 -38.881 35.6652 -8.41587 94.5123 107.006 GPRESSAVG: 39840 -60.7348 108.584 -7.50848 44.0948 -40.1204 29.1302 -8.87225 97.048 105.99 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39840 CPU: 118.635, 0.00289451/step Wall: 118.635, 0.00289451/step, 0.000289451 hours remaining, 207.097656 MB of memory in use. ENERGY: 39840 432.0580 1239.3978 1820.8896 67.0845 -254047.0167 29657.3136 90.2344 0.0000 13976.6208 -206763.4180 122.0613 -220740.0388 -206719.2010 122.3735 -45.1676 -3.4881 529542.4380 1.4319 1.7116 PRESSURE: 39880 -340.87 123.55 -75.6963 88.7578 -20.1377 -162.531 -55.8855 -85.5468 49.986 GPRESSURE: 39880 -348.265 103.593 -31.247 111.536 81.7604 -122.155 -106.346 -91.2949 72.5094 PRESSAVG: 39880 -53.2331 129.855 11.013 98.8306 -55.2772 -151.137 2.48095 -83.4358 162.422 GPRESSAVG: 39880 -55.9384 134.141 9.49953 95.239 -53.5136 -146.151 5.71765 -89.2873 163.977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39880 CPU: 118.751, 0.00288872/step Wall: 118.751, 0.00288872/step, 0.000256775 hours remaining, 207.097656 MB of memory in use. ENERGY: 39880 421.7388 1257.5867 1805.9681 65.5372 -253863.7367 29474.1164 83.6707 0.0000 13997.3842 -206757.7346 122.2426 -220755.1189 -206713.9192 122.6396 -103.6739 -64.6650 529990.8014 17.9705 18.1750 PRESSURE: 39920 -187.912 13.0936 23.9714 -50.127 -84.0084 -47.2724 64.4274 1.27463 55.2996 GPRESSURE: 39920 -169.759 4.61096 36.8894 -51.3328 -16.6865 39.7018 77.5861 -67.7728 94.3127 PRESSAVG: 39920 -134.885 57.326 3.312 6.04862 116.116 -114.169 39.3882 -36.0757 45.4788 GPRESSAVG: 39920 -136.133 61.1301 0.0506893 6.78113 119.683 -110.836 36.3584 -41.8082 43.487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39920 CPU: 118.866, 0.00287302/step Wall: 118.866, 0.00287302/step, 0.000223457 hours remaining, 207.097656 MB of memory in use. ENERGY: 39920 409.0788 1257.1778 1819.4664 61.2992 -253870.2288 29492.0876 85.3093 0.0000 14004.1233 -206741.6864 122.3015 -220745.8097 -206694.5346 122.4198 -72.2070 -30.7110 530014.8674 8.9031 9.0123 PRESSURE: 39960 -226.45 6.04381 22.5152 -8.01054 116.45 -28.2875 93.6814 18.4028 116.974 GPRESSURE: 39960 -156.751 82.3661 -16.6961 -47.1773 172.637 -8.05321 139.948 -19.1857 105.895 PRESSAVG: 39960 -99.1065 60.5168 19.0248 26.8705 32.0127 -65.2182 74.2911 -36.3405 61.3503 GPRESSAVG: 39960 -95.9459 53.4266 20.1602 34.1035 30.4707 -69.8537 73.596 -32.0839 59.8918 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39960 CPU: 118.981, 0.00287429/step Wall: 118.981, 0.00287429/step, 0.000191619 hours remaining, 207.097656 MB of memory in use. ENERGY: 39960 429.3756 1280.2163 1810.8984 64.5913 -254158.2763 29734.8511 83.3537 0.0000 14012.7830 -206742.2069 122.3771 -220754.9898 -206695.8296 122.2996 2.3249 40.5936 529569.5872 -1.9145 -1.8611 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 -146.166 89.1789 -56.3508 103.267 -172.451 61.5162 30.1459 106.102 -87.1655 GPRESSURE: 40000 -87.0484 116.171 -70.2337 54.1669 -173.578 74.1335 43.7938 119.82 -21.1844 PRESSAVG: 40000 -129.347 99.0357 -23.3927 103.478 77.3767 -23.4024 60.9774 34.3898 8.88371 GPRESSAVG: 40000 -126.814 109.285 -22.1697 92.11 78.0804 -25.1195 64.399 39.1524 6.27049 TIMING: 40000 CPU: 119.113, 0.00329551/step Wall: 119.113, 0.00329551/step, 0.000183084 hours remaining, 207.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 435.1035 1232.0856 1818.7097 62.3521 -253839.6659 29488.1366 86.9521 0.0000 14037.3057 -206679.0206 122.5913 -220716.3263 -206635.3597 122.7336 -135.2607 -93.9370 530264.6671 -14.3622 -14.1544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 PRESSURE: 40040 -30.1862 194.4 -36.0338 195.965 -41.7434 -39.2987 49.2694 -63.0655 -0.363673 GPRESSURE: 40040 31.9918 223.26 -94.0363 204.142 -19.6365 6.52683 36.9456 -91.4435 33.0646 PRESSAVG: 40040 -75.2323 82.8898 16.0836 82.44 9.49839 -42.8932 97.5674 -45.5835 71.2036 GPRESSAVG: 40040 -78.5997 79.4463 11.2617 91.0486 4.84162 -44.6666 95.9896 -47.2117 78.6496 TIMING: 40040 CPU: 119.231, 0.0029633/step Wall: 119.231, 0.0029633/step, 0.000131702 hours remaining, 207.222656 MB of memory in use. ENERGY: 40040 413.2048 1225.9110 1822.8097 62.6927 -253918.6911 29657.3962 90.7134 0.0000 13984.1407 -206661.8225 122.1270 -220645.9632 -206616.5910 122.7609 -24.0978 15.1400 530267.0948 1.8232 1.6305 PRESSURE: 40080 -314.026 203.673 -94.0498 223.273 -12.9208 60.695 -36.3052 -2.56261 -69.2463 GPRESSURE: 40080 -286.02 192.565 -113.841 186.949 31.9118 58.3119 11.1475 33.3447 -9.60918 PRESSAVG: 40080 -23.3556 128.837 -40.5906 147.953 -66.5381 38.9471 26.6247 -4.15217 95.7674 GPRESSAVG: 40080 -25.0442 122.053 -38.3791 145.256 -64.0583 40.1481 21.2973 -1.95442 94.2813 TIMING: 40080 CPU: 119.346, 0.00287309/step Wall: 119.346, 0.00287309/step, 9.57697e-05 hours remaining, 207.222656 MB of memory in use. ENERGY: 40080 428.3108 1245.1268 1823.2232 61.4442 -253986.2304 29590.9797 89.0134 0.0000 14059.6683 -206688.4640 122.7866 -220748.1324 -206642.9406 122.7095 -132.0642 -87.9058 530433.3146 1.9579 1.7263 PRESSURE: 40120 211.121 46.2099 53.6481 31.274 49.913 -82.0534 59.6201 -121.826 144.457 GPRESSURE: 40120 223.442 15.5933 -5.1532 102.991 90.6088 -74.1416 107.372 -158.535 207.224 PRESSAVG: 40120 -90.5362 186.466 -14.766 186.879 -43.0535 36.3156 19.7972 -16.1558 161.423 GPRESSAVG: 40120 -89.8045 189.083 -8.08983 188.242 -42.4847 38.4802 21.7083 -19.9321 159.953 TIMING: 40120 CPU: 119.462, 0.00288301/step Wall: 119.462, 0.00288301/step, 6.40669e-05 hours remaining, 207.222656 MB of memory in use. ENERGY: 40120 421.2795 1227.6231 1818.9790 62.9845 -254265.2883 29937.5228 85.7731 0.0000 14007.6639 -206703.4626 122.3324 -220711.1265 -206659.4240 122.7548 135.1636 173.7581 529557.6147 9.2777 9.2212 PRESSURE: 40160 -195.602 88.9525 32.1497 65.0131 74.7438 -9.92876 22.5431 41.6921 -143.934 GPRESSURE: 40160 -125.488 35.2451 -26.2187 92.6835 139.962 -47.1729 91.7987 56.4498 -149.491 PRESSAVG: 40160 -39.735 87.5954 40.0601 67.8067 43.9035 -28.2432 40.8705 -12.0386 18.8459 GPRESSAVG: 40160 -38.0106 79.2358 29.603 64.8958 45.629 -25.9231 44.6144 -16.9154 14.9618 TIMING: 40160 CPU: 119.577, 0.00288348/step Wall: 119.577, 0.00288348/step, 3.20386e-05 hours remaining, 207.222656 MB of memory in use. ENERGY: 40160 422.7195 1267.4836 1826.5864 66.5653 -253950.5488 29583.9527 84.3981 0.0000 13995.9366 -206702.9066 122.2300 -220698.8432 -206660.6586 122.5883 -88.2642 -45.0053 529774.0844 7.6715 7.5267 PRESSURE: 40200 -58.8559 78.1892 -30.8171 48.9844 -284.235 -157.75 -59.9512 -144.806 61.6542 GPRESSURE: 40200 -6.19873 120.298 -14.2115 56.8894 -245.516 -194.724 -22.498 -100.351 99.8352 PRESSAVG: 40200 -53.6749 125.377 3.60155 99.1846 21.0644 -21.7341 -21.624 5.74615 15.2784 GPRESSAVG: 40200 -56.1029 134.62 4.96576 101.688 20.9905 -21.3507 -20.3536 12.6675 17.5882 TIMING: 40200 CPU: 119.692, 0.00288847/step Wall: 119.692, 0.00288847/step, 0 hours remaining, 207.222656 MB of memory in use. ENERGY: 40200 433.6134 1254.8733 1824.8508 74.5660 -253958.1227 29534.2843 85.3351 0.0000 14079.0768 -206671.5232 122.9561 -220750.6000 -206626.4584 122.7348 -93.8122 -50.6264 529922.8403 -5.7774 -5.8414 TCL: Setting parameter langevintemp to 126 TCL: Setting parameter langevinpistontemp to 126 TCL: Running for 600 steps PRESSURE: 40200 -55.5902 78.4723 -30.2281 49.2677 -284.703 -158.922 -59.3625 -145.979 65.6135 GPRESSURE: 40200 -6.74955 120.165 -14.4329 56.7571 -245.004 -194.669 -22.7197 -100.297 100.034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 40200 433.6134 1254.8733 1824.8508 74.5660 -253958.1227 29534.2843 85.3351 0.0000 14078.6563 -206671.9435 122.9524 -220750.5999 -206627.7555 122.9524 -91.5601 -50.5733 529922.8403 -91.5601 -50.5733 LDB: ============= START OF LOAD BALANCING ============== 123.464 LDB: ============== END OF LOAD BALANCING =============== 123.464 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 123.466 PRESSURE: 40240 -198.974 59.591 62.4386 24.9298 -49.1635 56.5684 33.5651 44.8605 -20.5498 GPRESSURE: 40240 -170.864 102.008 49.2599 70.7901 -43.0627 51.7528 47.5985 24.1225 57.8722 PRESSAVG: 40240 51.3705 -15.298 36.4724 -52.5726 -53.3946 16.6592 7.05896 16.8885 75.9261 GPRESSAVG: 40240 52.3893 -15.8019 41.4356 -56.1378 -58.1248 8.83937 -0.164662 22.071 77.8748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40240 CPU: 119.818, 0.00296376/step Wall: 119.818, 0.00296376/step, 0.00046103 hours remaining, 205.363281 MB of memory in use. ENERGY: 40240 427.3181 1265.4438 1809.1443 61.6804 -253919.7979 29481.3781 86.3600 0.0000 14115.9574 -206672.5158 123.2782 -220788.4732 -206627.7943 123.0927 -89.5623 -52.0182 529861.5514 24.6340 24.0464 PRESSURE: 40280 -16.819 -7.22664 -69.0697 -28.3381 -179.936 23.1434 -61.6589 44.6923 -233.834 GPRESSURE: 40280 -30.7988 -55.0629 -79.4326 16.0527 -85.8467 10.8424 -26.9172 36.1878 -185.548 PRESSAVG: 40280 -76.2486 76.5913 -16.1154 52.6019 41.9185 42.9179 -36.6701 56.9132 41.7261 GPRESSAVG: 40280 -79.2488 72.5316 -15.5176 52.9733 46.8087 52.4452 -35.8691 51.4236 40.6906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40280 CPU: 119.933, 0.00289117/step Wall: 119.933, 0.00289118/step, 0.000417614 hours remaining, 205.566406 MB of memory in use. ENERGY: 40280 438.2051 1208.2922 1812.0659 60.2082 -253941.1125 29524.3085 94.2030 0.0000 14131.6877 -206672.1419 123.4155 -220803.8296 -206625.4753 123.1633 -143.5297 -100.7311 530019.6533 2.4653 2.7502 PRESSURE: 40320 -175.88 159.236 11.8864 177.267 56.0414 0.994305 15.5925 -5.50045 300.599 GPRESSURE: 40320 -105.798 163.915 -23.6454 194.531 107.404 -51.7406 32.4641 -2.21036 309.395 PRESSAVG: 40320 -25.3172 86.0467 -22.1759 82.6801 -41.6944 -7.54792 -9.19686 2.04091 83.6914 GPRESSAVG: 40320 -22.7554 86.9769 -23.6113 87.1274 -43.3266 -14.0702 -11.868 0.206193 83.3226 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40320 CPU: 120.048, 0.00287259/step Wall: 120.048, 0.00287259/step, 0.000383012 hours remaining, 205.566406 MB of memory in use. ENERGY: 40320 437.5080 1234.3921 1811.4431 65.5732 -254219.4519 29796.8323 90.4329 0.0000 14103.7504 -206679.5200 123.1716 -220783.2703 -206636.8285 123.2919 60.2532 103.6673 529506.7421 5.5599 5.7469 LDB: ============= START OF LOAD BALANCING ============== 123.756 LDB: Largest compute 4827 load 0.028297 is 24.7% of average load 0.114396 LDB: Average compute 0.001695 is 1.5% of average load 0.114396 LDB: TIME 123.758 LOAD: AVG 0.114396 MAX 0.163108 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.566 MB LDB: TIME 123.758 LOAD: AVG 0.114396 MAX 0.163108 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.57 MB LDB: TIME 123.758 LOAD: AVG 0.114396 MAX 0.163108 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 123.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 123.764 PRESSURE: 40360 -102.128 58.3101 -20.746 112.497 -132.42 56.9289 50.895 76.8784 -62.6124 GPRESSURE: 40360 -75.018 90.9459 1.06231 107.406 -94.3474 71.1921 75.8317 83.7147 0.65522 PRESSAVG: 40360 -125.857 75.6436 -18.0008 115.92 -25.656 10.3934 22.4702 7.74409 131.748 GPRESSAVG: 40360 -125.349 78.9375 -17.1413 108.935 -31.4312 9.33316 28.7845 8.28164 137.199 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40360 CPU: 120.175, 0.00317854/step Wall: 120.175, 0.00317854/step, 0.000388488 hours remaining, 206.183594 MB of memory in use. ENERGY: 40360 415.4668 1237.8274 1820.4631 66.2471 -253731.0620 29411.5806 87.3042 0.0000 14042.9777 -206649.1951 122.6408 -220692.1728 -206601.5139 122.8203 -99.0533 -56.2367 529997.2044 -6.5883 -6.5271 PRESSURE: 40400 -223.06 -57.889 -91.9711 -9.68115 -35.7125 -40.1936 8.19425 59.7983 185.72 GPRESSURE: 40400 -190.545 -49.4173 -60.6051 -25.5004 17.6799 -1.94079 -24.8376 51.9102 217.668 PRESSAVG: 40400 -21.0924 -9.42063 -59.1722 48.0967 -7.37777 35.8175 36.1171 103.09 73.0644 GPRESSAVG: 40400 -26.6438 -10.8611 -54.9241 53.5058 -1.87422 39.4156 32.6762 106.449 72.9729 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40400 CPU: 120.291, 0.0029009/step Wall: 120.291, 0.0029009/step, 0.000322322 hours remaining, 206.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40400 399.7960 1250.4706 1811.3676 65.8355 -254011.3723 29611.6054 88.6261 0.0000 14176.2049 -206607.4660 123.8043 -220783.6710 -206559.7809 123.0055 -24.3508 14.9345 529506.8556 14.8647 14.8183 PRESSURE: 40440 -66.7027 25.9791 47.7624 52.7707 35.3605 -39.6115 126.486 91.9259 -52.0521 GPRESSURE: 40440 -16.9523 54.8177 100.22 85.1792 81.1188 -27.7591 84.7503 106.149 -22.7545 PRESSAVG: 40440 -101.965 55.6532 54.8519 90.7038 0.249239 -46.3601 144.819 75.2366 136.413 GPRESSAVG: 40440 -100.454 57.6113 44.6071 91 1.15883 -41.3149 149.178 72.6063 134.166 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40440 CPU: 120.407, 0.00288995/step Wall: 120.407, 0.00288995/step, 0.000288995 hours remaining, 206.253906 MB of memory in use. ENERGY: 40440 437.0564 1239.6145 1818.8093 63.0010 -253971.0443 29651.9718 79.5345 0.0000 14116.6622 -206564.3946 123.2843 -220681.0568 -206519.0653 123.3793 -27.7981 13.8040 529669.7784 11.5655 11.6238 PRESSURE: 40480 -24.4249 57.2912 26.7218 9.62129 -16.0675 33.7288 68.7176 20.2503 -157.778 GPRESSURE: 40480 19.424 12.3675 16.8137 43.0966 43.2521 -8.75515 57.4804 41.157 -139.736 PRESSAVG: 40480 -90.3999 -3.97066 -20.326 -8.0813 69.6365 8.37018 41.3671 63.8329 11.3804 GPRESSAVG: 40480 -87.3247 -6.89697 -14.6223 -9.65071 70.6531 6.50577 41.9305 62.6401 7.46224 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40480 CPU: 120.522, 0.00286558/step Wall: 120.522, 0.00286558/step, 0.000254718 hours remaining, 206.253906 MB of memory in use. ENERGY: 40480 414.3232 1255.6787 1812.5136 69.4163 -254104.5702 29725.5185 86.4789 0.0000 14211.6980 -206528.9431 124.1143 -220740.6410 -206485.3858 123.3258 -66.0903 -25.6868 529901.4492 -3.1277 -3.0698 PRESSURE: 40520 -185.132 50.3808 113.098 -24.07 8.53619 -41.8501 164.369 -106.227 -41.4855 GPRESSURE: 40520 -140.019 97.8722 100.986 -73.7824 48.9757 -73.4496 140.82 -122.585 -5.36806 PRESSAVG: 40520 -41.1543 137.24 31.6454 66.9676 152.755 49.715 74.8065 10.128 -116.076 GPRESSAVG: 40520 -42.1616 140.841 28.6373 63.7245 152.706 44.9725 68.306 8.60496 -115.485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40520 CPU: 120.638, 0.00290908/step Wall: 120.638, 0.00290908/step, 0.000226262 hours remaining, 206.253906 MB of memory in use. ENERGY: 40520 409.3189 1274.9070 1815.2305 64.3446 -253808.2822 29518.2847 87.8678 0.0000 14126.4734 -206511.8553 123.3700 -220638.3286 -206464.6270 123.7881 -72.6937 -32.1370 530014.1484 -1.4918 -1.6471 PRESSURE: 40560 -192.381 101.457 -142.126 26.2646 -125.238 4.9098 -123.345 -51.7846 -94.6426 GPRESSURE: 40560 -187.484 56.5633 -65.5423 70.5674 -75.6136 36.5933 -147.433 -45.6734 -15.7148 PRESSAVG: 40560 -135.91 131.056 -88.5423 56.5676 48.7993 41.4154 -46.2022 -40.9589 99.7069 GPRESSAVG: 40560 -137.208 124.084 -86.7944 61.3154 47.0122 43.2097 -50.7804 -41.3167 103.188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40560 CPU: 120.754, 0.0028963/step Wall: 120.754, 0.0028963/step, 0.000193087 hours remaining, 206.253906 MB of memory in use. ENERGY: 40560 412.8828 1303.5110 1821.6556 66.7473 -253726.8388 29323.1960 89.0886 0.0000 14213.0540 -206496.7035 124.1261 -220709.7575 -206451.3544 123.8992 -137.4204 -92.9374 529946.3053 4.1988 4.3309 PRESSURE: 40600 -401.935 164.941 -103.476 106.414 -230.616 -74.4406 -62.4417 -15.3145 -180.491 GPRESSURE: 40600 -364.288 206.195 -165.357 155.904 -194.383 -55.3268 -18.5478 -15.942 -129.727 PRESSAVG: 40600 -53.3587 82.4459 -104.583 18.1184 8.56315 21.4982 -81.468 40.0893 89.3691 GPRESSAVG: 40600 -50.5709 86.4206 -104.3 15.2115 9.10982 19.6301 -79.551 47.6502 86.0075 TIMING: 40600 CPU: 120.869, 0.00287191/step Wall: 120.869, 0.00287192/step, 0.000159551 hours remaining, 206.253906 MB of memory in use. ENERGY: 40600 435.8494 1266.1419 1829.9652 73.3129 -253491.0248 29199.4293 88.4810 0.0000 14084.1883 -206513.6568 123.0007 -220597.8451 -206469.4354 123.9490 -271.0140 -229.4659 530146.3165 14.8578 14.8488 PRESSURE: 40640 -91.3679 49.3752 -21.5336 32.028 87.1858 -141.769 14.7686 -61.2101 -44.5852 GPRESSURE: 40640 -58.4831 67.7474 -52.3923 13.0968 140.1 -135.702 28.7134 -58.9184 -7.64015 PRESSAVG: 40640 -16.4152 156.842 -62.0831 119.144 -47.3233 -90.0693 -20.869 -21.9302 56.4315 GPRESSAVG: 40640 -18.062 157.957 -69.3124 127.58 -46.2448 -86.2057 -15.0437 -31.1266 57.4406 TIMING: 40640 CPU: 120.984, 0.00288841/step Wall: 120.984, 0.00288841/step, 0.000128374 hours remaining, 206.253906 MB of memory in use. ENERGY: 40640 434.5456 1240.8744 1814.5619 65.2073 -253931.6073 29631.4073 83.8229 0.0000 14163.6543 -206497.5336 123.6947 -220661.1879 -206450.6578 123.6425 -16.2558 24.6588 529515.3630 -2.4357 -2.2888 PRESSURE: 40680 26.0948 61.922 89.8916 49.8515 -66.697 -29.5902 65.435 -4.54808 -69.5236 GPRESSURE: 40680 81.3302 73.1213 147.595 43.8904 -7.74114 -9.40202 -47.0622 -14.546 -71.0272 PRESSAVG: 40680 -67.8491 88.6566 -55.4201 68.1617 109.066 -53.6936 -44.4091 2.95173 -26.6432 GPRESSAVG: 40680 -64.1331 94.1475 -51.6274 60.7062 106.384 -53.2373 -50.518 5.40115 -27.8204 TIMING: 40680 CPU: 121.1, 0.00288626/step Wall: 121.1, 0.00288626/step, 9.62087e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 40680 410.0277 1247.1630 1819.1159 72.8271 -253915.2584 29614.8702 83.3142 0.0000 14150.6429 -206517.2975 123.5811 -220667.9404 -206471.0477 123.5383 -36.7086 0.8540 529703.6313 4.8578 4.8100 PRESSURE: 40720 -124.862 76.6163 27.1215 73.5334 -89.5519 2.23183 -39.9441 65.4441 -108.305 GPRESSURE: 40720 -81.2892 71.899 108.932 45.4912 -22.7659 9.8926 -105.598 25.9249 -86.1139 PRESSAVG: 40720 -34.508 61.6423 61.5095 60.7327 40.8229 28.2889 14.2684 67.8333 -7.69335 GPRESSAVG: 40720 -34.1965 56.6564 67.8844 62.7667 41.1574 27.637 12.746 71.711 -7.53371 TIMING: 40720 CPU: 121.214, 0.00285489/step Wall: 121.214, 0.00285489/step, 6.3442e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 40720 433.5697 1254.0348 1806.4196 63.4475 -253788.2073 29501.9357 82.1372 0.0000 14142.5768 -206504.0859 123.5106 -220646.6627 -206457.0722 123.6406 -107.5731 -63.3897 530037.6211 -0.4595 -0.1909 PRESSURE: 40760 -146.371 40.0458 150.923 68.9344 -84.6819 57.9371 81.9143 32.2594 -141.712 GPRESSURE: 40760 -86.1424 52.7823 154.904 83.2213 -74.256 56.0355 58.5851 -12.1157 -84.6274 PRESSAVG: 40760 17.6009 9.13832 128.936 25.4777 -41.4936 36.5759 60.7159 60.51 -28.6778 GPRESSAVG: 40760 16.476 8.60357 124.521 25.1453 -44.0706 33.3667 70.4693 56.3482 -24.9614 TIMING: 40760 CPU: 121.329, 0.00287818/step Wall: 121.329, 0.00287818/step, 3.19798e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 40760 423.2691 1258.3933 1810.9182 65.8238 -254004.1247 29609.8623 82.5131 0.0000 14225.6106 -206527.7344 124.2358 -220753.3450 -206482.6415 123.9170 -124.2550 -81.6753 529494.8137 -17.5235 -17.5187 PRESSURE: 40800 48.6144 -25.6143 -33.756 16.5572 8.11429 136.476 -107.753 74.6914 21.272 GPRESSURE: 40800 106.922 3.31755 -42.3321 -38.8006 53.4801 250.645 -87.7154 14.5604 44.7923 PRESSAVG: 40800 14.7481 0.608701 98.8204 38.9814 60.9678 93.6614 22.2235 51.0484 -38.6352 GPRESSAVG: 40800 10.6004 -0.795095 100.148 40.1922 62.4586 96.1909 19.9035 48.9537 -36.0802 TIMING: 40800 CPU: 121.444, 0.00288031/step Wall: 121.444, 0.0028803/step, 0 hours remaining, 206.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40800 404.4828 1239.8683 1817.2944 63.8386 -254083.0811 29732.8604 87.5339 0.0000 14186.2036 -206550.9990 123.8916 -220737.2027 -206505.5030 123.9090 26.0003 68.3982 529399.7548 12.3602 12.3262 TCL: Setting parameter langevintemp to 127 TCL: Setting parameter langevinpistontemp to 127 TCL: Running for 600 steps PRESSURE: 40800 49.7442 -26.0479 -33.9889 16.1234 8.22803 137.531 -107.987 75.7468 22.4078 GPRESSURE: 40800 106.825 3.54764 -42.3258 -38.5708 53.6154 250.633 -87.7096 14.5493 44.3976 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 404.4828 1239.8683 1817.2944 63.8386 -254083.0817 29732.8604 87.5339 0.0000 14185.7778 -206551.4255 123.8879 -220737.2033 -206504.6357 123.8879 26.7933 68.2793 529399.7548 26.7933 68.2793 PRESSURE: 40840 -169.583 25.3456 -25.4196 45.8727 244.758 90.1068 -68.8242 63.2363 130.457 GPRESSURE: 40840 -118.514 74.543 -15.6978 70.3251 268.629 37.6697 24.2496 71.9129 175.655 PRESSAVG: 40840 -92.6854 70.0294 -7.68939 96.567 73.1179 59.9585 -62.2823 12.9201 -50.8581 GPRESSAVG: 40840 -90.9905 70.1591 -7.22854 99.9335 75.0296 59.4602 -69.1246 13.0472 -53.6842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40840 CPU: 121.565, 0.00286681/step Wall: 121.565, 0.00286681/step, 0.000445948 hours remaining, 206.253906 MB of memory in use. ENERGY: 40840 411.2453 1248.0143 1805.6483 59.1760 -254284.7064 29878.3775 78.7671 0.0000 14269.3606 -206534.1173 124.6179 -220803.4779 -206486.9190 123.4946 68.5440 108.5899 529393.8617 -23.4752 -23.2150 PRESSURE: 40880 -35.9608 150.954 -87.0197 126.633 -103.681 -72.9 -32.2708 -69.6725 -69.3044 GPRESSURE: 40880 31.0785 168.716 -95.6752 116.086 -58.3031 -80.436 -55.4832 -42.6923 -65.757 PRESSAVG: 40880 -20.9737 51.0845 -77.16 50.1825 74.6625 -9.19844 -73.7577 -29.1973 -56.54 GPRESSAVG: 40880 -20.0933 52.7953 -82.0813 45.1439 75.1341 -8.38022 -64.7234 -22.3443 -58.422 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40880 CPU: 121.68, 0.00286984/step Wall: 121.68, 0.00286984/step, 0.000414532 hours remaining, 206.253906 MB of memory in use. ENERGY: 40880 418.7588 1241.5936 1814.5297 67.2667 -253732.6591 29479.9875 80.4433 0.0000 14124.8707 -206505.2088 123.3560 -220630.0796 -206461.4690 123.8183 -69.6486 -30.9939 529692.7410 -0.9504 -1.1271 PRESSURE: 40920 -131.333 193.917 -116.384 175.224 -25.7648 6.05492 -19.8901 30.9382 -45.6426 GPRESSURE: 40920 -77.9381 178.96 -95.0219 225.981 -0.843411 -44.3248 25.4693 40.4137 0.453712 PRESSAVG: 40920 -41.8097 68.8039 -51.6536 50.0557 -25.6242 -45.6247 35.672 -25.2442 78.4923 GPRESSAVG: 40920 -40.1756 64.7156 -53.9133 51.157 -23.538 -49.2462 36.4519 -24.2968 75.5317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40920 CPU: 121.795, 0.00286003/step Wall: 121.795, 0.00286003/step, 0.000381338 hours remaining, 206.253906 MB of memory in use. ENERGY: 40920 425.4483 1246.2384 1812.5042 71.2817 -253724.0183 29470.3570 84.1557 0.0000 14144.3417 -206469.6914 123.5261 -220614.0330 -206425.8618 123.9204 -67.5801 -26.1093 529766.8843 3.6861 3.9393 PRESSURE: 40960 -145.185 -50.4663 63.0592 -67.7058 154.346 -75.3321 57.1557 -26.1401 -106.578 GPRESSURE: 40960 -67.21 -39.6431 36.5908 -41.637 172.364 -22.8189 62.8855 -43.5549 -72.4546 PRESSAVG: 40960 -94.8727 161.795 6.0885 139.94 21.9763 13.5289 58.8277 51.3436 46.2057 GPRESSAVG: 40960 -93.7882 167.262 10.2644 139.815 19.5928 15.1477 48.3799 51.5255 47.7484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40960 CPU: 121.91, 0.00288757/step Wall: 121.91, 0.00288757/step, 0.000352926 hours remaining, 206.253906 MB of memory in use. ENERGY: 40960 429.7847 1252.1427 1808.6458 67.2987 -254029.1873 29654.3081 86.0230 0.0000 14257.8096 -206473.1748 124.5170 -220730.9844 -206428.5972 124.1781 -32.4721 10.8999 529365.1858 -8.8969 -8.8157 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 187.966 130.362 259.703 120.217 14.145 29.4598 134.841 -1.73531 60.818 GPRESSURE: 41000 184.101 178.302 204.478 70.431 105.505 41.5088 55.3535 28.6444 100.445 PRESSAVG: 41000 40.1073 39.1123 157.81 16.9572 82.0751 32.518 89.281 38.1244 -79.7223 GPRESSAVG: 41000 35.5261 43.6894 154.336 10.7949 85.8624 34.3667 94.0643 33.8487 -78.883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41000 CPU: 122.057, 0.00366281/step Wall: 122.057, 0.00366281/step, 0.000406978 hours remaining, 206.253906 MB of memory in use. ENERGY: 41000 396.4003 1255.5500 1816.6674 61.2245 -254053.0733 29752.0081 86.0822 0.0000 14208.5322 -206476.6085 124.0866 -220685.1407 -206431.6766 123.9715 87.6430 130.0170 529291.8290 14.1534 14.1685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 PRESSURE: 41040 -293.769 -31.4445 169.025 -16.0242 9.42552 150.995 -7.49789 89.5446 -156.444 GPRESSURE: 41040 -280.909 14.6192 60.239 -38.5282 58.193 205.719 76.8921 93.9076 -93.9076 PRESSAVG: 41040 9.83423 89.7642 144.479 100.794 0.383667 60.0831 -16.9824 12.1441 -73.1676 GPRESSAVG: 41040 10.2867 91.019 145.612 107.75 -1.69122 57.6481 -15.2267 14.574 -71.7846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41040 CPU: 122.176, 0.00297296/step Wall: 122.176, 0.00297297/step, 0.000297297 hours remaining, 206.253906 MB of memory in use. ENERGY: 41040 424.9437 1239.1034 1816.3492 66.9096 -253653.1339 29422.7173 89.0598 0.0000 14127.2683 -206466.7826 123.3769 -220594.0509 -206423.3440 124.2559 -146.9292 -105.5411 530037.1848 -20.9832 -21.0631 PRESSURE: 41080 47.5001 -88.5499 21.6624 -56.712 -25.2895 -45.5766 -31.3924 -115.397 -34.6396 GPRESSURE: 41080 78.187 -114.538 13.2432 -1.61861 19.6392 -86.9859 20.6995 -19.5749 22.8022 PRESSAVG: 41080 -40.5807 -20.8982 116.27 -0.0234234 41.8581 102.14 3.94237 33.1832 40.4171 GPRESSAVG: 41080 -39.8439 -23.2904 119.746 0.359582 40.5734 104.345 3.31267 32.7042 41.1536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41080 CPU: 122.29, 0.00287018/step Wall: 122.29, 0.00287018/step, 0.000255127 hours remaining, 206.253906 MB of memory in use. ENERGY: 41080 415.2429 1259.7141 1813.3970 57.8272 -253974.9094 29633.4634 90.3622 0.0000 14263.6970 -206441.2056 124.5684 -220704.9026 -206393.2380 123.8722 -4.1430 40.2095 529624.0996 13.8982 13.9610 PRESSURE: 41120 -229.25 128.966 -84.8728 145.759 2.39541 162.83 -106.147 123.124 199.02 GPRESSURE: 41120 -169.109 63.3634 -90.7411 113.312 51.7917 166.838 -105.148 181.868 209.613 PRESSAVG: 41120 -80.4539 -29.1669 -17.946 -0.704414 68.4126 73.5137 -43.7143 21.0132 -9.05598 GPRESSAVG: 41120 -79.2502 -35.017 -20.6451 -2.01481 68.2841 65.833 -38.2462 24.1237 -10.6363 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41120 CPU: 122.405, 0.00287486/step Wall: 122.405, 0.00287486/step, 0.0002236 hours remaining, 206.253906 MB of memory in use. ENERGY: 41120 412.3135 1255.4191 1828.1950 63.5625 -253887.6062 29562.2702 88.9928 0.0000 14245.3263 -206431.5269 124.4080 -220676.8532 -206386.0465 124.2728 -9.2781 30.7652 529179.6415 -7.0324 -7.2008 PRESSURE: 41160 44.3584 -26.7506 23.6937 -3.33434 -13.933 -54.4982 12.5175 -39.1871 230.651 GPRESSURE: 41160 81.2618 -98.3585 73.53 24.2006 27.7999 -43.0505 -57.6023 -33.3245 262.108 PRESSAVG: 41160 -44.4354 -45.3161 -5.10234 -30.3024 -62.8302 82.0562 -18.6283 71.3621 88.692 GPRESSAVG: 41160 -42.3459 -49.6805 1.56089 -31.1819 -63.3999 91.7424 -23.7413 63.1151 87.0088 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41160 CPU: 122.52, 0.00285495/step Wall: 122.52, 0.00285495/step, 0.00019033 hours remaining, 206.253906 MB of memory in use. ENERGY: 41160 424.6440 1268.6333 1808.4984 57.6994 -254009.3798 29702.3234 88.5451 0.0000 14232.4890 -206426.5472 124.2959 -220659.0362 -206383.0799 124.1520 87.0256 123.7234 529266.9290 -6.1912 -6.2457 PRESSURE: 41200 -148.615 80.9987 -162.395 85.326 121.43 -35.2044 -130.493 31.9867 -78.2834 GPRESSURE: 41200 -95.2924 51.1778 -172.601 116.81 163.438 -63.4092 -65.405 111.179 -52.9282 PRESSAVG: 41200 -137.618 60.3825 -23.256 77.3067 44.5629 -35.1043 -11.3684 0.648996 99.3197 GPRESSAVG: 41200 -136.832 65.2929 -27.5784 74.0124 43.6935 -44.3563 -9.95013 8.55126 99.6937 TIMING: 41200 CPU: 122.634, 0.0028659/step Wall: 122.634, 0.0028659/step, 0.000159217 hours remaining, 206.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41200 427.0410 1263.9395 1814.3585 60.2699 -253888.6100 29559.8335 86.6936 0.0000 14261.0942 -206415.3798 124.5457 -220676.4739 -206369.7247 124.5456 -35.1561 5.0725 529478.8558 2.0881 2.1849 PRESSURE: 41240 -136.066 -15.5715 -30.6768 -33.1952 -168.815 -41.9835 48.5607 56.7512 -44.7584 GPRESSURE: 41240 -97.2 28.6151 -30.7709 -60.8624 -118.538 -62.7171 63.686 147.775 -0.902486 PRESSAVG: 41240 -50.7247 11.8425 -114.235 2.68579 42.7987 -16.952 -63.8871 65.8053 -33.1809 GPRESSAVG: 41240 -51.3155 13.253 -106.169 4.56399 46.0167 -11.9145 -67.4137 64.3658 -36.2127 TIMING: 41240 CPU: 122.75, 0.00288851/step Wall: 122.75, 0.00288851/step, 0.000128378 hours remaining, 206.253906 MB of memory in use. ENERGY: 41240 421.5182 1235.7302 1811.2502 65.0594 -253617.9623 29397.9600 83.2033 0.0000 14222.4508 -206380.7901 124.2082 -220603.2409 -206335.2574 124.3201 -116.5467 -72.2135 530238.4171 -13.7023 -13.8371 PRESSURE: 41280 -116.852 166.914 -91.8472 137.391 43.8912 -16.7796 -34.2961 86.8627 -85.1707 GPRESSURE: 41280 -30.4027 133.869 -122.968 165.208 49.6732 44.4413 28.257 42.11 -50.5946 PRESSAVG: 41280 -104.34 133.562 -87.9236 107.29 91.2829 2.98901 -13.8733 106.734 -7.47575 GPRESSAVG: 41280 -106.702 129.667 -96.7789 114.618 91.6444 4.91895 -2.33649 101.299 -5.87397 TIMING: 41280 CPU: 122.865, 0.00289042/step Wall: 122.865, 0.00289042/step, 9.63474e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 41280 415.7726 1274.3616 1810.9768 66.7102 -253841.1525 29558.1681 83.7817 0.0000 14228.0615 -206403.3199 124.2572 -220631.3814 -206360.7024 123.9358 -52.7106 -10.4414 530117.4265 -6.8444 -6.9771 PRESSURE: 41320 16.1569 -22.3688 38.7148 -37.226 -9.93822 -22.454 92.4206 55.0043 50.422 GPRESSURE: 41320 84.5595 -32.1989 84.6363 -25.8839 27.7962 -21.5177 115.453 75.3728 57.844 PRESSAVG: 41320 -9.72972 70.4611 -37.4097 49.1275 -5.19104 8.62094 15.1121 101.591 18.3718 GPRESSAVG: 41320 -9.50457 68.2504 -32.0721 44.7178 -6.51164 2.48698 8.00015 104.171 19.8801 TIMING: 41320 CPU: 122.981, 0.00289967/step Wall: 122.981, 0.00289967/step, 6.44371e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 41320 439.5060 1238.1754 1799.1043 63.6937 -254004.5335 29781.0336 80.5359 0.0000 14205.2560 -206397.2286 124.0580 -220602.4846 -206349.9694 124.1920 18.8802 56.7332 530090.6974 1.1503 1.2880 PRESSURE: 41360 2.1832 79.4565 46.281 39.7788 34.0759 -94.842 88.2132 -38.2661 31.7296 GPRESSURE: 41360 67.0037 36.9993 11.9881 74.2428 47.3881 -95.7728 68.9301 0.855796 80.8974 PRESSAVG: 41360 -32.7135 108.901 -39.4797 79.4568 -30.9754 -37.2512 13.4911 22.2355 -15.6923 GPRESSAVG: 41360 -30.2856 114.481 -35.0614 81.0176 -30.4478 -27.023 5.57132 20.1854 -19.018 TIMING: 41360 CPU: 123.097, 0.00288085/step Wall: 123.097, 0.00288085/step, 3.20095e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 41360 422.2030 1263.3533 1815.9930 63.6597 -254016.6992 29718.7525 81.7405 0.0000 14287.4016 -206363.5955 124.7754 -220650.9971 -206314.9176 124.5757 22.6629 65.0964 529734.9551 -26.4604 -26.5838 PRESSURE: 41400 -175.895 7.5103 -20.614 -24.762 -168.127 -32.6466 -18.6065 -16.9207 61.6205 GPRESSURE: 41400 -108.054 11.8555 -30.9873 -52.1563 -109.54 -23.1224 -50.9384 -1.68343 53.6764 PRESSAVG: 41400 71.48 63.6856 -10.5184 29.2508 24.0623 -3.72469 14.549 34.2704 -54.5963 GPRESSAVG: 41400 71.4879 65.4129 -17.2397 21.3468 19.0721 -11.8648 18.9727 38.5335 -49.8237 TIMING: 41400 CPU: 123.211, 0.0028586/step Wall: 123.211, 0.0028586/step, 0 hours remaining, 206.253906 MB of memory in use. ENERGY: 41400 427.7992 1282.8241 1806.7147 64.3569 -253687.9752 29399.2583 83.3091 0.0000 14273.6914 -206350.0214 124.6557 -220623.7128 -206305.7194 124.4701 -94.1337 -54.6393 530027.2092 13.6487 13.5788 TCL: Setting parameter langevintemp to 128 TCL: Setting parameter langevinpistontemp to 128 TCL: Running for 600 steps PRESSURE: 41400 -175.806 8.88911 -21.2074 -23.3834 -166.294 -31.691 -19.1999 -15.965 59.9956 GPRESSURE: 41400 -108.157 11.8095 -31.0924 -52.2024 -109.579 -23.0625 -51.0436 -1.62339 53.5073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 41400 427.7992 1282.8241 1806.7147 64.3569 -253687.9752 29399.2583 83.3091 0.0000 14273.2639 -206350.4489 124.6520 -220623.7128 -206304.7855 124.6520 -94.0349 -54.7428 530027.2092 -94.0349 -54.7428 PRESSURE: 41440 -143.255 87.6072 20.4685 45.4147 -132.179 -115.461 -25.0674 -87.4216 -108.418 GPRESSURE: 41440 -123.108 121.682 42.5082 39.4445 -111.303 -125.381 -34.0678 -72.9058 -20.3097 PRESSAVG: 41440 -43.5701 73.4447 39.4335 45.3526 -49.2919 -26.6679 18.1986 -9.62437 93.1438 GPRESSAVG: 41440 -46.1315 63.1862 37.6239 57.0912 -47.7081 -15.9977 25.3633 -17.4043 93.2762 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41440 CPU: 123.332, 0.0028688/step Wall: 123.332, 0.0028688/step, 0.000446258 hours remaining, 206.253906 MB of memory in use. ENERGY: 41440 429.6866 1264.5558 1817.4364 67.3666 -253763.0034 29491.0648 84.8699 0.0000 14288.9246 -206319.0987 124.7887 -220608.0233 -206272.2396 124.7068 -127.9506 -84.9067 529794.6657 0.0939 -0.1878 PRESSURE: 41480 -91.5701 58.0483 -82.1754 24.6347 -122.421 -61.9404 -96.3275 -26.6293 -106.779 GPRESSURE: 41480 -58.3843 127.199 -103.531 -64.4724 -86.5815 -35.6759 -114.994 -61.6692 -56.948 PRESSAVG: 41480 -35.2216 100.461 64.0846 54.9603 -4.5299 -66.7564 26.4232 -35.3016 0.114247 GPRESSAVG: 41480 -35.0047 113.028 66.5559 40.7495 -2.4074 -73.1435 16.6825 -33.9651 -1.60118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41480 CPU: 123.447, 0.00286235/step Wall: 123.447, 0.00286235/step, 0.000413451 hours remaining, 206.253906 MB of memory in use. ENERGY: 41480 422.3842 1259.6851 1814.6024 63.6534 -253767.8089 29506.6126 88.3618 0.0000 14323.3280 -206289.1815 125.0892 -220612.5095 -206245.5457 124.6384 -106.9234 -67.3046 529565.0035 -13.2124 -13.0044 PRESSURE: 41520 39.4096 139.579 2.8352 151.351 336.569 40.0002 29.6851 53.2137 18.7768 GPRESSURE: 41520 73.4734 165.46 -22.0427 140.415 369.58 84.0465 25.6227 96.949 76.7481 PRESSAVG: 41520 -57.7373 52.5816 -83.3691 42.678 42.4766 1.17838 -63.8975 28.103 -15.5098 GPRESSAVG: 41520 -55.4044 50.4809 -85.5528 47.3867 38.2736 1.15059 -66.3194 34.5275 -13.3483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41520 CPU: 123.563, 0.00290849/step Wall: 123.563, 0.00290849/step, 0.000387798 hours remaining, 206.253906 MB of memory in use. ENERGY: 41520 426.0202 1281.8683 1814.1938 63.2487 -254236.0133 29866.5169 88.0052 0.0000 14430.2965 -206265.8638 126.0234 -220696.1602 -206219.7292 124.9867 131.5851 173.2672 529445.4317 -10.2568 -10.1597 PRESSURE: 41560 0.804327 -10.8329 -132.851 18.8682 16.9215 59.4077 -65.2108 52.217 -170.363 GPRESSURE: 41560 35.1577 10.7996 -106.852 1.94561 51.9328 125.443 -59.3051 65.5198 -120.692 PRESSAVG: 41560 -78.529 9.65306 -39.1618 36.9518 135.289 45.7081 0.229754 45.7279 1.37362 GPRESSAVG: 41560 -77.8643 11.3604 -42.4607 41.784 133.744 50.254 8.53969 41.1076 1.94044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41560 CPU: 123.679, 0.00289339/step Wall: 123.679, 0.00289339/step, 0.000353637 hours remaining, 206.253906 MB of memory in use. ENERGY: 41560 445.5082 1277.9444 1827.7651 73.8173 -253896.6403 29607.8526 84.1974 0.0000 14341.3391 -206238.2161 125.2465 -220579.5553 -206191.5506 125.0903 -50.8791 -11.2006 529903.4693 19.3780 19.2733 PRESSURE: 41600 -162.424 155.649 -45.8448 129.588 -116.968 16.6633 1.00448 19.879 46.2575 GPRESSURE: 41600 -103.833 167.616 -57.9311 124.185 -114.315 22.1573 -13.4952 -5.02071 110.497 PRESSAVG: 41600 -27.4428 97.2291 -78.0256 96.8709 6.96737 -10.3736 -12.2153 -10.5091 16.5246 GPRESSAVG: 41600 -25.5595 93.2917 -76.6305 90.374 7.7714 -12.6753 -13.8125 -6.6733 14.2364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41600 CPU: 123.795, 0.00289452/step Wall: 123.795, 0.00289452/step, 0.000321613 hours remaining, 206.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41600 425.1739 1279.1909 1803.9698 73.4785 -253692.5215 29422.4309 79.7869 0.0000 14390.4525 -206218.0379 125.6754 -220608.4904 -206174.4602 125.2579 -77.7114 -35.8839 530035.3260 -1.3169 -1.1839 PRESSURE: 41640 -153.146 137.23 21.0612 122.321 -242.942 105.992 58.1835 126.976 -52.4775 GPRESSURE: 41640 -119.289 169.813 27.5419 66.024 -183.319 126.96 42.6208 89.923 -23.318 PRESSAVG: 41640 3.1371 98.4846 -72.1181 81.1117 10.7136 10.7342 -32.8021 21.227 10.5992 GPRESSAVG: 41640 0.831591 104.652 -78.1562 80.68 8.85089 9.83081 -29.6762 14.0671 13.7248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41640 CPU: 123.909, 0.00286845/step Wall: 123.909, 0.00286845/step, 0.000286845 hours remaining, 206.253906 MB of memory in use. ENERGY: 41640 423.8627 1280.0839 1819.9441 62.5107 -253524.3081 29301.3081 84.9504 0.0000 14347.6203 -206204.0279 125.3013 -220551.6482 -206153.7258 125.0709 -149.5218 -108.6422 530104.6790 8.1500 7.8024 PRESSURE: 41680 -152.331 46.1497 16.5886 26.4313 31.3625 -22.3967 -5.77132 -17.0844 -65.7837 GPRESSURE: 41680 -92.0493 69.2468 -13.8864 -6.16882 63.7876 -29.3396 -44.1047 6.7696 -37.994 PRESSAVG: 41680 -120.609 152.332 12.3959 135.95 -15.3544 39.5101 7.91104 67.0298 76.5571 GPRESSAVG: 41680 -120.189 145.173 13.0977 134.732 -12.7185 34.9824 3.2481 72.2752 73.2717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41680 CPU: 124.025, 0.00288972/step Wall: 124.025, 0.00288972/step, 0.000256864 hours remaining, 206.253906 MB of memory in use. ENERGY: 41680 425.8699 1287.7127 1826.9467 62.6138 -253649.7722 29491.4451 89.3763 0.0000 14238.1533 -206227.6544 124.3453 -220465.8077 -206181.0945 125.0895 -62.2508 -22.0852 530025.5790 -19.8022 -19.8786 PRESSURE: 41720 -166.396 55.3144 68.4532 50.8753 -18.0344 -46.0835 45.5637 -76.2073 -109.609 GPRESSURE: 41720 -115.117 105.77 54.4151 24.5596 43.6301 0.403778 42.0276 -45.7277 -96.8308 PRESSAVG: 41720 -142.253 44.6444 -86.0195 27.1929 152.147 -29.2946 -108.875 -44.2144 -23.619 GPRESSAVG: 41720 -141.622 46.0937 -78.9793 32.5967 151.862 -21.8818 -111.76 -44.771 -23.703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41720 CPU: 124.142, 0.00291455/step Wall: 124.142, 0.00291455/step, 0.000226687 hours remaining, 206.253906 MB of memory in use. ENERGY: 41720 420.0825 1262.5912 1828.3955 59.8071 -253505.2193 29351.3479 84.1312 0.0000 14297.8670 -206200.9969 124.8668 -220498.8639 -206153.4142 125.0741 -98.0133 -56.1060 529830.3338 -4.5748 -4.4877 PRESSURE: 41760 -37.1329 -3.15276 -5.68872 5.604 -88.0532 -114.634 -17.6619 -115.22 -150.998 GPRESSURE: 41760 25.0816 16.229 10.1493 31.9282 -54.1132 -150.328 -13.005 -64.6433 -126.54 PRESSAVG: 41760 50.7638 57.292 13.4636 62.3785 -22.1024 -28.7716 -5.9253 -41.6815 14.6614 GPRESSAVG: 41760 45.0691 53.7867 13.3702 63.4821 -14.7713 -33.2773 -0.984905 -37.1508 12.6154 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41760 CPU: 124.257, 0.00288512/step Wall: 124.257, 0.00288512/step, 0.000192341 hours remaining, 206.253906 MB of memory in use. ENERGY: 41760 415.2859 1271.0171 1826.0119 65.2033 -253557.1079 29410.7339 83.2386 0.0000 14305.3686 -206180.2486 124.9323 -220485.6172 -206137.0171 124.9141 -92.0614 -51.8571 529679.9523 14.4409 14.3044 PRESSURE: 41800 82.8451 105.164 -23.0819 132.427 119.175 51.1295 -29.6082 5.24644 -86.0052 GPRESSURE: 41800 143.913 93.0606 -44.1976 167.19 130.341 100.266 -42.6994 -24.3905 -46.5681 PRESSAVG: 41800 -25.9447 2.41812 40.6053 16.9282 67.2648 -70.6721 32.8401 -90.8513 -91.2249 GPRESSAVG: 41800 -21.4491 6.15425 34.9849 17.3749 59.9211 -65.5674 30.6356 -97.3844 -88.8581 TIMING: 41800 CPU: 124.373, 0.0028862/step Wall: 124.373, 0.0028862/step, 0.000160344 hours remaining, 206.253906 MB of memory in use. ENERGY: 41800 405.6740 1273.4917 1824.7538 61.1682 -253892.0245 29716.7128 84.6480 0.0000 14386.4676 -206139.1085 125.6406 -220525.5761 -206089.6027 125.1037 38.6715 75.8953 529380.8490 -16.6349 -16.7954 PRESSURE: 41840 -193.635 -106.517 72.1259 -45.6827 -22.6363 -107.42 102.141 -157.413 -194.125 GPRESSURE: 41840 -134.571 -103.048 34.0889 43.7549 -3.46042 -149.615 123.626 -156.264 -150.373 PRESSAVG: 41840 26.1147 0.19537 28.8774 50.1971 49.783 -18.6782 46.9556 -68.8757 -64.8946 GPRESSAVG: 41840 30.0189 -1.98611 33.5183 48.5995 47.0095 -22.7814 44.4011 -68.0903 -66.6322 TIMING: 41840 CPU: 124.487, 0.00287468/step Wall: 124.487, 0.00287468/step, 0.000127764 hours remaining, 206.253906 MB of memory in use. ENERGY: 41840 424.3386 1249.0234 1828.3468 71.6865 -253653.8139 29487.8927 84.7644 0.0000 14384.8696 -206122.8919 125.6266 -220507.7616 -206080.3282 125.5307 -136.7987 -96.1345 529746.7135 3.6677 3.4654 PRESSURE: 41880 51.5941 41.3975 -53.8236 71.0516 57.5268 -1.17341 -28.1047 23.3929 54.3661 GPRESSURE: 41880 75.8708 57.1662 -76.2776 42.9721 88.4477 10.4705 -27.313 -33.3857 120.336 PRESSAVG: 41880 -21.0548 50.2833 -44.8184 102.394 48.774 10.7657 -7.04732 -5.22118 -32.6352 GPRESSAVG: 41880 -20.9384 50.3482 -52.5649 102.281 49.6423 10.1937 0.976433 -6.64508 -33.7478 TIMING: 41880 CPU: 124.602, 0.00286483/step Wall: 124.602, 0.00286483/step, 9.54942e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 41880 420.4984 1272.7145 1817.0331 71.9145 -253879.1648 29678.3952 83.6038 0.0000 14440.6444 -206094.3611 126.1137 -220535.0055 -206051.6769 125.8552 54.4957 94.8849 529303.5866 -1.6387 -1.6813 PRESSURE: 41920 -98.5434 27.9432 -87.3998 22.2576 -49.9135 -103.503 -100.923 -51.0027 22.1218 GPRESSURE: 41920 -68.2511 80.7904 -46.2563 -19.0482 -47.8119 -85.059 -94.667 -29.0992 100.817 PRESSAVG: 41920 -15.6068 77.0023 24.2325 89.0086 3.23957 -17.0834 19.2932 22.5739 59.8928 GPRESSAVG: 41920 -19.3592 78.4338 32.4862 88.1038 6.05515 -17.6799 19.3622 28.0288 60.7226 TIMING: 41920 CPU: 124.716, 0.0028529/step Wall: 124.716, 0.0028529/step, 6.33978e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 41920 423.1551 1292.5020 1817.6086 60.2062 -253664.2540 29420.8869 88.8515 0.0000 14478.3893 -206082.6544 126.4434 -220561.0437 -206036.5472 125.7542 -42.1117 -5.0820 529536.8187 15.8418 15.8062 PRESSURE: 41960 -206.669 56.9594 57.867 22.8034 -183.139 -7.01177 18.6114 46.1661 -154.451 GPRESSURE: 41960 -200.07 127.212 24.843 -24.1631 -99.4685 -8.00928 -4.45794 70.4965 -112.617 PRESSAVG: 41960 -57.1649 29.7628 18.8737 10.4923 35.7714 -30.5781 -1.63644 27.7928 4.00486 GPRESSAVG: 41960 -57.2564 24.0742 14.9244 15.9389 37.7157 -29.3944 -5.74063 29.8547 3.23184 TIMING: 41960 CPU: 124.831, 0.00286783/step Wall: 124.831, 0.00286783/step, 3.18647e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 41960 430.8208 1277.9019 1825.0938 61.6172 -253423.6029 29276.5933 86.0593 0.0000 14366.8130 -206098.7036 125.4690 -220465.5166 -206052.6558 125.7426 -181.4198 -137.3851 529510.9326 -5.7962 -5.4363 PRESSURE: 42000 -199.733 61.3418 -101.59 14.0525 -86.285 -48.4099 -124.21 39.1732 66.544 GPRESSURE: 42000 -129.098 106.027 -128.015 4.55675 -54.3486 -66.8925 -4.50329 62.0944 83.4165 PRESSAVG: 42000 -98.5927 55.7989 -22.9555 10.7747 -31.538 -76.7652 -54.4714 -4.89768 132.999 GPRESSAVG: 42000 -100.388 54.4251 -24.2771 10.6393 -27.3746 -79.7516 -48.0317 -4.38542 129.528 TIMING: 42000 CPU: 124.947, 0.00289229/step Wall: 124.947, 0.00289229/step, 0 hours remaining, 206.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42000 446.4414 1271.4375 1830.4048 64.5323 -253725.9370 29531.2697 86.7060 0.0000 14407.1146 -206088.0306 125.8209 -220495.1453 -206042.8795 125.4215 -73.1581 -33.3433 529543.8376 0.9562 0.5884 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 -198.2 64.6725 -101.769 17.3828 -84.4156 -46.7212 -124.389 40.8624 63.5842 GPRESSURE: 42000 -129.122 105.57 -128.26 4.09939 -54.412 -67.2972 -4.74874 61.6902 83.3215 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 446.4414 1271.4375 1830.4048 64.5323 -253725.9371 29531.2697 86.7060 0.0000 14406.6821 -206088.4633 125.8171 -220495.1454 -206042.7447 125.8171 -73.0106 -33.4041 529543.8376 -73.0106 -33.4041 PRESSURE: 42040 101.087 81.5684 90.7376 10.8654 108.103 -142.423 40.9553 -7.51521 -39.955 GPRESSURE: 42040 114.72 61.3835 89.2515 67.8111 154.598 -104.052 75.6475 -3.19721 22.5367 PRESSAVG: 42040 -29.5853 129.812 14.5128 71.8782 46.6115 -25.0373 -14.136 89.7446 8.24703 GPRESSAVG: 42040 -25.1466 138.355 19.723 62.1405 40.4451 -25.8429 -17.7634 88.2517 10.9256 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42040 CPU: 125.249, 0.00289179/step Wall: 125.249, 0.00289179/step, 0.000449834 hours remaining, 206.253906 MB of memory in use. ENERGY: 42040 416.9102 1227.0446 1832.1478 66.7308 -253810.3222 29676.4905 84.2709 0.0000 14469.7000 -206037.0274 126.3675 -220506.7273 -205991.7189 126.1082 56.4116 97.2849 529451.6770 8.4244 8.7414 PRESSURE: 42080 -0.233631 132.299 57.1783 65.4395 -201.42 16.7325 -59.903 144.144 70.6691 GPRESSURE: 42080 -5.70371 130.915 10.5139 69.0886 -79.0722 14.6656 -30.3687 152.703 65.9596 PRESSAVG: 42080 13.7714 74.4494 107.937 3.65362 -4.34218 -60.4535 16.6073 72.5736 -16.7177 GPRESSAVG: 42080 10.0913 74.7361 106.178 9.35029 2.32025 -56.9742 18.8452 67.7302 -19.2139 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42080 CPU: 125.363, 0.00285833/step Wall: 125.363, 0.00285833/step, 0.00041287 hours remaining, 206.253906 MB of memory in use. ENERGY: 42080 420.6166 1304.4977 1813.1583 63.8312 -253704.4667 29579.8611 84.0648 0.0000 14402.2832 -206036.1539 125.7787 -220438.4371 -205990.7215 125.7260 -43.6616 -6.2721 529779.2519 -2.4295 -2.2675 PRESSURE: 42120 -23.0455 92.3139 160.813 44.3705 103.761 -75.5747 75.6534 23.8645 -211.51 GPRESSURE: 42120 22.7593 91.7759 143.298 -35.5573 109.341 -44.2955 67.7367 20.7306 -145.606 PRESSAVG: 42120 -79.7673 76.6446 65.3353 21.873 4.55275 -115.111 -42.4842 -3.14299 -20.9859 GPRESSAVG: 42120 -79.3847 76.888 68.4857 17.9885 0.674411 -118.931 -49.5707 -1.96696 -17.4318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42120 CPU: 125.478, 0.00287389/step Wall: 125.478, 0.00287389/step, 0.000383185 hours remaining, 206.253906 MB of memory in use. ENERGY: 42120 408.7940 1273.4753 1818.4608 71.0564 -253614.3346 29446.4577 89.6598 0.0000 14485.8490 -206020.5816 126.5085 -220506.4305 -205975.2272 126.0135 -43.5981 -4.5019 529629.9125 -32.0668 -32.0474 PRESSURE: 42160 -98.2288 151.22 -78.4864 134.539 48.3802 -131.722 -35.4342 -96.5767 142.511 GPRESSURE: 42160 -32.8313 137.566 -41.9534 118.893 85.5445 -104.307 -86.143 -116.537 152.2 PRESSAVG: 42160 -2.63984 111.548 31.5202 79.657 -17.4495 -59.1491 2.33404 5.92933 32.2591 GPRESSAVG: 42160 -2.4194 111.259 29.9671 79.4416 -13.4385 -56.802 7.3284 1.52309 28.6487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42160 CPU: 125.593, 0.00286368/step Wall: 125.593, 0.00286368/step, 0.000350005 hours remaining, 206.253906 MB of memory in use. ENERGY: 42160 427.6940 1265.5474 1815.3419 68.6692 -253581.8995 29516.9231 89.1228 0.0000 14409.3870 -205989.2142 125.8408 -220398.6011 -205943.1319 126.2180 30.8875 68.3044 529903.9831 4.0566 4.2636 PRESSURE: 42200 -49.8967 125.962 -77.9327 149.173 -118.076 -60.0151 49.8744 -71.3663 -129.793 GPRESSURE: 42200 -37.1852 60.2316 -106.876 208.493 -91.0814 -35.8907 24.3479 -105.247 -43.1307 PRESSAVG: 42200 -61.87 93.708 -58.5507 99.8457 42.161 -23.3487 39.1448 -9.23528 30.3964 GPRESSAVG: 42200 -63.5093 89.8371 -61.1439 105.998 40.7135 -22.125 32.7091 -0.893801 34.0507 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42200 CPU: 125.707, 0.0028665/step Wall: 125.707, 0.0028665/step, 0.0003185 hours remaining, 206.253906 MB of memory in use. ENERGY: 42200 413.5363 1237.8786 1823.8458 63.3315 -253326.6473 29259.5340 83.9418 0.0000 14426.6937 -206017.8857 125.9919 -220444.5793 -205971.3390 125.9867 -99.2551 -57.1324 530213.0754 3.5624 3.7516 PRESSURE: 42240 -180.747 -21.69 -61.5143 8.16682 -68.7004 107.258 32.0764 10.9103 -53.4013 GPRESSURE: 42240 -114.646 -66.2317 -71.644 55.9868 -27.8928 128.327 35.0784 26.9209 -35.2822 PRESSAVG: 42240 -38.4048 62.4027 -73.1958 94.1182 25.9282 -56.1938 43.605 -117.392 71.146 GPRESSAVG: 42240 -37.5767 59.0742 -65.2997 91.3672 21.4753 -60.5955 45.902 -122.343 74.3756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42240 CPU: 125.822, 0.00287749/step Wall: 125.822, 0.00287749/step, 0.000287749 hours remaining, 206.253906 MB of memory in use. ENERGY: 42240 424.1902 1267.1488 1820.3037 63.4202 -253524.1325 29362.3578 86.0130 0.0000 14474.1063 -206026.5924 126.4060 -220500.6987 -205981.2809 126.1082 -100.9496 -59.2738 529730.4993 19.5565 19.4247 PRESSURE: 42280 -163.52 79.3835 -86.3514 62.208 59.5466 56.3339 -31.2435 0.296477 -111.694 GPRESSURE: 42280 -135.799 142.05 -127.035 114.656 100.984 87.2695 -52.3352 -1.41877 -47.2625 PRESSAVG: 42280 -90.6747 65.5359 -120.658 69.8909 165.419 61.771 -42.5293 -17.3418 -59.7725 GPRESSAVG: 42280 -89.351 69.5842 -127.914 77.4111 165.484 62.8473 -42.7593 -14.2457 -61.5146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42280 CPU: 125.938, 0.00289177/step Wall: 125.938, 0.00289177/step, 0.000257046 hours remaining, 206.253906 MB of memory in use. ENERGY: 42280 421.6237 1288.2201 1817.3807 66.1704 -253533.8018 29434.8752 85.0714 0.0000 14399.1563 -206021.3042 125.7514 -220420.4604 -205975.5283 126.0317 -71.8891 -27.3591 529074.7014 4.9907 4.8729 PRESSURE: 42320 -157.109 8.63349 92.3369 -44.4316 132.074 -86.3454 85.9397 -44.3049 -84.461 GPRESSURE: 42320 -109.367 -17.4115 77.7366 -38.7145 195.891 -45.9615 64.7648 -68.3064 -81.458 PRESSAVG: 42320 -21.5434 87.8138 34.6907 52.1641 -13.8741 3.77948 58.0678 -4.6659 46.8709 GPRESSAVG: 42320 -19.7699 87.9578 37.5687 46.3934 -13.4538 3.43602 59.5896 -11.5052 44.5761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42320 CPU: 126.054, 0.00288955/step Wall: 126.054, 0.00288955/step, 0.000224742 hours remaining, 206.253906 MB of memory in use. ENERGY: 42320 401.9394 1269.5922 1832.6305 65.8655 -253635.2852 29521.6244 91.7462 0.0000 14478.2145 -205973.6727 126.4418 -220451.8871 -205925.5430 126.0010 -36.4986 1.6884 529246.7453 3.8178 3.7841 PRESSURE: 42360 -61.525 88.4341 118.199 57.2825 -137.286 -46.3961 19.6781 35.9045 27.371 GPRESSURE: 42360 -40.6498 175.892 139 58.6368 -70.5114 21.3231 -13.9419 15.4467 66.9509 PRESSAVG: 42360 0.646627 102.429 58.4534 51.8184 25.7813 -107.236 2.20495 -35.1259 2.06357 GPRESSAVG: 42360 -1.22785 104.125 54.3223 48.1389 28.3339 -98.4288 6.04391 -42.2273 1.3964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42360 CPU: 126.168, 0.00286071/step Wall: 126.168, 0.00286071/step, 0.000190714 hours remaining, 206.253906 MB of memory in use. ENERGY: 42360 433.0349 1259.9038 1819.0807 65.2380 -253733.6734 29573.8507 91.3463 0.0000 14534.4581 -205956.7610 126.9330 -220491.2190 -205910.7122 126.4317 -57.1467 -14.7368 529109.1317 9.4972 9.5008 PRESSURE: 42400 -145.679 -56.5822 -1.91261 -56.1501 -174.23 -10.613 -92.5247 65.3876 -289.293 GPRESSURE: 42400 -94.1028 -26.1914 42.2347 -44.7788 -135.094 -25.8996 -93.7514 105.451 -256.246 PRESSAVG: 42400 -3.49347 34.4124 15.5072 24.1174 3.46678 -1.03838 -84.7907 72.6196 -38.3544 GPRESSAVG: 42400 -4.33575 33.1678 21.4217 24.4861 2.57704 -4.54783 -85.6491 82.2027 -36.384 TIMING: 42400 CPU: 126.283, 0.00286117/step Wall: 126.283, 0.00286117/step, 0.000158954 hours remaining, 206.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42400 432.1117 1276.3480 1811.4738 59.0673 -253415.7135 29306.7104 87.5202 0.0000 14471.1766 -205971.3055 126.3804 -220442.4821 -205923.1528 126.2020 -203.0671 -161.8143 529971.1175 -12.7937 -12.7142 PRESSURE: 42440 11.1158 -89.83 87.9747 -113.831 89.6444 -49.0333 41.0528 9.05943 -12.008 GPRESSURE: 42440 46.3355 -101.305 58.7577 -45.8795 133.014 -12.0276 20.7528 21.93 37.5288 PRESSAVG: 42440 47.4512 49.5368 29.13 32.6878 66.3678 6.0885 -41.5748 65.9875 -70.0252 GPRESSAVG: 42440 47.0037 49.2301 30.3565 31.5741 69.6954 15.359 -48.1202 59.9935 -73.241 TIMING: 42440 CPU: 126.397, 0.00286233/step Wall: 126.397, 0.00286234/step, 0.000127215 hours remaining, 206.253906 MB of memory in use. ENERGY: 42440 447.6933 1222.4269 1811.6505 61.2212 -253707.5422 29613.9001 79.3367 0.0000 14500.2206 -205971.0928 126.6340 -220471.3134 -205922.8312 126.2548 29.5841 72.2926 529283.6328 14.5979 14.4860 PRESSURE: 42480 -116.078 142.856 84.1834 116.971 45.3637 -50.7424 66.7311 0.840871 -54.476 GPRESSURE: 42480 -51.5049 150.611 117.919 120.958 44.1775 -61.0372 6.20774 5.37456 13.6178 PRESSAVG: 42480 -30.2497 16.9187 56.9757 -7.38463 114.273 -51.0213 25.6195 4.94508 -107.218 GPRESSAVG: 42480 -26.7271 15.7092 57.1753 -4.54139 110.606 -58.2108 28.6508 9.86774 -107.102 TIMING: 42480 CPU: 126.513, 0.0029058/step Wall: 126.513, 0.0029058/step, 9.68599e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 42480 436.3290 1269.0902 1802.1865 63.6002 -253473.3028 29449.9042 82.5823 0.0000 14440.7480 -205928.8624 126.1146 -220369.6104 -205879.7639 126.1756 -41.7300 2.0968 529580.6031 -7.7319 -7.7412 PRESSURE: 42520 -66.3139 55.6011 -64.372 69.2846 167.182 -28.2923 -46.6906 -50.1218 -145.789 GPRESSURE: 42520 -45.7632 83.7584 -15.8629 53.4217 172.344 -52.62 -59.94 -0.647489 -46.7119 PRESSAVG: 42520 -53.6356 73.652 22.3515 63.4268 122.842 -9.82594 24.1802 6.07612 -28.2592 GPRESSAVG: 42520 -57.2198 79.8293 23.345 58.5681 124.658 -13.4651 20.3512 7.61148 -27.0119 TIMING: 42520 CPU: 126.629, 0.00288421/step Wall: 126.629, 0.00288421/step, 6.40935e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 42520 424.7050 1291.5597 1819.3508 67.3569 -253357.3867 29306.9760 85.9187 0.0000 14478.0695 -205883.4500 126.4406 -220361.5195 -205840.3922 126.3856 -14.9735 26.6231 529498.6448 13.6492 13.4753 PRESSURE: 42560 -214.208 91.0456 -88.3331 137.345 -18.4148 -23.5548 43.2188 21.4011 -17.3932 GPRESSURE: 42560 -178.349 6.82908 -49.0307 178.65 14.8694 27.9272 -1.27327 -1.55084 36.7721 PRESSAVG: 42560 -17.8275 10.9706 -50.3636 47.9559 40.0469 29.4967 22.2813 35.0268 0.419117 GPRESSAVG: 42560 -19.9985 1.58454 -53.8534 58.4571 36.8308 37.4858 24.7282 24.6465 5.57885 TIMING: 42560 CPU: 126.745, 0.00290491/step Wall: 126.745, 0.00290491/step, 3.22768e-05 hours remaining, 206.253906 MB of memory in use. ENERGY: 42560 423.2266 1291.6088 1820.2702 62.3727 -253487.1750 29486.7796 90.7408 0.0000 14436.2990 -205875.8772 126.0758 -220312.1762 -205825.3957 126.4800 -83.3386 -42.2359 530250.0706 7.5462 7.4704 PRESSURE: 42600 -185.559 -38.9606 -99.1696 -13.6343 146.287 81.4864 61.7133 124.879 -113.504 GPRESSURE: 42600 -174.618 -94.4644 -72.1155 30.2295 220.891 68.2529 74.7394 151.37 -78.4338 PRESSAVG: 42600 -92.4649 45.8351 -136.971 73.2602 140.305 36.783 11.6914 88.9028 -60.0194 GPRESSAVG: 42600 -89.7296 43.194 -137.583 78.2719 142.764 33.1291 12.7494 94.5084 -65.6331 TIMING: 42600 CPU: 126.861, 0.0029133/step Wall: 126.861, 0.0029133/step, 0 hours remaining, 206.253906 MB of memory in use. ENERGY: 42600 414.8640 1272.0067 1825.6596 60.1766 -253423.2483 29475.6900 86.2098 0.0000 14425.5736 -205863.0680 125.9821 -220288.6417 -205815.1154 126.3333 -50.9252 -10.7206 530295.9414 -4.0599 -4.1997 TCL: Setting parameter langevintemp to 130 TCL: Setting parameter langevinpistontemp to 130 TCL: Running for 600 steps PRESSURE: 42600 -186.587 -37.5687 -98.3952 -12.2427 144.808 79.9895 62.4878 123.382 -115.763 GPRESSURE: 42600 -174.74 -94.622 -72.3428 30.0716 221.411 68.2698 74.5124 151.387 -78.1311 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 42600 414.8640 1272.0067 1825.6596 60.1766 -253423.2483 29475.6899 86.2098 0.0000 14425.1403 -205863.5015 125.9783 -220288.6417 -205818.3486 125.9783 -52.5141 -10.4869 530295.9414 -52.5141 -10.4869 PRESSURE: 42640 -148.305 44.9725 -86.4519 80.465 -24.0966 -23.4224 41.9172 -4.89155 139.406 GPRESSURE: 42640 -124.388 100.157 1.67256 107.425 40.9236 -3.48105 51.0668 20.1577 174.207 PRESSAVG: 42640 -104.561 15.6725 -145.971 47.1616 50.3771 8.28747 11.0566 40.3752 21.0312 GPRESSAVG: 42640 -109.46 27.0651 -149.09 33.653 51.3788 10.1867 16.7271 39.3929 25.0855 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42640 CPU: 126.984, 0.00290135/step Wall: 126.984, 0.00290135/step, 0.000451321 hours remaining, 206.253906 MB of memory in use. ENERGY: 42640 413.1175 1254.4297 1836.4985 64.9087 -253413.3050 29379.2672 80.3852 0.0000 14556.1318 -205828.5664 127.1223 -220384.6982 -205777.3810 126.6751 -10.9985 30.2475 530328.8446 -11.0510 -10.9986 PRESSURE: 42680 -77.9726 -20.028 44.9888 -7.21303 -16.0126 182.235 88.2252 165.263 -48.4589 GPRESSURE: 42680 -19.4416 -16.2031 73.874 6.28382 14.5117 166.586 138.085 108.14 -23.3356 PRESSAVG: 42680 -60.229 59.5559 -33.4171 90.3398 5.98463 72.5797 47.5739 62.1222 66.7014 GPRESSAVG: 42680 -53.5602 56.525 -27.1478 98.8659 3.30545 64.0782 46.4986 72.06 62.1527 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42680 CPU: 127.1, 0.00290286/step Wall: 127.1, 0.00290286/step, 0.000419302 hours remaining, 206.253906 MB of memory in use. ENERGY: 42680 465.0837 1244.9522 1834.5876 64.7041 -253415.0381 29444.3858 83.2302 0.0000 14526.1146 -205751.9799 126.8602 -220278.0945 -205707.3146 127.1613 -47.4814 -9.4218 530103.0210 4.1523 3.9660 PRESSURE: 42720 -136.878 213.811 -88.1396 195.709 -4.12282 -85.4953 -98.5672 -90.0036 -0.617131 GPRESSURE: 42720 -87.3236 235.276 -100.661 187.829 43.8793 -53.9534 -108.153 -121.848 26.7938 PRESSAVG: 42720 -164.666 68.9968 -17.1711 62.6588 152.675 -19.208 -5.41363 -19.6862 -23.0846 GPRESSAVG: 42720 -171.808 69.7379 -21.4772 59.4219 155.026 -15.935 -11.3003 -25.0936 -18.9765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42720 CPU: 127.215, 0.002864/step Wall: 127.215, 0.002864/step, 0.000381867 hours remaining, 206.253906 MB of memory in use. ENERGY: 42720 444.1734 1286.1723 1835.3718 69.5386 -253439.5476 29434.8041 89.5139 0.0000 14574.7678 -205705.2058 127.2851 -220279.9736 -205655.7667 127.2924 -47.2058 -5.5502 530146.1255 -11.6920 -11.9194 PRESSURE: 42760 -130.267 76.2839 -59.2309 -14.9951 -58.2374 29.1794 -101.865 51.2648 -89.2321 GPRESSURE: 42760 -69.0904 33.2858 -34.0429 48.567 -32.6572 54.0066 -139.724 -10.8724 -47.3705 PRESSAVG: 42760 23.8312 122.655 43.0758 58.2195 -13.5297 42.2667 9.47336 47.1064 35.4673 GPRESSAVG: 42760 25.9943 121.575 46.2424 56.397 -10.2538 43.9402 10.5848 40.7883 30.4114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42760 CPU: 127.329, 0.00284481/step Wall: 127.329, 0.00284481/step, 0.000347699 hours remaining, 206.253906 MB of memory in use. ENERGY: 42760 410.5768 1284.6552 1826.0967 65.4391 -253340.5108 29371.2929 89.0307 0.0000 14597.2301 -205696.1894 127.4812 -220293.4195 -205647.1733 127.2698 -92.5789 -49.7060 530063.6194 15.2562 15.3840 PRESSURE: 42800 -84.5175 159.645 77.4744 85.7551 -315.614 -129.016 70.2801 -57.6054 -182.065 GPRESSURE: 42800 -40.4777 160.963 74.8915 132.997 -276.762 -82.4102 87.2973 -97.9096 -149.929 PRESSAVG: 42800 19.0462 91.2425 -27.742 10.4323 -39.5601 -78.0631 -52.206 -40.1588 -9.29391 GPRESSAVG: 42800 19.7823 91.927 -26.6856 11.7793 -45.7157 -75.052 -51.084 -39.5403 -3.88279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42800 CPU: 127.443, 0.00285711/step Wall: 127.443, 0.0028571/step, 0.000317456 hours remaining, 206.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42800 428.2011 1318.0994 1823.9948 67.1978 -253295.4294 29265.4645 92.2251 0.0000 14624.4518 -205675.7949 127.7190 -220300.2466 -205628.8982 127.3354 -194.0654 -155.7231 530236.2882 -9.9359 -9.9387 PRESSURE: 42840 -82.424 120.914 -7.92796 84.2386 179.078 -187 -18.7828 -96.0388 -59.4047 GPRESSURE: 42840 -12.7927 135.531 -64.1853 75.7025 220.437 -219.042 -7.89768 -61.9858 -51.4258 PRESSAVG: 42840 -65.1156 143.485 -1.20526 82.1157 42.7909 -71.5015 -0.618218 17.1283 33.8279 GPRESSAVG: 42840 -64.2594 143.312 -7.35893 82.1027 44.4751 -77.6556 5.62544 19.7466 31.1985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42840 CPU: 127.557, 0.0028405/step Wall: 127.557, 0.0028405/step, 0.00028405 hours remaining, 206.253906 MB of memory in use. ENERGY: 42840 424.7580 1265.2171 1830.0853 65.7453 -253473.0135 29493.9182 89.1978 0.0000 14601.2333 -205702.8585 127.5162 -220304.0917 -205653.3642 127.3784 12.4163 52.0728 529723.5118 3.8344 3.8047 PRESSURE: 42880 -367.831 139.941 33.0556 124.514 4.28497 63.2113 -6.35727 114.974 -39.4501 GPRESSURE: 42880 -354.387 163.499 76.2201 140.476 75.9187 44.2122 -35.4388 150.815 -4.75502 PRESSAVG: 42880 -81.741 127.469 -27.6416 104.991 95.3304 -69.3272 -47.8395 4.23365 -2.81547 GPRESSAVG: 42880 -84.5208 123.254 -21.1659 101.743 96.4775 -66.4957 -56.8366 4.51861 -1.49747 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42880 CPU: 127.672, 0.00288138/step Wall: 127.672, 0.00288138/step, 0.000256123 hours remaining, 206.253906 MB of memory in use. ENERGY: 42880 435.1202 1254.8650 1812.8732 62.2669 -253352.1523 29381.6204 88.6459 0.0000 14658.9795 -205657.7813 128.0205 -220316.7608 -205606.7841 127.3282 -134.3321 -94.4078 529447.9074 3.5913 3.4864 PRESSURE: 42920 192.07 -71.793 -12.8543 -68.3827 73.8666 -34.0603 -71.1555 4.15009 156.927 GPRESSURE: 42920 248.218 -34.8532 -7.87722 -74.4433 128.068 -38.3112 -71.3019 24.1565 174.436 PRESSAVG: 42920 -12.3072 74.0952 14.4898 62.0361 -21.548 -58.7799 -46.056 -14.6318 -10.6834 GPRESSAVG: 42920 -12.0012 81.1118 10.344 58.5846 -22.1771 -59.1521 -41.3304 -18.5925 -10.7024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42920 CPU: 127.786, 0.00285914/step Wall: 127.786, 0.00285914/step, 0.000222377 hours remaining, 206.253906 MB of memory in use. ENERGY: 42920 430.0962 1278.1644 1824.2603 59.8617 -253485.9269 29651.3618 83.9760 0.0000 14531.2005 -205627.0060 126.9046 -220158.2066 -205582.3201 127.4953 140.9548 183.5740 528880.9056 -14.8462 -14.9602 PRESSURE: 42960 -161.036 -35.8984 -38.3509 -18.3658 97.796 -53.6037 -2.83345 -38.3908 -198.393 GPRESSURE: 42960 -123.191 -24.861 60.8976 -74.224 158.966 -44.2262 -39.0058 18.0725 -177.771 PRESSAVG: 42960 5.06409 10.3862 12.8884 25.8529 77.1269 37.8112 2.03182 53.0422 -11.5968 GPRESSAVG: 42960 8.70978 5.89396 17.2856 30.7357 74.9337 30.7907 1.06827 58.4019 -13.2779 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42960 CPU: 127.902, 0.00288966/step Wall: 127.902, 0.00288967/step, 0.000192644 hours remaining, 206.253906 MB of memory in use. ENERGY: 42960 432.4011 1289.3757 1821.8157 62.8219 -253332.6240 29412.2139 84.7876 0.0000 14618.3255 -205610.8826 127.6655 -220229.2081 -205565.9907 127.6470 -87.2110 -47.3321 529883.2750 23.5314 23.4552 WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43000 20.5917 16.5361 -47.0578 30.1425 42.7393 85.3371 61.6884 71.4207 -86.6583 GPRESSURE: 43000 75.4861 -32.944 -28.2391 111.095 83.751 3.95849 71.9622 117.872 -49.1987 PRESSAVG: 43000 -25.7579 19.4918 -92.8899 32.3725 60.1012 -16.2851 -12.9841 -18.5082 -55.0455 GPRESSAVG: 43000 -25.0199 17.1077 -94.1679 30.6561 61.6387 -9.43689 -11.5014 -17.8725 -56.8068 TIMING: 43000 CPU: 128.034, 0.00330461/step Wall: 128.034, 0.00330461/step, 0.000183589 hours remaining, 206.378906 MB of memory in use. ENERGY: 43000 421.3754 1263.1708 1816.0104 64.9358 -253571.6730 29543.1835 86.7639 0.0000 14759.3890 -205616.8443 128.8974 -220376.2333 -205568.7323 128.0193 -7.7758 36.6795 529748.6934 -6.9008 -6.7293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 PRESSURE: 43040 35.3292 23.707 -75.5063 60.43 81.5972 -87.8279 -8.49287 -82.3939 -169.508 GPRESSURE: 43040 62.3298 48.2267 -43.0926 6.14207 137.034 -135.688 -45.6988 -37.6795 -134.606 PRESSAVG: 43040 -42.7231 41.6788 -86.7871 66.26 152.976 -13.0836 0.97432 -16.2283 -101.587 GPRESSAVG: 43040 -45.5245 42.1474 -89.5893 73.5531 155.617 -15.5275 3.14757 -20.01 -100.806 TIMING: 43040 CPU: 128.151, 0.00292889/step Wall: 128.151, 0.00292889/step, 0.000130173 hours remaining, 206.378906 MB of memory in use. ENERGY: 43040 432.8363 1237.6535 1824.7229 57.3956 -253181.6055 29451.0303 84.5503 0.0000 14507.6519 -205585.7648 126.6989 -220093.4167 -205543.1757 127.8100 -17.5272 21.5859 530088.6549 2.8886 3.0953 PRESSURE: 43080 -99.3719 107.259 65.9191 118.711 -70.3175 -100.695 101.317 -28.4953 75.5112 GPRESSURE: 43080 -27.4659 167.633 81.5458 65.1703 -42.6669 -111.114 94.4127 -5.08724 99.4614 PRESSAVG: 43080 71.4965 39.4287 -14.0499 69.0442 71.4325 -109.746 34.6484 -63.3239 -134.35 GPRESSAVG: 43080 72.2106 45.201 -13.0868 64.8455 66.0883 -116.611 36.7881 -52.6395 -128.762 TIMING: 43080 CPU: 128.266, 0.00286991/step Wall: 128.266, 0.00286991/step, 9.56638e-05 hours remaining, 206.378906 MB of memory in use. ENERGY: 43080 439.2322 1244.2389 1835.9393 64.7895 -253482.0584 29548.5392 81.3239 0.0000 14681.3113 -205586.6841 128.2155 -220267.9954 -205541.0346 127.8677 -31.3927 9.7762 529682.8370 2.8597 3.1790 PRESSURE: 43120 15.8559 55.9467 -99.2938 26.0951 263.057 65.4593 -64.3407 151.766 -76.8272 GPRESSURE: 43120 43.6756 38.7765 -87.3656 51.8641 262.347 -18.7931 -104.309 216.91 10.1856 PRESSAVG: 43120 -39.3399 122.354 22.6302 115.025 66.8302 -29.9074 63.5567 50.6007 -4.2054 GPRESSAVG: 43120 -39.9974 121.011 25.6276 110.34 69.7748 -24.7868 57.2124 46.1659 -8.29151 TIMING: 43120 CPU: 128.381, 0.0028647/step Wall: 128.381, 0.0028647/step, 6.36599e-05 hours remaining, 206.378906 MB of memory in use. ENERGY: 43120 431.7628 1274.1026 1829.2404 77.2497 -253601.7174 29654.8547 87.8727 0.0000 14667.0406 -205579.5940 128.0909 -220246.6346 -205532.6359 127.8536 67.3620 105.4029 529455.2147 7.7616 7.1620 PRESSURE: 43160 -115.993 70.1643 144.614 23.0148 71.8812 -65.0078 118.124 28.0196 92.9734 GPRESSURE: 43160 -53.7578 48.4598 164.07 13.8628 93.0147 -25.3512 117.927 -0.398658 125.45 PRESSAVG: 43160 -103.052 134.887 1.99737 82.5702 82.5002 17.8098 -7.68248 109.361 48.1022 GPRESSAVG: 43160 -103.868 130.166 -0.860202 85.4963 82.9663 23.4854 -3.67346 106.256 48.3829 TIMING: 43160 CPU: 128.495, 0.00286926/step Wall: 128.495, 0.00286926/step, 3.18807e-05 hours remaining, 206.378906 MB of memory in use. ENERGY: 43160 419.9472 1282.8344 1809.2082 59.6372 -253283.2995 29426.3078 86.7780 0.0000 14607.8309 -205590.7557 127.5738 -220198.5866 -205546.4514 128.0430 16.2872 54.9022 529834.6521 9.1836 9.1603 PRESSURE: 43200 -137.83 189.529 13.3452 153.875 -124.286 110.351 -3.48858 150.653 -91.6299 GPRESSURE: 43200 -55.3751 187.92 30.5904 113.925 -93.3333 135.205 -8.33088 99.9088 -87.106 PRESSAVG: 43200 -90.3698 152.268 75.6899 114.068 168.4 -21.105 52.1769 48.1847 -96.9926 GPRESSAVG: 43200 -90.5767 152.761 75.4031 116.975 165.896 -21.0815 49.7279 39.82 -94.2779 TIMING: 43200 CPU: 128.61, 0.00286653/step Wall: 128.61, 0.00286653/step, 0 hours remaining, 206.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43200 442.3999 1267.3155 1826.5435 65.1932 -253371.4676 29485.7800 86.0399 0.0000 14607.4941 -205590.7014 127.5709 -220198.1955 -205542.8130 127.9317 -117.9154 -78.6048 530210.2133 -6.3207 -6.3195 TCL: Setting parameter langevintemp to 131 TCL: Setting parameter langevinpistontemp to 131 TCL: Running for 600 steps PRESSURE: 43200 -137.838 191.525 13.6776 155.871 -124.293 112.234 -3.15626 152.535 -92.5967 GPRESSURE: 43200 -55.1797 187.85 30.6444 113.855 -93.0508 135.065 -8.27685 99.7691 -87.2601 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 442.3999 1267.3155 1826.5435 65.1932 -253371.4677 29485.7801 86.0399 0.0000 14607.0566 -205591.1389 127.5671 -220198.1956 -205545.0745 127.5671 -118.2426 -78.4969 530210.2133 -118.2426 -78.4969 PRESSURE: 43240 -148.663 -23.0148 77.5058 -40.3632 171.625 40.7594 115.212 -7.19516 -89.3742 GPRESSURE: 43240 -83.6084 45.6361 76.0977 -48.4016 214.077 3.28554 82.117 61.241 -75.7467 PRESSAVG: 43240 62.1312 41.9644 35.2739 19.5477 -11.1144 12.1227 38.2922 -2.28118 -33.2245 GPRESSAVG: 43240 64.1145 41.835 37.3815 20.3038 -10.0235 8.09558 34.4033 1.42214 -36.1729 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43240 CPU: 128.732, 0.0028776/step Wall: 128.732, 0.0028776/step, 0.000447626 hours remaining, 206.378906 MB of memory in use. ENERGY: 43240 440.3258 1288.4522 1813.8721 63.3071 -253511.4970 29564.6923 82.2275 0.0000 14655.3171 -205603.3029 127.9885 -220258.6200 -205559.1592 127.9056 -22.1375 18.2405 529950.5002 5.9308 5.9727 PRESSURE: 43280 -169.037 20.6923 -163.473 11.5166 49.0329 69.948 -23.9178 12.3898 -74.0779 GPRESSURE: 43280 -139.006 -1.05095 -164.989 23.8163 95.1391 80.9354 0.967899 -41.1221 -24.3666 PRESSAVG: 43280 -118.987 77.9487 -74.6449 60.4702 147.892 56.492 23.707 -5.12989 -22.1482 GPRESSAVG: 43280 -118.082 72.015 -75.3617 58.2265 147.686 55.466 28.75 -6.3804 -23.1786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43280 CPU: 128.847, 0.00287612/step Wall: 128.847, 0.00287612/step, 0.000415439 hours remaining, 206.378906 MB of memory in use. ENERGY: 43280 434.1081 1248.5982 1824.4101 62.5376 -253395.0805 29550.1123 88.9671 0.0000 14630.1629 -205556.1844 127.7689 -220186.3473 -205509.5079 128.2083 -64.6940 -22.7444 530072.3710 2.2523 2.1418 PRESSURE: 43320 -163.494 93.8037 -123.163 102.812 11.9948 48.7574 3.66144 40.3868 -48.9729 GPRESSURE: 43320 -127.53 85.0806 -201.392 144.751 47.3026 26.7316 2.08165 75.9755 10.7626 PRESSAVG: 43320 -38.9952 37.3715 -122.713 40.9746 63.4268 137.547 12.4775 96.1351 -32.371 GPRESSAVG: 43320 -37.1932 47.4432 -122.44 42.7319 60.2311 135.527 8.65016 101.59 -30.6125 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43320 CPU: 128.961, 0.00285735/step Wall: 128.961, 0.00285735/step, 0.00038098 hours remaining, 206.378906 MB of memory in use. ENERGY: 43320 413.2842 1258.9943 1822.1706 57.4656 -253295.8271 29376.1770 94.6291 0.0000 14695.8459 -205577.2604 128.3425 -220273.1063 -205528.4335 128.1269 -66.8242 -23.1548 530020.1039 -2.6465 -2.5249 PRESSURE: 43360 -61.5137 48.2022 -195.788 41.3689 108.292 -24.2721 -128.685 44.52 -76.1262 GPRESSURE: 43360 -62.3153 64.8217 -199.901 4.28408 152.199 51.497 -114.2 -22.2067 2.65765 PRESSAVG: 43360 13.5508 36.3222 -159.974 39.223 17.923 31.0669 -62.7945 69.3522 18.4806 GPRESSAVG: 43360 10.3494 29.0499 -156.327 38.4391 17.9901 29.7791 -61.2416 71.9474 21.0967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43360 CPU: 129.076, 0.00287778/step Wall: 129.076, 0.00287778/step, 0.000351729 hours remaining, 206.378906 MB of memory in use. ENERGY: 43360 443.0563 1290.4399 1813.6506 68.1299 -253442.6337 29463.5241 94.9511 0.0000 14704.2441 -205564.6378 128.4158 -220268.8819 -205518.3934 128.0261 -9.7828 30.8470 529263.1775 16.6515 16.4787 PRESSURE: 43400 -176.624 135.47 -118.81 118.312 -107.777 -11.302 -146.993 64.3166 -89.3235 GPRESSURE: 43400 -113.892 123.017 -131.118 93.914 -84.8175 0.880984 -165.705 49.8717 -54.5139 PRESSAVG: 43400 -84.3467 52.62 -165.353 43.109 25.3157 -9.30861 -141.602 72.4128 41.4485 GPRESSAVG: 43400 -85.223 56.287 -174.045 43.5014 29.0575 -2.99562 -140.377 64.2017 39.8412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43400 CPU: 129.192, 0.00288917/step Wall: 129.192, 0.00288918/step, 0.000321019 hours remaining, 206.378906 MB of memory in use. ENERGY: 43400 418.8458 1278.2882 1820.1861 59.2022 -253171.0006 29274.0195 90.0356 0.0000 14691.3342 -205539.0891 128.3031 -220230.4232 -205494.2481 128.1797 -124.5749 -84.4079 529482.4341 -5.8608 -5.4415 PRESSURE: 43440 -104.997 62.6672 43.8124 9.64832 70.376 59.758 -82.2942 55.7294 -101.748 GPRESSURE: 43440 -73.2939 36.225 53.462 -29.1789 117.117 37.5591 -75.0378 51.0354 -56.6053 PRESSAVG: 43440 -90.8708 91.2981 -4.81923 53.1114 106.657 -4.10636 -86.6431 37.4924 -13.0095 GPRESSAVG: 43440 -89.5166 89.8935 4.17616 51.0171 104.524 -7.52301 -93.2291 39.1711 -13.209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43440 CPU: 129.307, 0.0028745/step Wall: 129.307, 0.00287449/step, 0.000287449 hours remaining, 206.378906 MB of memory in use. ENERGY: 43440 439.6039 1266.2802 1835.9636 68.5663 -253169.0256 29335.7478 89.4852 0.0000 14580.6030 -205552.7756 127.3360 -220133.3786 -205510.5752 128.0994 -45.4564 -4.2608 529093.3246 0.9255 0.5993 PRESSURE: 43480 -233.409 74.283 20.5477 37.1949 87.764 90.9953 -112.142 25.9727 66.7227 GPRESSURE: 43480 -148.053 51.1859 86.1198 24.5768 138.155 58.1189 -179.69 12.1406 48.3297 PRESSAVG: 43480 -159.014 79.9581 67.4047 29.8763 167.947 103.437 -65.7323 64.9972 39.8528 GPRESSAVG: 43480 -162.075 75.8827 70.1812 34.8485 168.024 99.7215 -63.479 71.1561 42.9988 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43480 CPU: 129.423, 0.00291325/step Wall: 129.423, 0.00291325/step, 0.000258955 hours remaining, 206.378906 MB of memory in use. ENERGY: 43480 439.5784 1285.5968 1825.7490 68.5759 -253409.8447 29458.8415 86.8905 0.0000 14688.0306 -205556.5820 128.2742 -220244.6126 -205507.2919 128.3355 -26.3076 12.8107 529514.0706 16.2621 16.3162 PRESSURE: 43520 -298.064 170.654 258.765 167.459 4.73953 47.3678 142.798 -34.595 -107.537 GPRESSURE: 43520 -224.663 233.772 273.295 99.1206 29.7624 67.9315 147.308 -78.1291 -82.8662 PRESSAVG: 43520 -154.68 111.913 60.852 95.5552 78.0632 158.493 -67.3149 79.7144 67.6789 GPRESSAVG: 43520 -154.304 114.733 53.5867 95.7704 81.0884 166.499 -61.9348 68.2715 64.5228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43520 CPU: 129.538, 0.00287295/step Wall: 129.538, 0.00287296/step, 0.000223452 hours remaining, 206.378906 MB of memory in use. ENERGY: 43520 449.4227 1268.9301 1812.0781 70.3357 -253192.6434 29290.1818 82.9379 0.0000 14670.7092 -205548.0479 128.1230 -220218.7571 -205500.9714 127.9756 -133.6204 -92.5888 529910.2967 -2.9794 -2.8977 PRESSURE: 43560 -189.396 24.2529 29.598 21.9392 -88.5452 110.454 -28.1143 3.39874 -100.823 GPRESSURE: 43560 -117.465 64.1802 4.39743 6.73211 -84.1325 147.133 -7.19489 -38.6353 -61.1581 PRESSAVG: 43560 -86.548 81.3021 137.315 79.0803 41.4253 85.1815 49.5817 -13.2485 33.7102 GPRESSAVG: 43560 -81.7077 81.2514 137.705 81.1162 41.2945 80.5335 49.9965 -7.26967 29.4918 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43560 CPU: 129.653, 0.00287442/step Wall: 129.653, 0.00287442/step, 0.000191628 hours remaining, 206.378906 MB of memory in use. ENERGY: 43560 446.5241 1271.5251 1812.5695 66.0492 -253241.9710 29372.5274 84.6809 0.0000 14682.4380 -205505.6569 128.2254 -220188.0949 -205457.8208 128.0623 -126.2547 -87.5853 530059.2897 -3.8042 -3.6405 PRESSURE: 43600 -20.5109 9.97367 -34.1478 -8.93417 -8.16604 -109.793 -49.5009 -181.971 -34.5254 GPRESSURE: 43600 57.6085 10.3677 -50.6496 36.4905 20.8628 -122.28 -20.7127 -138.478 -12.0043 PRESSAVG: 43600 -58.0452 17.372 35.8588 10.7609 18.6613 68.6491 -1.5057 -22.5585 -2.17698 GPRESSAVG: 43600 -55.5194 20.388 32.9605 9.93702 17.0514 70.5585 0.257287 -25.7994 -3.14049 TIMING: 43600 CPU: 129.769, 0.0028895/step Wall: 129.769, 0.00288951/step, 0.000160528 hours remaining, 206.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43600 420.9064 1288.1067 1804.8339 63.3587 -253248.0926 29374.3936 84.8513 0.0000 14713.3888 -205498.2532 128.4957 -220211.6419 -205450.1569 128.2907 -21.0674 22.1557 529927.7565 -13.8536 -13.8695 PRESSURE: 43640 33.9252 -59.0744 -148.803 -91.1094 64.7304 81.3734 -90.105 -12.8229 140.475 GPRESSURE: 43640 85.0458 -23.6375 -116.368 -189.394 98.9423 41.8882 -125.409 75.1317 183.91 PRESSAVG: 43640 -30.3975 39.5182 -82.2008 11.3484 -27.6086 62.4019 -58.6837 -18.5396 63.9825 GPRESSAVG: 43640 -30.2955 34.2412 -79.207 4.88325 -28.0219 63.6593 -59.3853 -16.5346 63.2037 TIMING: 43640 CPU: 129.884, 0.00287178/step Wall: 129.884, 0.00287178/step, 0.000127635 hours remaining, 206.378906 MB of memory in use. ENERGY: 43640 425.0089 1300.9167 1822.7223 70.0970 -253319.5393 29479.4976 82.7879 0.0000 14638.8736 -205499.6352 127.8449 -220138.5088 -205452.5717 128.1469 79.7103 122.6328 529839.0589 1.9921 1.6288 PRESSURE: 43680 -235.903 11.181 46.1008 -22.921 -79.8565 139.592 79.7174 59.2655 -123.647 GPRESSURE: 43680 -172.481 -2.49238 22.4553 25.4237 -83.7396 140.842 69.6568 37.914 -60.7535 PRESSAVG: 43680 -96.5493 -49.3438 18.3972 -84.4772 -0.397069 112.544 66.6153 20.2312 90.0807 GPRESSAVG: 43680 -101.809 -50.1348 12.534 -81.756 1.74704 104.548 65.4287 22.6515 92.6183 TIMING: 43680 CPU: 130, 0.00290576/step Wall: 130, 0.00290576/step, 9.68588e-05 hours remaining, 206.378906 MB of memory in use. ENERGY: 43680 433.0630 1281.1804 1823.7377 60.8870 -253221.0089 29404.4538 84.3536 0.0000 14667.7129 -205465.6206 128.0968 -220133.3335 -205418.7463 128.1667 -146.4687 -105.6579 529945.6818 -2.2885 -2.4811 PRESSURE: 43720 -70.9263 -62.0399 -39.4605 -71.7481 -21.5455 10.3382 -68.1248 -20.1844 -80.2415 GPRESSURE: 43720 -66.3991 -88.6831 -46.1123 -73.4144 18.9062 20.732 -6.06377 -37.1619 4.68719 PRESSAVG: 43720 -69.5102 85.5855 45.124 61.5551 66.5801 62.9688 45.1278 3.61006 24.4123 GPRESSAVG: 43720 -66.5707 88.8197 52.5648 61.6848 65.2725 69.7373 43.5463 0.24117 22.4403 TIMING: 43720 CPU: 130.115, 0.00287413/step Wall: 130.115, 0.00287413/step, 6.38695e-05 hours remaining, 206.378906 MB of memory in use. ENERGY: 43720 407.1497 1307.9845 1812.1192 65.8372 -253153.0118 29321.3573 83.3139 0.0000 14683.4873 -205471.7629 128.2345 -220155.2502 -205425.0705 128.5147 -57.5711 -14.2686 529936.1365 7.1607 7.0473 PRESSURE: 43760 -228.018 172.694 -51.8603 203.821 127.606 -151.286 -104.784 -83.9768 23.9222 GPRESSURE: 43760 -181.162 141.491 -65.9772 206.469 160.134 -126.982 -66.2297 -122.684 81.3483 PRESSAVG: 43760 -62.9461 -2.95705 12.0374 11.6544 -4.0812 34.36 -25.3191 49.2871 39.4603 GPRESSAVG: 43760 -65.23 0.126888 10.8126 15.2213 -4.93972 27.3949 -25.874 52.4154 44.1265 TIMING: 43760 CPU: 130.23, 0.00287809/step Wall: 130.23, 0.00287809/step, 3.19788e-05 hours remaining, 206.378906 MB of memory in use. ENERGY: 43760 423.1257 1267.8478 1816.5252 62.0013 -253254.3828 29498.0880 82.7762 0.0000 14633.5682 -205470.4505 127.7986 -220104.0187 -205423.0878 128.3629 -25.4963 20.1067 529579.4241 -9.1890 -8.6811 PRESSURE: 43800 33.9315 -66.126 -55.6901 -19.5483 93.1546 -51.988 -22.7363 72.0858 -98.7608 GPRESSURE: 43800 65.1007 -58.3271 3.90915 2.39665 123.728 18.1185 -18.3375 -5.03572 -31.3042 PRESSAVG: 43800 -45.5651 8.46939 -56.753 49.7115 38.0609 -60.7666 -73.0853 45.4349 64.6382 GPRESSAVG: 43800 -47.2855 3.58172 -56.1025 52.0771 38.6793 -50.533 -73.3399 38.7939 65.5254 TIMING: 43800 CPU: 130.343, 0.00283731/step Wall: 130.343, 0.00283731/step, 0 hours remaining, 206.378906 MB of memory in use. ENERGY: 43800 428.6608 1245.0311 1815.8612 65.0776 -253370.4168 29548.6348 82.4318 0.0000 14700.3043 -205484.4152 128.3814 -220184.7196 -205440.0234 128.3014 9.4418 52.5081 529193.2240 19.0447 18.9731 TCL: Setting parameter langevintemp to 132 TCL: Setting parameter langevinpistontemp to 132 TCL: Running for 600 steps PRESSURE: 43800 34.9322 -66.6479 -55.6617 -20.0701 93.0798 -52.581 -22.708 71.493 -97.8608 GPRESSURE: 43800 65.1262 -58.3733 3.81002 2.35052 123.443 18.2202 -18.4367 -4.93383 -31.4171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 43800 428.6608 1245.0311 1815.8612 65.0776 -253370.4166 29548.6347 82.4318 0.0000 14699.8536 -205484.8657 128.3775 -220184.7193 -205438.9506 128.3775 10.0504 52.3839 529193.2240 10.0504 52.3839 PRESSURE: 43840 -108.993 -89.6888 -66.9189 -50.2035 28.8259 -104.129 -16.2476 11.497 61.6017 GPRESSURE: 43840 -50.4697 -77.9501 -68.4463 -70.6905 45.2434 -126.928 26.0715 -15.0952 109.071 PRESSAVG: 43840 -93.2043 -55.2528 -76.1595 -14.1761 78.3988 -116.932 -31.1399 9.49409 -29.7949 GPRESSAVG: 43840 -93.0312 -56.0624 -73.7645 -22.4604 77.8608 -118.37 -29.1924 13.2083 -29.4581 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43840 CPU: 130.463, 0.0028386/step Wall: 130.463, 0.0028386/step, 0.00044156 hours remaining, 206.378906 MB of memory in use. ENERGY: 43840 436.0692 1293.0102 1821.0407 65.4050 -253362.0213 29471.5132 83.7966 0.0000 14685.5455 -205505.6409 128.2525 -220191.1864 -205460.7646 128.3017 -6.1884 34.6151 528959.1379 -14.8668 -14.8762 PRESSURE: 43880 -271.965 -41.7178 -82.7594 -42.4107 44.8854 -59.2534 -86.0679 -0.692359 -227.472 GPRESSURE: 43880 -193.823 -69.4388 -32.0586 -4.96149 68.8484 -64.3672 -73.9646 -29.2951 -200.182 PRESSAVG: 43880 -12.3633 -61.6981 -46.7306 -38.1057 57.1637 -66.8487 -21.2917 20.2228 40.9558 GPRESSAVG: 43880 -12.3617 -60.4277 -53.9613 -41.2917 58.4683 -67.2408 -14.5805 18.1727 39.1531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43880 CPU: 130.578, 0.00287224/step Wall: 130.578, 0.00287224/step, 0.000414879 hours remaining, 206.378906 MB of memory in use. ENERGY: 43880 426.8165 1295.9856 1810.0265 59.6381 -253137.0160 29285.2275 84.2396 0.0000 14654.3996 -205520.6826 127.9805 -220175.0821 -205474.3788 128.3386 -151.5172 -108.3856 529499.6892 28.5854 28.4199 PRESSURE: 43920 -106.199 37.6672 -13.2336 -5.14704 73.849 -35.7533 -22.983 -16.219 -66.0111 GPRESSURE: 43920 -68.0676 -14.3141 40.5486 33.8662 128.76 -57.0409 -46.0966 6.51305 -34.1561 PRESSAVG: 43920 -153.081 96.8686 -74.3628 79.1307 127.77 -5.4618 -77.9786 25.5603 7.56213 GPRESSAVG: 43920 -152.806 97.349 -69.3821 85.8715 126.832 -4.34811 -81.5307 24.4671 8.42664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43920 CPU: 130.695, 0.00290912/step Wall: 130.695, 0.00290912/step, 0.000387883 hours remaining, 206.378906 MB of memory in use. ENERGY: 43920 446.4492 1270.4145 1808.8995 61.6496 -253429.7262 29485.9897 86.6527 0.0000 14801.7345 -205467.9363 129.2672 -220269.6708 -205420.7479 128.7271 -32.7869 8.8456 529066.2439 -5.9162 -5.8492 PRESSURE: 43960 -215.272 112.344 -87.0822 -5.01109 -20.0957 49.4867 -92.4241 -9.61715 -119.969 GPRESSURE: 43960 -180.033 90.1894 -50.5956 50.219 39.418 62.3386 -97.1761 21.7362 -92.2223 PRESSAVG: 43960 -0.645328 33.7469 -27.9562 -54.1063 -5.88658 -24.9712 -41.6524 -36.1185 -12.4347 GPRESSAVG: 43960 0.849457 39.0878 -26.0088 -56.4643 -7.08275 -27.5815 -41.0921 -35.3638 -13.9653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43960 CPU: 130.809, 0.00286845/step Wall: 130.809, 0.00286846/step, 0.000350589 hours remaining, 206.378906 MB of memory in use. ENERGY: 43960 416.4450 1280.0236 1810.9086 67.0173 -253215.7884 29337.8523 90.2003 0.0000 14722.8193 -205490.5219 128.5780 -220213.3412 -205442.4256 128.5937 -118.4458 -77.6125 529951.3601 -6.3222 -6.7329 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44000 -180.227 139.514 -128.035 36.2017 -36.805 6.87477 -97.8445 -108.095 -173.715 GPRESSURE: 44000 -131.806 165.017 -47.4301 -3.77782 9.06563 -36.3106 -165.1 -45.9236 -143.348 PRESSAVG: 44000 -75.842 168.929 -132.643 56.7029 42.98 89.2131 -116.591 -2.72008 33.275 GPRESSAVG: 44000 -77.135 162.782 -132.572 57.5405 44.0797 82.3446 -125.438 6.63338 34.1734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44000 CPU: 131.08, 0.00675839/step Wall: 131.08, 0.00675839/step, 0.000750932 hours remaining, 207.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44000 419.0082 1260.6137 1816.6869 70.2645 -253067.4802 29249.0456 85.6396 0.0000 14702.2346 -205463.9871 128.3983 -220166.2217 -205411.4550 128.3467 -130.2489 -88.6960 530117.3663 0.1376 0.3727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 PRESSURE: 44040 -206.598 90.2315 -37.2409 30.9519 48.2185 45.1199 34.2294 -84.4317 241.183 GPRESSURE: 44040 -116.086 154.232 -26.0056 -46.4813 54.8812 69.2834 77.3727 -94.4092 280.642 PRESSAVG: 44040 -103.124 87.5735 -2.87049 3.81593 56.0056 123.953 51.8003 -5.99123 80.7127 GPRESSAVG: 44040 -102.589 92.4354 -3.96251 0.808716 55.9548 133.364 54.8658 -10.1728 79.1888 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44040 CPU: 131.206, 0.00317026/step Wall: 131.206, 0.00317026/step, 0.000317026 hours remaining, 207.683594 MB of memory in use. ENERGY: 44040 430.0439 1301.6244 1823.8449 68.1873 -253308.0436 29475.8215 86.5508 0.0000 14675.0682 -205446.9026 128.1610 -220121.9708 -205399.5070 128.7019 27.6011 73.1457 529416.9793 11.1982 10.8514 PRESSURE: 44080 12.5172 139.468 -22.3707 97.9132 3.97427 -38.0245 30.5949 -98.1171 28.9928 GPRESSURE: 44080 36.3693 143.344 13.0994 107.462 67.8818 0.692068 -5.23443 -96.3338 59.8913 PRESSAVG: 44080 -124.054 120.411 -110.219 71.8691 -2.99781 14.5963 -34.3071 -81.0225 79.6999 GPRESSAVG: 44080 -126.034 120.673 -110.215 73.688 -3.28974 9.84912 -39.2851 -83.2229 82.0261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44080 CPU: 131.323, 0.00291078/step Wall: 131.323, 0.00291078/step, 0.000258736 hours remaining, 207.683594 MB of memory in use. ENERGY: 44080 414.7856 1269.6067 1817.7784 71.1770 -253433.1051 29546.9995 86.5463 0.0000 14816.3515 -205409.8601 129.3949 -220226.2116 -205360.7518 129.0340 15.1614 54.7141 529623.3779 -15.7841 -15.7657 PRESSURE: 44120 -270.691 -23.8995 77.3643 -59.6165 30.0595 -10.9572 35.8593 31.7571 -88.1899 GPRESSURE: 44120 -173.191 -56.9202 45.59 -24.6564 36.608 -25.6583 22.8734 77.864 -80.4523 PRESSAVG: 44120 -74.7349 13.7033 48.4156 -28.7899 12.737 25.7998 49.2892 11.094 40.0156 GPRESSAVG: 44120 -70.1505 10.6439 46.4936 -32.0955 8.7017 27.2522 56.254 16.2411 38.9039 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44120 CPU: 131.439, 0.00289957/step Wall: 131.439, 0.00289957/step, 0.000225522 hours remaining, 207.683594 MB of memory in use. ENERGY: 44120 414.6924 1292.2601 1824.5368 65.0470 -253033.7440 29251.5017 87.3810 0.0000 14688.4840 -205409.8409 128.2782 -220098.3250 -205366.7408 129.2015 -109.6073 -72.3451 530027.4041 -7.3274 -7.5150 PRESSURE: 44160 15.8078 0.839787 42.8828 -33.9492 -236.101 -163.421 -54.8828 -136.844 -115.905 GPRESSURE: 44160 21.0248 -45.7404 24.3341 -28.6638 -166.638 -194.347 -39.3439 -99.0528 -79.0612 PRESSAVG: 44160 -1.58902 61.3702 37.0766 27.2395 9.52556 -119.994 -33.8767 -73.2959 21.0576 GPRESSAVG: 44160 -6.2832 60.8066 34.2034 29.9117 12.7129 -127.413 -27.5821 -63.9037 22.5519 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44160 CPU: 131.554, 0.00287951/step Wall: 131.554, 0.00287951/step, 0.000191967 hours remaining, 207.683594 MB of memory in use. ENERGY: 44160 430.7352 1284.2532 1813.9580 64.3447 -252916.9518 29122.9296 87.6105 0.0000 14714.4762 -205398.6443 128.5052 -220113.1205 -205350.6032 128.6374 -112.0663 -74.8916 530097.6407 9.6647 9.6605 PRESSURE: 44200 -81.6819 -43.8384 63.0014 -94.5592 78.3917 -28.8358 -46.6852 -35.2107 78.6683 GPRESSURE: 44200 -34.425 -34.5495 52.5032 -102.62 144.396 -24.3682 -46.909 -2.98316 96.4931 PRESSAVG: 44200 -26.7896 -51.5651 75.7342 -91.0271 19.889 -71.6357 -26.2869 -66.4359 13.0911 GPRESSAVG: 44200 -28.7107 -50.4287 80.851 -93.8636 21.1607 -66.9813 -31.3157 -71.5795 14.1113 TIMING: 44200 CPU: 131.671, 0.0029126/step Wall: 131.671, 0.0029126/step, 0.000161811 hours remaining, 207.683594 MB of memory in use. ENERGY: 44200 433.6638 1289.5030 1814.8901 70.4561 -253350.1048 29498.6529 93.1075 0.0000 14731.7650 -205418.0664 128.6562 -220149.8314 -205373.4735 128.4488 25.1260 68.8214 529490.3354 2.0635 2.1871 LDB: ============= START OF LOAD BALANCING ============== 135.419 LDB: ============== END OF LOAD BALANCING =============== 135.419 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 135.421 PRESSURE: 44240 11.1045 38.9656 79.1891 18.0798 8.80754 60.0765 -34.8409 38.8828 143.074 GPRESSURE: 44240 43.1682 72.7169 117.569 11.7473 67.021 76.4995 -22.2073 37.72 173.048 PRESSAVG: 44240 -47.2406 -28.9041 82.4094 -71.7678 63.2207 31.7485 -26.7629 12.9819 2.3284 GPRESSAVG: 44240 -45.714 -31.5787 78.385 -69.4044 62.0166 34.1782 -25.0692 11.7793 3.05608 TIMING: 44240 CPU: 131.79, 0.00297991/step Wall: 131.79, 0.00297991/step, 0.00013244 hours remaining, 206.824219 MB of memory in use. ENERGY: 44240 438.2513 1255.8222 1826.8803 66.2296 -253481.2085 29647.1925 88.6979 0.0000 14755.1376 -205402.9972 128.8603 -220158.1348 -205357.9462 129.0212 54.3288 94.4125 529541.0754 6.1028 6.4529 PRESSURE: 44280 41.9239 136.364 -36.3463 102.982 155.419 -22.8471 -124.226 -34.777 -273.626 GPRESSURE: 44280 50.4844 156.446 -17.7939 108.02 234.853 -98.0046 -150.089 5.98073 -228.834 PRESSAVG: 44280 -50.0631 18.4566 74.6116 -3.07257 18.2734 13.594 -30.6265 2.2772 -5.99361 GPRESSAVG: 44280 -50.8948 19.4684 71.7441 -4.02368 22.249 14.4906 -28.1941 -3.97287 -9.06541 TIMING: 44280 CPU: 131.904, 0.00286446/step Wall: 131.904, 0.00286446/step, 9.54819e-05 hours remaining, 207.027344 MB of memory in use. ENERGY: 44280 442.3063 1272.4071 1823.2442 71.9318 -253509.9162 29626.9181 89.4535 0.0000 14804.5049 -205379.1504 129.2914 -220183.6553 -205330.1805 129.2349 -25.4275 18.8345 529722.9125 -12.5944 -12.5704 PRESSURE: 44320 -204.715 83.3789 -19.8459 40.6167 -191.203 4.3542 -48.5208 -41.7247 28.3261 GPRESSURE: 44320 -166.584 65.2254 -28.428 -0.807865 -136.682 -58.0099 -47.3021 -4.95934 58.4683 PRESSAVG: 44320 -74.4427 50.8332 -11.6923 15.6949 104.785 79.9324 -62.5034 53.115 8.17134 GPRESSAVG: 44320 -70.3844 55.2178 -3.50721 20.7712 104.636 76.6466 -68.8974 59.8364 3.49679 TIMING: 44320 CPU: 132.018, 0.00283833/step Wall: 132.018, 0.00283833/step, 6.30741e-05 hours remaining, 207.027344 MB of memory in use. ENERGY: 44320 442.8406 1271.2502 1813.7896 56.8704 -253143.9590 29336.9023 86.3313 0.0000 14774.5967 -205361.3779 129.0302 -220135.9746 -205312.0491 128.8461 -122.5304 -81.5993 530070.3985 12.8380 12.5827 LDB: ============= START OF LOAD BALANCING ============== 135.708 LDB: Largest compute 4827 load 0.028212 is 24.6% of average load 0.114476 LDB: Average compute 0.001698 is 1.5% of average load 0.114476 LDB: TIME 135.71 LOAD: AVG 0.114476 MAX 0.161937 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.027 MB LDB: TIME 135.71 LOAD: AVG 0.114476 MAX 0.161937 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.027 MB LDB: TIME 135.71 LOAD: AVG 0.114476 MAX 0.161937 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.027 MB LDB: ============== END OF LOAD BALANCING =============== 135.712 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 135.716 PRESSURE: 44360 -80.8368 -34.866 -22.5185 -34.3732 -27.6072 -26.6099 -15.6507 -93.7597 -27.398 GPRESSURE: 44360 -45.5965 -105.269 -27.945 -18.7456 10.9502 -22.9584 57.5555 -119.579 20.9698 PRESSAVG: 44360 -38.7021 105.006 -15.1692 77.409 -7.68811 29.6416 -36.0316 -37.2023 46.6874 GPRESSAVG: 44360 -39.6833 99.985 -25.5161 69.522 -10.699 30.7147 -28.1947 -43.2883 50.374 TIMING: 44360 CPU: 132.142, 0.00310572/step Wall: 132.142, 0.00310572/step, 3.4508e-05 hours remaining, 206.378906 MB of memory in use. ENERGY: 44360 430.0017 1269.0250 1805.8950 63.8941 -253229.5056 29361.5753 87.1232 0.0000 14830.3828 -205381.6085 129.5174 -220211.9913 -205333.2978 129.0141 -45.2807 -4.5588 530066.3867 0.0991 -0.0028 PRESSURE: 44400 -23.6375 152.077 100.244 164.931 133.381 41.4026 112.38 -23.6441 92.7866 GPRESSURE: 44400 4.8806 160.81 140.574 173.107 166.589 49.7113 67.0915 -34.3284 150.612 PRESSAVG: 44400 -70.2487 -7.90837 -26.6111 -2.16918 52.005 78.5081 -17.7743 7.85076 -12.7026 GPRESSAVG: 44400 -74.6619 -8.12509 -16.8666 4.00429 54.1977 85.738 -23.6732 5.85312 -11.4379 TIMING: 44400 CPU: 132.257, 0.00286219/step Wall: 132.257, 0.00286219/step, 0 hours remaining, 206.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44400 447.6854 1296.9839 1818.2880 67.3084 -253295.3019 29428.1341 85.1224 0.0000 14786.9484 -205364.8312 129.1381 -220151.7796 -205318.1933 128.8447 67.5100 107.3604 529535.7636 -10.3154 -10.6340 TCL: Setting parameter langevintemp to 133 TCL: Setting parameter langevinpistontemp to 133 TCL: Running for 600 steps PRESSURE: 44400 -22.9475 150.799 100.68 163.653 132.262 38.2358 112.817 -26.811 90.4799 GPRESSURE: 44400 4.91477 160.672 140.67 172.969 166.737 49.5285 67.1879 -34.5113 150.508 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 447.6854 1296.9839 1818.2880 67.3084 -253295.3013 29428.1341 85.1224 0.0000 14786.5067 -205365.2723 129.1342 -220151.7790 -205320.0090 129.1342 66.5981 107.3866 529535.7636 66.5981 107.3866 PRESSURE: 44440 -244.246 12.0621 -9.42032 26.5985 -15.3945 65.9108 21.7301 33.2291 -201.007 GPRESSURE: 44440 -178.019 32.7068 -2.58021 12.1471 -13.9166 39.481 -29.2212 47.4907 -147.472 PRESSAVG: 44440 -30.8515 22.9696 6.12578 42.1174 57.8304 3.12947 31.5448 -36.5762 22.5696 GPRESSAVG: 44440 -25.9436 27.4748 -2.04165 37.6298 51.7795 0.0691495 37.5566 -33.5492 23.6125 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44440 CPU: 132.378, 0.00287468/step Wall: 132.378, 0.00287468/step, 0.000447172 hours remaining, 206.378906 MB of memory in use. ENERGY: 44440 425.2553 1249.7425 1807.0543 60.5407 -252914.6726 29152.6787 83.5474 0.0000 14814.6374 -205321.2163 129.3799 -220135.8537 -205274.2700 129.0331 -153.5493 -113.1358 530323.8183 16.5162 16.4828 PRESSURE: 44480 -113.443 26.696 -52.5641 47.9936 27.7001 -42.4288 -90.2157 -110.908 -3.59733 GPRESSURE: 44480 -63.8798 -12.0701 -79.4977 81.9712 75.9022 14.1142 -109.035 -117.438 24.4521 PRESSAVG: 44480 -109.716 153.998 -34.5481 172.314 156.293 51.9821 -41.9746 7.57854 -37.0579 GPRESSAVG: 44480 -109.153 148.154 -26.4823 182.293 158.758 53.0242 -50.033 8.66802 -39.8582 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44480 CPU: 132.495, 0.00291062/step Wall: 132.495, 0.00291062/step, 0.000420423 hours remaining, 206.378906 MB of memory in use. ENERGY: 44480 432.9092 1286.6378 1809.5968 60.9178 -253304.9597 29456.9801 84.1470 0.0000 14885.4930 -205288.2780 129.9987 -220173.7710 -205237.6232 129.5610 -29.7801 12.1582 529793.2303 3.1730 3.2487 PRESSURE: 44520 -19.056 -74.8892 -6.02274 -63.2527 -53.5318 56.6615 -93.3716 -42.6722 -156.463 GPRESSURE: 44520 51.9628 -116.613 16.4043 -41.413 -11.0202 -11.6784 -137.314 -27.8438 -151.839 PRESSAVG: 44520 -59.0986 -27.1028 -82.0842 -14.8898 58.6043 16.4714 -150.019 -69.7114 -3.00786 GPRESSAVG: 44520 -60.4879 -24.136 -90.8509 -17.7384 61.1003 18.4095 -140.785 -74.497 -4.64109 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44520 CPU: 132.61, 0.0028763/step Wall: 132.61, 0.0028763/step, 0.000383507 hours remaining, 206.378906 MB of memory in use. ENERGY: 44520 443.5735 1277.9824 1815.3729 68.5477 -253179.3818 29365.7551 91.0582 0.0000 14874.6230 -205242.4692 129.9038 -220117.0921 -205192.9302 129.8183 -76.3504 -36.9655 529384.1495 -1.1674 -1.3429 PRESSURE: 44560 -224.836 73.8763 124.369 54.4216 31.3399 92.1347 27.0556 -32.5182 -91.1202 GPRESSURE: 44560 -188.121 47.1436 178.353 12.6817 56.539 98.5815 -19.7496 -102.262 -19.6224 PRESSAVG: 44560 24.801 62.2251 83.9495 62.1717 87.6426 15.8772 -6.06555 -90.1112 -121.427 GPRESSAVG: 44560 27.0546 53.9978 92.5298 61.1337 86.6446 18.7426 -10.8059 -88.0247 -122.919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44560 CPU: 132.726, 0.00291899/step Wall: 132.726, 0.00291899/step, 0.000356766 hours remaining, 206.378906 MB of memory in use. ENERGY: 44560 445.6779 1249.6333 1808.9545 65.2133 -253183.8394 29462.2018 89.1500 0.0000 14873.3941 -205189.6144 129.8931 -220063.0085 -205141.9395 129.8627 -94.8719 -50.4015 529737.0831 -2.9945 -3.0734 PRESSURE: 44600 -32.6048 -20.436 107.024 -11.6893 -9.22594 -13.3704 -46.9573 -90.4018 -22.9658 GPRESSURE: 44600 30.0641 56.6095 88.7634 -37.6634 49.5563 21.8604 2.28542 -105.936 -25.8675 PRESSAVG: 44600 -102.534 15.8583 38.1555 10.2865 9.11844 118.511 -89.7639 0.246003 53.4402 GPRESSAVG: 44600 -105.05 28.4636 39.0356 2.31573 6.72432 109.027 -92.1682 -2.54959 57.9023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44600 CPU: 132.843, 0.00290432/step Wall: 132.843, 0.00290432/step, 0.000322702 hours remaining, 206.378906 MB of memory in use. ENERGY: 44600 412.4186 1281.1215 1805.8426 63.5977 -253085.6251 29385.4548 84.7505 0.0000 14848.6482 -205203.7913 129.6769 -220052.4394 -205153.7966 129.6690 -21.5988 17.9176 529965.1565 -13.3251 -13.4744 PRESSURE: 44640 -50.1968 -22.2339 136.017 -43.4173 226.671 52.5826 -53.2808 74.2636 149.312 GPRESSURE: 44640 0.470163 -0.594768 152.668 -74.9447 244.7 27.6707 -76.6592 89.0838 208.953 PRESSAVG: 44640 -2.41392 13.4346 102.868 13.6324 11.3146 -5.9714 -72.2625 -32.1418 -14.9391 GPRESSAVG: 44640 -3.12747 7.36622 106.058 19.1239 12.2632 -8.29917 -70.7184 -29.2565 -14.1029 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44640 CPU: 132.957, 0.00285715/step Wall: 132.957, 0.00285715/step, 0.000285715 hours remaining, 206.378906 MB of memory in use. ENERGY: 44640 443.5067 1269.4017 1817.7167 60.3202 -253295.7035 29583.4994 84.4527 0.0000 14840.3103 -205196.4957 129.6041 -220036.8060 -205153.2116 129.6279 108.5952 151.3744 529282.2174 -2.0128 -1.6557 PRESSURE: 44680 -79.1917 155.001 113.674 43.7621 128.747 -115.284 -73.9583 31.8764 -149.384 GPRESSURE: 44680 -40.9342 224.468 147.973 17.8836 157.678 -64.6609 -76.3382 43.9502 -97.4692 PRESSAVG: 44680 -153.039 55.9872 103.154 -14.9433 205.601 -41.7671 -84.4375 49.0698 2.29522 GPRESSAVG: 44680 -157.108 57.0538 94.7535 -17.1199 208.048 -40.5953 -80.2992 52.5545 2.37827 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44680 CPU: 133.07, 0.0028417/step Wall: 133.07, 0.0028417/step, 0.000252596 hours remaining, 206.378906 MB of memory in use. ENERGY: 44680 429.9219 1268.6430 1822.7484 61.5039 -252929.9640 29307.3977 90.0243 0.0000 14803.3448 -205146.3801 129.2813 -219949.7248 -205099.2769 129.2974 -33.2763 6.4247 529818.3781 18.2856 17.7729 PRESSURE: 44720 -354.949 227.101 45.9501 114.188 40.98 -11.0291 -46.701 68.2875 -39.6878 GPRESSURE: 44720 -307.46 257.318 113.332 46.5542 64.1948 -69.694 -92.2859 68.3144 13.2613 PRESSAVG: 44720 -106.407 143.579 116.022 27.7384 137.423 -38.5615 -26.7834 83.7631 5.19829 GPRESSAVG: 44720 -101.537 144.854 113.812 28.2487 138.622 -40.0477 -26.0514 84.094 -0.415914 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44720 CPU: 133.186, 0.00287633/step Wall: 133.186, 0.00287633/step, 0.000223715 hours remaining, 206.378906 MB of memory in use. ENERGY: 44720 428.7810 1254.6752 1820.0976 63.3945 -253001.3714 29258.7132 94.5502 0.0000 14944.0080 -205137.1516 130.5097 -220081.1596 -205086.4138 129.9450 -117.8856 -76.6679 529787.8582 12.0714 12.2231 PRESSURE: 44760 -143.76 -29.6383 -93.4153 -127.344 23.0712 75.993 -74.5362 138.199 -92.8064 GPRESSURE: 44760 -123.471 62.7173 -122.017 -145.774 39.8031 85.0774 -115.97 83.5202 -9.23527 PRESSAVG: 44760 -106.213 100.498 -25.115 -12.0755 61.6485 -52.9968 -66.1106 16.4079 -81.0627 GPRESSAVG: 44760 -107.439 100.332 -19.4244 -7.68435 57.8263 -51.1608 -76.4912 13.3031 -76.668 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44760 CPU: 133.3, 0.00287122/step Wall: 133.3, 0.00287122/step, 0.000191414 hours remaining, 206.378906 MB of memory in use. ENERGY: 44760 441.8537 1267.3671 1802.9862 61.9047 -252923.9773 29355.1789 89.7186 0.0000 14823.9219 -205081.0463 129.4610 -219904.9682 -205034.9697 129.9167 -71.1650 -30.9676 529839.3944 -41.8757 -42.0936 PRESSURE: 44800 -219.229 96.0477 -35.4553 32.27 -180.592 13.6245 -10.5307 45.9695 235.27 GPRESSURE: 44800 -145.065 114.959 -28.3819 16.3314 -149.544 -30.6793 -13.8321 -6.80296 252.688 PRESSAVG: 44800 -109.725 127.179 -90.0862 53.6173 71.6888 -32.0386 -73.2908 14.1602 49.1438 GPRESSAVG: 44800 -111.591 128.746 -87.2099 50.8822 72.5953 -28.9561 -69.4511 9.8483 50.7359 TIMING: 44800 CPU: 133.417, 0.00290403/step Wall: 133.417, 0.00290403/step, 0.000161335 hours remaining, 206.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44800 442.4019 1284.3778 1813.7128 67.0269 -252943.7535 29327.7681 92.9062 0.0000 14833.6568 -205081.9030 129.5460 -219915.5598 -205036.9261 130.0191 -54.8501 -13.9738 529983.6599 3.7027 3.9135 PRESSURE: 44840 -291.937 150.729 -160.67 88.1406 205.597 -3.3234 -118.178 -1.31754 -155.051 GPRESSURE: 44840 -249.181 229.459 -121.289 24.8394 248.96 72.7326 -50.9923 -30.6262 -112.231 PRESSAVG: 44840 -146.204 77.8103 -44.0229 16.1855 112.254 60.6293 -6.42923 70.6663 25.4341 GPRESSAVG: 44840 -144.973 78.9247 -41.2482 17.6518 114.64 56.4918 -8.22465 70.9083 22.208 TIMING: 44840 CPU: 133.533, 0.00291358/step Wall: 133.533, 0.00291358/step, 0.000129492 hours remaining, 206.378906 MB of memory in use. ENERGY: 44840 400.1229 1278.2762 1823.4795 65.3254 -252778.9825 29147.5479 84.4296 0.0000 14908.8863 -205070.9147 130.2030 -219979.8010 -205022.9283 130.0337 -80.4634 -37.4840 529770.1347 -2.8384 -2.7083 PRESSURE: 44880 -161.763 131.331 -28.0222 76.9855 85.2169 50.1409 49.0669 28.1106 -11.577 GPRESSURE: 44880 -149.581 76.0897 -56.8343 140.021 167.3 21.2799 59.5178 29.5205 17.291 PRESSAVG: 44880 -187.196 74.1809 -107.085 13.083 91.9465 10.7659 -45.9322 -5.11985 86.9495 GPRESSAVG: 44880 -189.019 71.4771 -114.945 8.78693 92.0035 4.26066 -46.8405 -0.703522 89.2539 TIMING: 44880 CPU: 133.649, 0.00290777/step Wall: 133.649, 0.00290777/step, 9.69257e-05 hours remaining, 206.378906 MB of memory in use. ENERGY: 44880 441.0336 1321.8337 1809.9740 62.1505 -253003.1343 29357.3404 84.5540 0.0000 14837.0601 -205089.1879 129.5757 -219926.2480 -205041.8982 130.2302 -29.3744 11.6700 529508.9157 -2.7668 -2.5872 PRESSURE: 44920 -83.7707 146.081 -121.838 82.8079 -10.7554 -57.7939 -99.1413 -86.6729 -125.387 GPRESSURE: 44920 -39.0956 134.752 -116.032 85.8304 15.2766 -10.3747 -61.9373 -80.2413 -76.7136 PRESSAVG: 44920 -69.7685 63.3027 -36.2545 3.03066 56.0336 -25.3215 17.8105 -49.5844 -24.4928 GPRESSAVG: 44920 -69.7263 64.2666 -38.338 4.6628 55.8376 -18.9332 21.5558 -49.335 -24.5633 TIMING: 44920 CPU: 133.764, 0.00286777/step Wall: 133.764, 0.00286777/step, 6.37282e-05 hours remaining, 206.378906 MB of memory in use. ENERGY: 44920 417.2230 1303.2295 1816.6308 55.9601 -252869.3849 29301.9298 87.3389 0.0000 14836.3265 -205050.7462 129.5693 -219887.0727 -205005.4505 130.1662 -73.3042 -33.5109 530278.8863 -12.7426 -12.8173 PRESSURE: 44960 -112.878 22.3224 -128.987 -40.8797 -57.4698 106.338 -100.179 97.5943 9.88065 GPRESSURE: 44960 -92.5749 22.1913 -63.4946 -46.293 -4.17371 91.08 -98.8295 78.5456 57.552 PRESSAVG: 44960 -6.8051 135.317 -114.497 78.6582 67.0093 64.1134 -87.7553 40.5427 -41.2379 GPRESSAVG: 44960 -6.83637 132.029 -120.157 83.2249 69.8871 63.9512 -81.0784 38.7184 -44.4234 TIMING: 44960 CPU: 133.879, 0.00286964/step Wall: 133.879, 0.00286964/step, 3.18848e-05 hours remaining, 206.378906 MB of memory in use. ENERGY: 44960 412.3372 1286.8086 1809.0804 70.5181 -252885.6617 29265.1269 86.9727 0.0000 14944.5678 -205010.2499 130.5146 -219954.8177 -204964.3768 130.4218 -53.4890 -13.0655 530177.4320 6.3221 6.2091 PRESSURE: 45000 233.583 -31.337 -121.56 -69.778 396.63 -67.0062 -116.559 -98.563 404.826 GPRESSURE: 45000 294.557 37.5604 -64.0671 -73.0951 402.101 -75.9357 -114.534 -67.4049 459.803 PRESSAVG: 45000 -79.8547 133.503 -70.0342 80.6885 35.2106 -45.5391 -53.7121 -68.7697 70.326 GPRESSAVG: 45000 -78.3764 140.605 -61.1606 75.8917 32.3656 -45.3418 -60.7094 -66.9321 71.2784 TIMING: 45000 CPU: 133.994, 0.00288074/step Wall: 133.994, 0.00288073/step, 0 hours remaining, 206.378906 MB of memory in use. ENERGY: 45000 424.1734 1328.3614 1805.8747 62.1510 -253334.1549 29757.3289 84.2064 0.0000 14883.2448 -204988.8142 129.9791 -219872.0591 -204942.8867 130.3069 345.0130 385.4869 528776.5531 8.5606 8.4225 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 229.915 -29.9143 -119.288 -68.3554 399.475 -67.4372 -114.287 -98.9943 403.75 GPRESSURE: 45000 294.313 37.5251 -64.2044 -73.1305 402.327 -75.8143 -114.672 -67.2839 459.945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 45000 424.1734 1328.3614 1805.8747 62.1510 -253334.1553 29757.3288 84.2064 0.0000 14882.7941 -204989.2655 129.9751 -219872.0596 -204944.2487 129.9751 344.3803 385.5285 528776.5531 344.3803 385.5285 PRESSURE: 45040 -10.6985 55.9809 -33.7378 51.2516 40.5791 69.6665 -21.5714 84.9457 -90.7734 GPRESSURE: 45040 -4.47504 47.1096 -81.6092 55.5447 111.957 12.9804 -53.7942 124.259 -41.2004 PRESSAVG: 45040 11.908 49.5817 -112.587 31.528 80.5857 -15.7249 -101.7 -22.1104 -62.6164 GPRESSAVG: 45040 12.0117 43.3765 -111.042 37.3678 76.833 -13.8419 -98.1201 -18.6077 -58.6381 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45040 CPU: 134.249, 0.00286453/step Wall: 134.249, 0.00286453/step, 0.000445594 hours remaining, 206.503906 MB of memory in use. ENERGY: 45040 428.2949 1313.8939 1807.1947 61.3419 -252790.8598 29235.9525 84.7442 0.0000 14896.3819 -204963.0558 130.0938 -219859.4377 -204915.8499 130.3501 -20.2976 22.0939 529401.8013 9.9591 10.0689 PRESSURE: 45080 -384.796 85.1818 -76.7291 121.933 134.14 -27.2278 -140.216 10.0169 -212.859 GPRESSURE: 45080 -315.895 103.616 -90.8129 128.979 138.822 13.4607 -146.925 -42.9545 -158.925 PRESSAVG: 45080 -84.8232 79.436 41.2398 87.913 158.655 -30.9515 19.2912 3.11823 -52.1118 GPRESSAVG: 45080 -82.4726 79.7982 45.3943 86.1596 159.705 -31.2207 15.4044 -4.94574 -55.0001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45080 CPU: 134.365, 0.00289276/step Wall: 134.365, 0.00289276/step, 0.000417842 hours remaining, 206.503906 MB of memory in use. ENERGY: 45080 442.1661 1297.9715 1800.3446 64.4116 -252725.9235 29172.4499 89.3173 0.0000 14954.1421 -204905.1204 130.5982 -219859.2625 -204859.8493 130.8022 -154.5048 -111.9995 529453.7265 7.2399 7.4107 PRESSURE: 45120 -121.445 -49.2015 -55.5658 4.19191 120.289 -28.4838 -125.403 34.0695 -12.0162 GPRESSURE: 45120 -119.911 -12.0439 -63.6417 -10.4242 198.914 -84.6219 -160.351 94.1209 28.6448 PRESSAVG: 45120 -180.117 84.7235 -24.7407 142.055 145.536 -64.8673 -95.0418 -8.29447 -9.89862 GPRESSAVG: 45120 -180.266 90.0823 -27.8582 143.224 150.195 -64.7434 -89.4213 -5.33626 -14.064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45120 CPU: 134.48, 0.00288383/step Wall: 134.48, 0.00288383/step, 0.000384511 hours remaining, 206.503906 MB of memory in use. ENERGY: 45120 439.0994 1258.1106 1822.8943 66.1724 -252947.9699 29468.2930 89.6543 0.0000 14908.1142 -204895.6317 130.1963 -219803.7459 -204850.0628 130.8678 -4.3907 35.8829 529113.8920 -14.8265 -14.7118 PRESSURE: 45160 -286.081 250.849 -120.807 279.308 -17.0005 -19.5197 -91.5252 -35.2205 -97.0814 GPRESSURE: 45160 -240.302 275.195 -151.997 175.904 22.6456 27.4993 -88.7608 -96.495 -64.4275 PRESSAVG: 45160 -85.9536 87.384 -136.572 125.678 61.5686 -45.0428 -161.815 -24.8939 6.30013 GPRESSAVG: 45160 -88.2308 85.7872 -143.411 125.139 62.8139 -50.1139 -162.173 -24.7444 6.62127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45160 CPU: 134.594, 0.0028414/step Wall: 134.594, 0.0028414/step, 0.000347282 hours remaining, 206.503906 MB of memory in use. ENERGY: 45160 427.8322 1293.7423 1818.1544 71.3022 -252720.1489 29158.5421 93.4377 0.0000 14969.0317 -204888.1064 130.7283 -219857.1381 -204843.8527 130.8077 -133.3875 -94.0281 529711.6879 -6.0283 -6.2652 PRESSURE: 45200 -88.6314 68.7209 -181.35 49.7028 173.988 88.5648 -72.2914 69.5348 300.694 GPRESSURE: 45200 -8.51619 55.1466 -165.861 24.5518 193.361 122.51 -65.504 61.708 335.194 PRESSAVG: 45200 -16.0183 74.5919 -135.257 75.2072 -13.7888 36.191 -71.733 15.8841 62.663 GPRESSAVG: 45200 -14.1185 78.2891 -135.771 69.1587 -17.3195 41.9499 -67.845 18.6801 64.1348 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45200 CPU: 134.709, 0.0028637/step Wall: 134.709, 0.0028637/step, 0.000318189 hours remaining, 206.503906 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: 45200 421.5918 1302.4688 1801.2788 61.8311 -253043.3781 29556.2877 85.5167 0.0000 14932.7656 -204881.6376 130.4116 -219814.4032 -204835.4972 130.7523 128.6836 173.3461 529322.1685 10.9520 10.8989 PRESSURE: 45240 -21.9628 27.5294 -292.359 -10.079 12.0696 -51.4044 -146.361 -72.743 -290.525 GPRESSURE: 45240 23.0676 9.89275 -308.253 -23.4273 27.1816 -15.4336 -162.101 -97.4734 -235.893 PRESSAVG: 45240 -104.449 81.8175 -233.565 54.4222 125.224 65.251 -89.836 48.7765 10.6759 GPRESSAVG: 45240 -102.812 73.0963 -226.113 53.36 121.652 63.5302 -99.3123 45.9351 11.8768 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45240 CPU: 134.824, 0.00289127/step Wall: 134.824, 0.00289127/step, 0.000289127 hours remaining, 206.503906 MB of memory in use. ENERGY: 45240 429.2535 1287.9951 1831.4428 70.6640 -252801.5467 29204.2197 82.1477 0.0000 15016.2393 -204879.5846 131.1406 -219895.8239 -204827.6829 130.7592 -100.1395 -61.8813 529863.8255 10.4838 10.2391 PRESSURE: 45280 -280.49 48.7275 -99.6633 29.545 -163.007 -8.60878 -74.3984 -32.4989 77.2726 GPRESSURE: 45280 -233.029 27.765 -143.976 27.6097 -123.793 -47.5859 0.384626 -55.6428 112.538 PRESSAVG: 45280 -85.2061 58.8524 -259.135 28.472 107.923 -2.69689 -175.046 -34.276 -41.5491 GPRESSAVG: 45280 -88.5933 67.7796 -260.955 33.2157 108.856 -4.13384 -168.644 -38.4337 -39.2117 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45280 CPU: 134.94, 0.00289508/step Wall: 134.94, 0.00289508/step, 0.000257341 hours remaining, 206.503906 MB of memory in use. ENERGY: 45280 423.8423 1274.0848 1818.8583 57.6751 -252628.7615 29112.9069 84.3730 0.0000 14997.5868 -204859.4342 130.9777 -219857.0210 -204810.8691 130.9941 -122.0747 -81.4282 529810.4180 -6.2775 -6.3165 PRESSURE: 45320 -207.059 -91.7581 -58.5108 -89.5788 84.5857 11.392 -120.647 -30.7642 90.9348 GPRESSURE: 45320 -172.158 -151.041 -61.3506 5.56814 114.791 66.9847 -95.1148 -32.4382 142.743 PRESSAVG: 45320 -123.002 -26.4001 -48.6707 -32.8078 -15.7798 -13.244 -81.6799 -47.6696 134.155 GPRESSAVG: 45320 -122.829 -34.3049 -43.6609 -30.8756 -15.1818 -18.9726 -90.4292 -34.6929 132.609 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45320 CPU: 135.055, 0.00287245/step Wall: 135.055, 0.00287245/step, 0.000223413 hours remaining, 206.503906 MB of memory in use. ENERGY: 45320 417.7243 1315.5467 1821.8796 66.2259 -252707.0243 29151.5976 85.6356 0.0000 14968.2291 -204880.1855 130.7213 -219848.4146 -204831.8741 130.8928 -10.5128 28.4583 529899.9419 -1.5423 -1.8004 PRESSURE: 45360 -130.574 88.8631 -39.0571 72.7533 -19.3831 36.4826 -26.084 -18.487 -136.006 GPRESSURE: 45360 -52.3749 98.6113 42.9974 54.6091 3.96466 96.5151 -32.7725 -38.9055 -109.645 PRESSAVG: 45360 -176.13 101.4 43.3745 96.2651 74.2627 4.73985 30.4449 -48.2644 95.4944 GPRESSAVG: 45360 -173.486 110.883 42.1328 95.0892 74.0745 9.44525 37.3647 -58.3367 93.2851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45360 CPU: 135.171, 0.00289469/step Wall: 135.171, 0.00289469/step, 0.000192979 hours remaining, 206.503906 MB of memory in use. ENERGY: 45360 451.2607 1284.4402 1815.2060 66.1358 -252849.7051 29222.9202 86.4747 0.0000 15082.1255 -204841.1421 131.7160 -219923.2676 -204795.3692 131.0739 -95.3210 -52.6852 529752.8174 -2.1244 -2.0421 PRESSURE: 45400 -87.9377 115.705 -13.4624 80.6771 194.803 -29.3015 -41.2568 -100.887 -80.6433 GPRESSURE: 45400 -59.48 149.313 64.1076 41.7609 208.736 1.94393 -66.7839 -136.111 0.486578 PRESSAVG: 45400 -16.2985 64.3212 -53.9071 41.0922 90.6423 -35.6859 -60.1356 -98.936 -41.8872 GPRESSAVG: 45400 -16.8335 62.5159 -57.4975 36.6487 90.4538 -32.3646 -58.3226 -97.8205 -40.8004 TIMING: 45400 CPU: 135.286, 0.00289313/step Wall: 135.286, 0.00289313/step, 0.00016073 hours remaining, 206.503906 MB of memory in use. ENERGY: 45400 430.4501 1257.8461 1824.1872 69.4194 -252839.7065 29303.7596 82.3086 0.0000 15046.5561 -204825.1793 131.4053 -219871.7355 -204777.7075 131.3286 8.7406 49.9143 529715.4796 10.8189 10.9400 PRESSURE: 45440 -193.49 240.366 -0.675244 180.326 -62.1104 -10.8412 34.5103 -58.0151 -400.513 GPRESSURE: 45440 -106.717 231.957 -19.2987 190.301 -44.838 -8.17027 65.9803 -90.7302 -370.777 PRESSAVG: 45440 -76.7574 181.309 0.0199123 132.585 113.885 -15.0379 -9.0929 -72.0819 -79.1119 GPRESSAVG: 45440 -77.1134 177.965 -2.69794 138.488 111.663 -18.7128 -12.2786 -68.3523 -76.6029 TIMING: 45440 CPU: 135.402, 0.00289228/step Wall: 135.402, 0.00289228/step, 0.000128546 hours remaining, 206.503906 MB of memory in use. ENERGY: 45440 453.1973 1278.1134 1819.4452 60.0461 -252534.4313 29037.6325 92.0854 0.0000 15003.7549 -204790.1566 131.0315 -219793.9114 -204740.5459 131.5050 -218.7047 -174.1106 529927.0455 -13.9949 -14.0179 PRESSURE: 45480 -139.336 165.04 -12.8835 122.189 139.314 13.4447 32.8997 24.4786 -143.686 GPRESSURE: 45480 -99.5775 127.162 -42.2407 68.8007 202.765 -8.44156 98.5138 33.4943 -121.199 PRESSAVG: 45480 -104.423 71.0121 -28.6021 15.0412 131.06 5.53057 12.9924 -20.5236 -5.07553 GPRESSAVG: 45480 -102.298 72.0837 -29.1347 14.2664 128.968 9.74534 18.9426 -21.7576 -4.58878 TIMING: 45480 CPU: 135.518, 0.00288659/step Wall: 135.518, 0.0028866/step, 9.62198e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 45480 443.6121 1267.7057 1816.3397 74.2352 -252809.3019 29348.0817 91.8701 0.0000 15006.9134 -204760.5441 131.0591 -219767.4574 -204713.8274 131.4407 -47.9030 -6.0038 529332.6511 7.1872 7.3604 PRESSURE: 45520 -237.886 -15.7856 87.3423 -12.6147 -53.6461 -95.695 103.853 -102.382 -37.0636 GPRESSURE: 45520 -225.277 -22.4232 124.189 3.75048 52.1207 -68.5122 109.944 -113.957 -37.814 PRESSAVG: 45520 -112.132 164.295 13.7214 141.505 116.926 -43.6315 47.1007 -23.0197 -11.6048 GPRESSAVG: 45520 -117.057 164.585 22.1119 138.495 121.74 -47.4612 43.0041 -21.802 -12.0189 TIMING: 45520 CPU: 135.634, 0.00290539/step Wall: 135.634, 0.00290539/step, 6.45642e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 45520 437.1309 1304.2751 1827.3817 63.7520 -252654.9064 29209.2798 84.7510 0.0000 14994.4281 -204733.9079 130.9501 -219728.3359 -204683.0459 131.3766 -109.5318 -70.3233 529689.8365 -2.2704 -2.4455 PRESSURE: 45560 -214.982 5.35477 -106.282 74.9483 37.0199 142.174 -68.9849 44.1104 -154.143 GPRESSURE: 45560 -167.487 2.3128 -73.4418 109.645 72.5339 175.214 -103.771 24.4852 -109.376 PRESSAVG: 45560 -60.7293 1.18883 -47.6596 43.6963 131.712 92.705 -18.0824 36.4717 -31.3846 GPRESSAVG: 45560 -61.7575 -4.38884 -48.9842 45.5531 134.527 95.1189 -21.6423 38.5871 -33.2319 TIMING: 45560 CPU: 135.75, 0.00290129/step Wall: 135.75, 0.00290129/step, 3.22365e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 45560 445.3678 1261.8993 1835.0974 64.8659 -252588.0309 29125.9837 87.5275 0.0000 15063.1547 -204704.1347 131.5503 -219767.2893 -204657.6955 131.4046 -110.7019 -68.1096 529554.1429 13.1993 13.1794 PRESSURE: 45600 -57.5532 -9.69264 -71.4368 14.7325 67.5221 94.4244 -58.2609 -40.7906 54.5038 GPRESSURE: 45600 -10.4318 -33.0226 -59.3603 21.1857 96.2944 101.914 -95.1802 -79.4315 108.014 PRESSAVG: 45600 -113.472 59.4036 -63.9858 114.792 38.7516 137.857 -35.2644 13.1531 119.817 GPRESSAVG: 45600 -115.115 64.0132 -70.1391 112.2 42.7506 136.347 -32.6389 9.21441 118.701 TIMING: 45600 CPU: 135.866, 0.00289133/step Wall: 135.866, 0.00289133/step, 0 hours remaining, 206.503906 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: 45600 446.7514 1288.2845 1822.6485 65.3992 -252779.2897 29274.4427 87.1693 0.0000 15082.2595 -204712.3347 131.7171 -219794.5942 -204664.5956 131.6867 21.4909 64.6254 529706.1361 15.0323 15.4454 TCL: Setting parameter langevintemp to 135 TCL: Setting parameter langevinpistontemp to 135 TCL: Running for 600 steps PRESSURE: 45600 -58.8748 -11.1116 -70.8465 13.3132 68.2829 93.242 -57.6705 -41.9732 56.7064 GPRESSURE: 45600 -10.4178 -33.0466 -59.6494 21.1614 96.5591 101.86 -95.4692 -79.4856 107.769 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 446.7514 1288.2845 1822.6485 65.3992 -252779.2899 29274.4427 87.1693 0.0000 15081.8059 -204712.7885 131.7132 -219794.5944 -204664.6355 131.7132 22.0381 64.6369 529706.1361 22.0381 64.6369 PRESSURE: 45640 -119.202 122.122 -6.5396 121.015 179.923 131.133 -27.5777 51.8654 160.373 GPRESSURE: 45640 -83.7311 152.446 -9.40594 80.1556 216.614 88.5835 -23.7921 79.4348 225.546 PRESSAVG: 45640 -110.026 21.2403 -39.6536 24.7074 125.668 140.617 -45.9339 32.3641 22.4678 GPRESSAVG: 45640 -102.885 18.8206 -45.2519 24.2014 120.703 141.347 -45.921 34.8271 19.8355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45640 CPU: 135.988, 0.00290046/step Wall: 135.988, 0.00290046/step, 0.000451183 hours remaining, 206.503906 MB of memory in use. ENERGY: 45640 451.7243 1315.3038 1827.8403 61.2063 -252839.5022 29333.6859 87.0695 0.0000 15067.4739 -204695.1982 131.5880 -219762.6721 -204649.0619 131.5739 73.6980 119.4765 530049.9696 12.7031 12.5511 PRESSURE: 45680 -293.798 27.5242 33.8055 -7.1485 -26.3773 -105.871 15.1427 -85.7038 107.333 GPRESSURE: 45680 -240.151 60.2305 17.1981 28.9011 49.5087 -152.091 66.5696 -3.3125 108.081 PRESSAVG: 45680 -160.389 63.7716 1.73255 48.9343 19.3317 21.9843 -22.183 -0.763089 82.3069 GPRESSAVG: 45680 -163.593 65.315 7.14811 47.5884 17.9452 27.9299 -25.8806 -5.08544 86.329 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45680 CPU: 136.104, 0.00290085/step Wall: 136.104, 0.00290085/step, 0.000419012 hours remaining, 206.503906 MB of memory in use. ENERGY: 45680 422.4963 1286.3610 1816.3360 74.9063 -252547.6810 29113.6168 83.5953 0.0000 15074.6363 -204675.7331 131.6505 -219750.3693 -204630.6317 131.7603 -70.9476 -27.5205 530468.9491 -19.5834 -19.7728 PRESSURE: 45720 -142.92 214.034 101.314 138.459 -25.9191 -45.7313 6.19294 3.06699 -119.89 GPRESSURE: 45720 -78.8972 194.208 119.514 145.813 -10.3883 -34.7465 70.4083 -11.0622 -73.5396 PRESSAVG: 45720 -38.9373 170.109 -4.73174 111.869 43.4881 -3.38222 -60.415 26.8631 -10.4903 GPRESSAVG: 45720 -41.2443 168.511 -5.29429 110.764 47.0272 -5.04618 -54.5821 24.5229 -11.1908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45720 CPU: 136.221, 0.00290796/step Wall: 136.221, 0.00290796/step, 0.000387728 hours remaining, 206.503906 MB of memory in use. ENERGY: 45720 436.2783 1278.0204 1811.1712 78.2435 -252496.7815 29135.7281 90.8579 0.0000 15047.3450 -204619.1369 131.4122 -219666.4819 -204573.6072 131.7290 -96.2432 -54.2751 530282.6892 -1.9798 -1.8026 PRESSURE: 45760 -121.372 131.571 82.2502 40.6689 -64.6663 -114.083 -37.8254 -65.1034 -112.706 GPRESSURE: 45760 -78.0443 135.412 89.8484 37.2395 -29.6706 -126.542 -148.275 -13.7418 -62.9784 PRESSAVG: 45760 -73.6935 173.164 81.7169 89.6931 88.3712 -55.4665 -30.6097 -2.62011 20.5924 GPRESSAVG: 45760 -72.2748 178.454 86.7637 90.7885 88.4948 -62.1787 -39.026 2.64771 18.3005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45760 CPU: 136.336, 0.00289249/step Wall: 136.336, 0.00289249/step, 0.000353526 hours remaining, 206.503906 MB of memory in use. ENERGY: 45760 418.4792 1297.3835 1816.3686 67.6992 -252509.5806 29039.6638 86.8211 0.0000 15166.1160 -204617.0492 132.4495 -219783.1653 -204567.7847 132.0363 -99.5813 -56.8978 530333.8935 11.7567 11.5068 PRESSURE: 45800 -106.733 129.154 162.779 79.5571 174.89 -3.58465 116.525 23.7375 53.2715 GPRESSURE: 45800 -18.6029 130.126 171.278 52.3632 222.673 -12.8647 89.6013 40.4892 46.1875 PRESSAVG: 45800 -60.5618 143.632 8.45268 76.9452 63.4113 -29.2344 -81.1815 9.16723 21.0558 GPRESSAVG: 45800 -62.2052 144.018 6.59731 75.7002 63.1412 -31.3328 -76.2358 15.7403 23.1286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45800 CPU: 136.452, 0.00287859/step Wall: 136.452, 0.00287859/step, 0.000319843 hours remaining, 206.503906 MB of memory in use. ENERGY: 45800 437.9483 1260.3805 1823.6303 69.6766 -252838.3357 29375.3784 83.2475 0.0000 15171.5473 -204616.5268 132.4969 -219788.0741 -204566.2835 132.2504 40.4761 83.4193 529813.5549 7.9684 8.0215 PRESSURE: 45840 -210.172 49.4388 -53.3802 29.3147 -182.534 -17.0974 -28.3937 -37.327 -170.165 GPRESSURE: 45840 -187.748 54.6614 -45.435 23.2106 -108.82 -10.9031 -53.7624 -24.1805 -145.328 PRESSAVG: 45840 -33.0738 112.545 44.4499 70.502 -24.5758 -21.4787 32.2376 -11.5011 73.4613 GPRESSAVG: 45840 -30.1201 106.341 45.2997 76.0204 -27.4442 -21.2014 33.4543 -14.156 72.1388 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45840 CPU: 136.567, 0.00288505/step Wall: 136.567, 0.00288505/step, 0.000288505 hours remaining, 206.503906 MB of memory in use. ENERGY: 45840 446.4322 1289.2953 1814.0391 59.7803 -252586.1732 29184.0615 91.4033 0.0000 15126.6227 -204574.5389 132.1046 -219701.1616 -204525.7303 132.2485 -187.6236 -147.2989 529997.8119 5.2706 4.8582 PRESSURE: 45880 13.4058 133.815 -0.798874 156.321 -178.755 189.153 74.3324 98.7197 13.1067 GPRESSURE: 45880 76.5032 103.193 19.9639 230.522 -140.559 172.315 39.2255 72.5569 49.4757 PRESSAVG: 45880 21.0818 141.118 -36.0628 147.207 -52.8134 -6.21318 11.2592 -69.6401 18.4219 GPRESSAVG: 45880 19.6271 141.418 -32.4815 143.434 -54.5054 -3.97261 10.2155 -72.7366 21.4122 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45880 CPU: 136.683, 0.00289854/step Wall: 136.683, 0.00289854/step, 0.000257648 hours remaining, 206.503906 MB of memory in use. ENERGY: 45880 419.1151 1333.1938 1830.9245 64.5894 -252647.9049 29163.7179 91.1846 0.0000 15200.6542 -204544.5253 132.7511 -219745.1795 -204496.5715 132.5903 -50.7476 -4.8599 529729.3965 -4.4366 -4.4887 PRESSURE: 45920 -98.6813 12.9531 -11.6526 67.7448 -42.8103 16.2396 48.9061 -120.001 127.003 GPRESSURE: 45920 -80.1431 -22.4939 -6.47387 51.6919 38.6309 114.809 35.413 -133.647 157.42 PRESSAVG: 45920 -51.7051 75.1184 -75.8741 113.617 51.4129 124.787 0.25081 -0.709744 23.7058 GPRESSAVG: 45920 -48.9789 76.1926 -82.1441 118.469 52.9734 135.75 0.946557 -7.23007 20.0008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45920 CPU: 136.8, 0.00291654/step Wall: 136.8, 0.00291654/step, 0.000226842 hours remaining, 206.503906 MB of memory in use. ENERGY: 45920 430.3441 1316.1867 1824.6737 63.7541 -252478.9618 29145.3823 87.7019 0.0000 15085.3795 -204525.5396 131.7444 -219610.9191 -204477.7002 132.2469 -4.8296 38.6358 529953.0246 7.8045 7.9984 PRESSURE: 45960 -147.205 82.3392 -2.10714 93.0239 -34.0383 62.1514 64.7499 -54.1994 160.633 GPRESSURE: 45960 -137.611 61.756 1.00542 93.1031 -2.7256 103.037 139.065 -111.949 242.09 PRESSAVG: 45960 -90.7666 -29.4599 -3.06855 2.24788 10.3125 72.2484 53.0032 -53.4165 111.958 GPRESSAVG: 45960 -96.2706 -27.6842 -0.676752 -9.26542 10.1675 58.6092 55.3059 -54.2094 117.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45960 CPU: 136.916, 0.00291819/step Wall: 136.916, 0.00291819/step, 0.000194546 hours remaining, 206.503906 MB of memory in use. ENERGY: 45960 438.5888 1296.2335 1829.8474 70.0671 -252684.1340 29325.9297 85.8709 0.0000 15122.8490 -204514.7476 132.0716 -219637.5966 -204463.5983 132.1838 -6.8703 33.9176 529697.1389 10.5014 10.4356 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46000 -198.204 19.4413 -109.04 5.45365 -4.89652 105.018 -38.1571 52.2362 183.195 GPRESSURE: 46000 -168.013 49.2256 -157.871 6.51645 33.1179 52.2798 81.3825 40.5668 234.866 PRESSAVG: 46000 -93.2682 80.3708 -16.6873 77.4917 -4.40063 86.8591 47.7281 -9.81986 63.6211 GPRESSAVG: 46000 -90.8503 80.4536 -17.5764 93.9819 -3.17081 90.7657 49.7086 -6.01835 59.8217 TIMING: 46000 CPU: 137.106, 0.00473786/step Wall: 137.106, 0.00473785/step, 0.000263214 hours remaining, 206.503906 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: 46000 448.1872 1295.1555 1816.0432 69.6663 -252659.8330 29279.2750 84.7912 0.0000 15171.8332 -204494.8814 132.4994 -219666.7146 -204444.2615 132.5501 -6.6353 33.3235 530047.8011 -11.3492 -11.3998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46040 -20.7906 85.2997 35.6179 78.3466 -185.995 -28.0469 91.0003 -17.8565 7.38439 GPRESSURE: 46040 -8.65116 50.9631 32.6873 87.9856 -147.408 -92.7012 65.9308 46.8083 85.5063 PRESSAVG: 46040 -124.948 -15.2913 -36.9472 -30.4081 -68.8885 30.6162 36.1077 10.0201 183.649 GPRESSAVG: 46040 -125.563 -20.8234 -39.8967 -35.7437 -67.7402 30.3322 32.6065 7.95626 182.562 TIMING: 46040 CPU: 137.383, 0.00693309/step Wall: 137.383, 0.00693308/step, 0.000308137 hours remaining, 206.503906 MB of memory in use. ENERGY: 46040 442.8369 1304.9962 1821.6182 76.5873 -252703.0571 29270.6994 86.2021 0.0000 15218.5101 -204481.6070 132.9070 -219700.1171 -204430.2974 132.4841 -66.4671 -23.5175 530142.1539 -3.3960 -3.5805 PRESSURE: 46080 -326.485 13.0053 0.584507 19.2113 -83.9357 -134.039 54.3117 0.264402 49.439 GPRESSURE: 46080 -254.048 33.1282 13.5253 -10.0826 -54.7731 -174.777 -23.7319 -28.6709 74.343 PRESSAVG: 46080 -127.033 29.0972 -41.5252 33.5845 39.7232 0.165846 9.49746 69.4719 121.633 GPRESSAVG: 46080 -128.329 41.3824 -45.3756 31.9292 33.9202 -3.0678 10.414 71.5616 127.379 TIMING: 46080 CPU: 137.499, 0.00288845/step Wall: 137.499, 0.00288845/step, 9.62818e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 46080 438.4168 1290.4452 1826.9511 73.6849 -252265.3351 29005.0092 86.1947 0.0000 15127.1061 -204417.5271 132.1088 -219544.6333 -204372.9872 132.6698 -120.3273 -78.1595 530046.1313 11.4409 10.9900 PRESSURE: 46120 -63.0088 54.5676 30.4391 62.2529 -48.6205 -111.098 13.0723 77.9083 65.0247 GPRESSURE: 46120 -57.1568 97.5096 107.345 27.8781 40.9322 -107.943 -5.00458 72.8607 99.2741 PRESSAVG: 46120 -112.911 110.304 -8.48054 118.097 -14.46 -177.451 17.2167 3.19963 155.987 GPRESSAVG: 46120 -113.758 106.297 -4.14244 119.31 -10.5302 -173.655 17.1194 0.206813 153.213 TIMING: 46120 CPU: 137.614, 0.00288502/step Wall: 137.614, 0.00288502/step, 6.41115e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 46120 441.0780 1313.0698 1829.4396 66.6386 -252441.0860 29206.3838 90.5975 0.0000 15127.2626 -204366.6162 132.1101 -219493.8788 -204314.9568 132.6526 -15.5348 27.6832 529581.0438 9.5386 9.6416 PRESSURE: 46160 101.077 137.558 34.1722 169.218 159.525 7.43751 -27.0226 150.917 343.604 GPRESSURE: 46160 146.547 95.651 107.539 225.67 200.118 45.2171 -107.426 149.207 370.743 PRESSAVG: 46160 -170.293 8.49109 79.7764 35.4262 50.1865 -65.4427 35.6547 98.1998 136.145 GPRESSAVG: 46160 -172.091 4.39578 88.4085 32.6099 52.8869 -69.3839 32.2269 106.065 134.609 TIMING: 46160 CPU: 137.729, 0.00287658/step Wall: 137.729, 0.00287658/step, 3.1962e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 46160 430.7482 1319.6197 1824.4898 67.7413 -252895.1821 29553.5245 86.0746 0.0000 15258.9755 -204354.0084 133.2604 -219612.9838 -204304.9718 132.9802 201.4020 239.1362 529465.3958 5.3462 5.1349 PRESSURE: 46200 -33.5677 -101.785 -17.1721 -82.8768 113.807 81.4758 -109.684 178.966 -57.6607 GPRESSURE: 46200 -12.1808 -46.3685 -87.9448 -12.8122 115.866 101.104 -58.5675 133.379 54.087 PRESSAVG: 46200 10.8964 51.9654 32.9619 73.9779 -35.5676 14.7123 -43.0134 137.351 90.486 GPRESSAVG: 46200 12.9643 54.0098 28.6315 81.0719 -35.4758 20.2741 -41.1874 137.097 89.6481 TIMING: 46200 CPU: 137.845, 0.00288959/step Wall: 137.845, 0.00288959/step, 0 hours remaining, 206.503906 MB of memory in use. ENERGY: 46200 440.1398 1298.1799 1826.8052 60.5925 -252695.8573 29322.2544 84.5100 0.0000 15238.7246 -204424.6508 133.0836 -219663.3754 -204373.3631 133.1441 7.5260 52.5906 530092.7074 21.9382 22.3789 TCL: Setting parameter langevintemp to 136 TCL: Setting parameter langevinpistontemp to 136 TCL: Running for 600 steps PRESSURE: 46200 -29.6178 -100.357 -16.7677 -81.449 113.622 82.4485 -109.279 179.938 -56.3229 GPRESSURE: 46200 -11.8946 -45.9961 -87.7953 -12.44 115.677 100.939 -58.4177 133.214 54.5147 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 46200 440.1398 1298.1799 1826.8052 60.5925 -252695.8579 29322.2545 84.5100 0.0000 15238.2610 -204425.1151 133.0795 -219663.3760 -204375.4094 133.0795 9.2272 52.7658 530092.7074 9.2272 52.7658 PRESSURE: 46240 -47.9892 61.5245 -9.25767 103.517 201.543 -25.7672 -42.6184 6.64506 151.8 GPRESSURE: 46240 17.9025 44.9512 -46.259 111.743 181.371 4.43393 -10.1324 -21.9154 229.539 PRESSAVG: 46240 -156.048 -3.64772 31.12 28.0546 92.6721 64.5964 -32.3689 130.284 31.5679 GPRESSAVG: 46240 -154.199 -5.27159 32.0215 22.6643 87.8874 64.7038 -27.9783 120.715 34.4581 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46240 CPU: 137.966, 0.00287142/step Wall: 137.966, 0.00287142/step, 0.000446666 hours remaining, 206.503906 MB of memory in use. ENERGY: 46240 447.1871 1301.6032 1832.1219 75.2581 -252913.2662 29439.5351 84.3112 0.0000 15347.6604 -204385.5893 134.0349 -219733.2497 -204339.1350 132.8309 101.7843 142.9376 529812.0838 -10.6027 -10.6179 PRESSURE: 46280 -103.26 -15.726 21.2726 -31.2602 -58.3828 64.2696 100.695 7.14504 234.854 GPRESSURE: 46280 -49.2609 64.3701 37.2998 -12.2875 10.1702 130.028 31.1326 -37.5474 238.974 PRESSAVG: 46280 -109.079 -17.8785 -76.9671 -8.96957 73.2083 38.0339 -62.4672 28.6874 130.382 GPRESSAVG: 46280 -109.781 -15.7209 -83.0108 -3.20569 73.6393 42.4867 -63.5067 33.5498 130.345 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46280 CPU: 138.082, 0.00289184/step Wall: 138.082, 0.00289184/step, 0.000417711 hours remaining, 206.503906 MB of memory in use. ENERGY: 46280 436.3707 1284.6545 1844.9309 68.3671 -252642.6685 29356.2803 85.1107 0.0000 15178.7466 -204388.2075 132.5598 -219566.9541 -204337.1544 132.8650 24.4038 66.6276 529496.3234 31.5037 31.4011 PRESSURE: 46320 -202.393 19.516 -195.194 -18.9469 37.0631 -11.1123 -88.4481 -96.3041 199.15 GPRESSURE: 46320 -152.901 43.085 -121.035 -75.639 79.8843 -93.6502 -71.684 -45.3823 230.136 PRESSAVG: 46320 -112.023 86.1527 -23.7602 56.7 11.1438 78.172 73.9832 -3.57541 16.8318 GPRESSAVG: 46320 -115.616 83.087 -16.6383 51.9786 12.8592 70.7273 70.8899 0.313802 18.0166 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46320 CPU: 138.198, 0.00291019/step Wall: 138.198, 0.00291019/step, 0.000388025 hours remaining, 206.503906 MB of memory in use. ENERGY: 46320 436.2134 1338.2049 1832.0809 62.8953 -252718.6026 29310.4272 89.1103 0.0000 15258.2421 -204391.4284 133.2540 -219649.6706 -204341.0480 132.6260 11.2732 52.3730 529820.8722 -28.0159 -28.2469 PRESSURE: 46360 -222.194 118.444 80.4026 98.3076 11.8424 66.1298 213.399 34.2191 -197.801 GPRESSURE: 46360 -209.106 133.003 15.4843 54.8349 83.8902 -27.8662 206.01 103.493 -162.38 PRESSAVG: 46360 -36.6701 83.0043 -209.065 52.0445 0.0676882 72.9138 -75.1086 8.11072 99.1714 GPRESSAVG: 46360 -35.3766 84.5294 -216.456 49.8858 1.45177 73.51 -71.3601 9.41235 97.4395 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46360 CPU: 138.314, 0.00288774/step Wall: 138.314, 0.00288774/step, 0.000352946 hours remaining, 206.503906 MB of memory in use. ENERGY: 46360 424.4929 1334.8254 1823.2080 64.9108 -252634.5896 29235.0877 92.8258 0.0000 15273.7996 -204385.4393 133.3899 -219659.2389 -204335.0928 133.1595 -136.0509 -95.8655 530472.8389 20.8563 21.1716 PRESSURE: 46400 -66.1459 7.9244 -85.5302 -11.1387 95.3227 -10.334 -80.0803 -13.5957 -17.9565 GPRESSURE: 46400 -27.9118 2.75168 0.635393 -46.0545 135.986 42.4516 -164.338 14.3468 25.4457 PRESSAVG: 46400 -95.1777 107.076 -14.7246 92.2181 30.1261 -1.86369 40.6567 -8.70998 84.6823 GPRESSAVG: 46400 -96.5204 114.467 -11.7042 90.2908 33.6046 -4.71597 44.1469 -8.41846 83.0033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46400 CPU: 138.429, 0.00287977/step Wall: 138.429, 0.00287977/step, 0.000319974 hours remaining, 206.503906 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: 46400 442.0920 1315.1190 1828.2829 66.6541 -252766.6611 29353.6891 87.7115 0.0000 15300.1389 -204372.9736 133.6199 -219673.1125 -204325.4687 133.2642 3.7401 44.5065 529964.9097 6.5436 6.6958 PRESSURE: 46440 -210.907 8.29945 -14.7248 0.549557 -169.243 105.05 -21.8514 84.0365 30.3971 GPRESSURE: 46440 -149.236 43.5928 0.83127 34.0425 -132.307 151.835 -65.0276 79.7019 49.928 PRESSAVG: 46440 -145.445 83.0546 0.0854789 72.4394 103.763 142.2 -1.3273 118.426 75.8933 GPRESSAVG: 46440 -141.294 71.9614 3.42447 76.7588 98.8006 149.822 -13.0001 115.19 77.8385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46440 CPU: 138.543, 0.00286089/step Wall: 138.543, 0.00286088/step, 0.000286088 hours remaining, 206.503906 MB of memory in use. ENERGY: 46440 419.1591 1312.4568 1844.4814 69.4908 -252371.1458 28966.3205 84.8563 0.0000 15320.4501 -204353.9309 133.7973 -219674.3810 -204306.9391 133.3552 -116.5840 -77.2049 530710.0761 11.4038 11.7817 PRESSURE: 46480 -129.779 166.866 -25.3862 183.736 102.603 2.27593 -9.0839 -9.03172 -42.8762 GPRESSURE: 46480 -65.549 194.014 26.8042 168.22 144.273 67.8459 4.61815 -65.866 -23.1744 PRESSAVG: 46480 -71.2609 69.4529 -37.8755 74.7166 26.4118 63.4367 -30.7502 43.1988 24.1434 GPRESSAVG: 46480 -71.482 77.5077 -36.3267 74.9478 27.354 65.9071 -27.6186 40.5602 23.7262 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46480 CPU: 138.657, 0.00284907/step Wall: 138.657, 0.00284907/step, 0.000253251 hours remaining, 206.503906 MB of memory in use. ENERGY: 46480 470.2017 1291.0084 1827.1819 63.5429 -252590.3847 29212.1449 90.0965 0.0000 15313.5299 -204322.6785 133.7369 -219636.2084 -204276.0560 133.1917 -23.3508 18.5166 530402.8455 -6.9019 -6.8006 PRESSURE: 46520 -183.763 -21.147 -3.09725 -15.1024 72.6766 59.8078 15.1239 78.564 -40.5213 GPRESSURE: 46520 -160.119 33.7702 37.3804 22.6252 101.154 109.563 -110.947 32.7573 33.8712 PRESSAVG: 46520 -102.782 30.2827 -35.2637 47.5553 96.9387 33.4127 -13.7834 43.1583 54.5536 GPRESSAVG: 46520 -98.5572 25.6173 -36.2128 42.4103 96.8539 31.0123 -12.8087 41.9912 49.9585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46520 CPU: 138.773, 0.0028995/step Wall: 138.773, 0.0028995/step, 0.000225517 hours remaining, 206.503906 MB of memory in use. ENERGY: 46520 442.3604 1303.9563 1807.6425 71.2421 -252476.4443 29200.9575 89.8168 0.0000 15271.0932 -204289.3754 133.3663 -219560.4685 -204241.5458 133.5771 -50.5359 -8.3645 530681.3651 16.2369 16.0851 PRESSURE: 46560 -81.09 176.065 -27.8923 141.659 96.9478 24.1447 -7.04825 15.987 -13.9791 GPRESSURE: 46560 -82.7162 164.283 -49.8497 166.814 154.232 117.051 2.73045 -18.1373 53.6442 PRESSAVG: 46560 -74.0737 203.929 27.7258 192.571 123.739 20.9317 41.0008 25.0806 -15.5226 GPRESSAVG: 46560 -76.1913 210.381 21.2667 191.931 123.481 16.0552 44.9193 22.9579 -13.3631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46560 CPU: 138.889, 0.00289997/step Wall: 138.889, 0.00289997/step, 0.000193331 hours remaining, 206.503906 MB of memory in use. ENERGY: 46560 440.2456 1318.5646 1814.8375 63.0403 -252586.8823 29298.4516 90.0111 0.0000 15242.9054 -204318.8262 133.1201 -219561.7316 -204272.4440 133.2074 0.6262 41.7200 530121.9752 11.3808 11.3088 PRESSURE: 46600 -107.802 59.0761 96.8433 25.2664 -52.5396 45.1309 140.554 -5.68522 -149.858 GPRESSURE: 46600 -84.8688 27.8388 145.129 37.5273 22.5107 49.2635 89.3275 36.9493 -117.299 PRESSAVG: 46600 -78.2152 162.129 16.3687 123.659 70.7408 21.2184 39.5652 -3.9662 -34.5397 GPRESSAVG: 46600 -83.0348 154.211 19.4855 126.138 72.9175 25.4746 35.1533 0.850488 -32.4255 TIMING: 46600 CPU: 139.006, 0.0029286/step Wall: 139.006, 0.0029286/step, 0.0001627 hours remaining, 206.503906 MB of memory in use. ENERGY: 46600 451.7995 1315.3514 1829.6398 59.6822 -252566.1891 29219.3902 87.4882 0.0000 15280.9045 -204321.9332 133.4519 -219602.8377 -204272.9677 133.7029 -103.3998 -59.8855 530790.4007 -14.0047 -14.1809 PRESSURE: 46640 -144.75 338.315 -128.323 287.984 84.5064 -5.46724 -26.7871 -28.4849 29.2393 GPRESSURE: 46640 -125.454 329.417 -117.152 288.169 153.069 -36.2124 -49.6222 -6.8213 59.4816 PRESSAVG: 46640 -48.7964 88.1909 -73.9236 49.3326 3.89153 104.983 14.8873 64.4203 36.436 GPRESSAVG: 46640 -47.2175 95.0126 -73.5252 48.254 3.60816 99.9845 16.9826 69.7434 34.8458 TIMING: 46640 CPU: 139.122, 0.00288678/step Wall: 139.122, 0.00288678/step, 0.000128301 hours remaining, 206.503906 MB of memory in use. ENERGY: 46640 440.9509 1279.2590 1820.3471 75.8995 -252555.7216 29256.8428 83.2620 0.0000 15316.8461 -204282.3142 133.7658 -219599.1603 -204232.7912 133.4170 -10.3348 29.0322 530105.8895 -2.8230 -2.9212 PRESSURE: 46680 -224.028 50.1342 10.6101 24.723 -158.502 7.43871 86.0606 -22.9282 -168.738 GPRESSURE: 46680 -186.355 73.5477 43.366 11.6934 -92.2202 -68.3162 108.163 -4.15275 -140.855 PRESSAVG: 46680 -73.7101 200.678 -26.3751 159.188 69.2486 22.5528 60.8324 0.576039 17.6885 GPRESSAVG: 46680 -75.9902 197.653 -25.2645 159.21 66.5949 23.7362 58.4903 -8.54465 22.9758 TIMING: 46680 CPU: 139.237, 0.00287058/step Wall: 139.237, 0.00287058/step, 9.56861e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 46680 437.1025 1315.7697 1837.4294 67.2973 -252406.8992 29063.3654 83.9524 0.0000 15314.9293 -204287.0531 133.7491 -219601.9825 -204239.6627 133.4039 -183.7558 -139.8100 530308.2101 4.4090 4.5269 PRESSURE: 46720 101.827 207.155 -27.4635 159.126 103.03 -67.4691 14.2451 -151.768 128.433 GPRESSURE: 46720 117.825 179.575 -11.9152 210.204 153.857 -204.863 23.9984 -82.5428 179.907 PRESSAVG: 46720 -84.0503 144.333 -74.3063 109.318 66.1421 15.6733 -18.4854 -50.1491 51.6156 GPRESSAVG: 46720 -83.8319 139.853 -67.44 112.236 63.9177 19.1862 -16.4372 -52.1808 53.5107 TIMING: 46720 CPU: 139.353, 0.0028977/step Wall: 139.353, 0.0028977/step, 6.43933e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 46720 444.0223 1328.8360 1811.8234 62.8058 -252606.1034 29434.2630 91.1038 0.0000 15161.7723 -204271.4768 132.4115 -219433.2491 -204224.2223 133.2104 111.0968 150.5298 529962.8819 11.2358 11.1988 PRESSURE: 46760 -51.9732 166.582 80.212 102.707 56.2673 110.305 28.6916 71.0659 76.2911 GPRESSURE: 46760 34.0572 182.369 112.218 100.592 87.8426 61.1678 -65.5905 126.928 90.2755 PRESSAVG: 46760 -43.0999 144.074 -45.8525 86.8769 -6.64134 33.7708 -49.7747 -28.0923 78.8976 GPRESSAVG: 46760 -40.2841 139.577 -50.4044 91.2192 -5.87711 29.5192 -52.6989 -24.3842 74.841 TIMING: 46760 CPU: 139.468, 0.00288458/step Wall: 139.468, 0.00288459/step, 3.2051e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 46760 432.5671 1298.9006 1836.1288 67.0225 -252726.0707 29402.8069 92.5629 0.0000 15316.3526 -204279.7293 133.7615 -219596.0819 -204231.5059 133.8042 26.8617 70.7251 529767.8339 9.7188 9.5599 PRESSURE: 46800 -57.4983 91.6179 77.7189 -7.88397 193.553 -27.3099 38.7575 2.3943 -108.264 GPRESSURE: 46800 -60.3075 75.3462 33.4486 26.5265 255.094 -3.77802 90.1511 -39.4794 -45.673 PRESSAVG: 46800 -45.6044 198.561 119.329 112.54 57.9864 68.3692 69.0006 53.6527 -20.305 GPRESSAVG: 46800 -47.9829 208.394 119.975 107.828 61.3005 70.5308 65.6687 56.5901 -21.1005 TIMING: 46800 CPU: 139.583, 0.00288234/step Wall: 139.583, 0.00288234/step, 0 hours remaining, 206.503906 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: 46800 425.1997 1314.6705 1835.4146 66.6962 -252541.5030 29219.0993 92.1926 0.0000 15314.9290 -204273.3011 133.7491 -219588.2301 -204224.3559 133.8693 9.2635 49.7044 529954.7365 -2.6410 -2.5943 TCL: Setting parameter langevintemp to 137 TCL: Setting parameter langevinpistontemp to 137 TCL: Running for 600 steps PRESSURE: 46800 -60.7658 90.6185 76.2467 -8.88349 190.198 -25.1929 37.285 4.51146 -112.666 GPRESSURE: 46800 -60.1658 75.5639 33.6131 26.744 254.762 -3.62702 90.3154 -39.3283 -45.461 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 425.1997 1314.6705 1835.4146 66.6962 -252541.5034 29219.0993 92.1926 0.0000 15314.4691 -204273.7614 133.7451 -219588.2305 -204226.0001 133.7451 5.5889 49.7118 529954.7365 5.5889 49.7118 PRESSURE: 46840 -221.992 190.594 116.761 118.036 -26.664 -87.2492 79.6073 66.3514 220.025 GPRESSURE: 46840 -195.663 132.434 101.866 133.254 49.2401 -61.2818 81.1432 62.6743 232.004 PRESSAVG: 46840 -149.52 151.757 22.9316 59.4711 92.3331 -51.0591 -16.6547 48.9133 96.7734 GPRESSAVG: 46840 -144.683 144.655 18.923 64.882 91.6979 -53.632 -7.77404 45.5649 92.4242 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46840 CPU: 139.706, 0.00290236/step Wall: 139.706, 0.00290236/step, 0.000451478 hours remaining, 206.503906 MB of memory in use. ENERGY: 46840 444.0973 1323.7856 1820.8489 72.6409 -252594.3453 29269.3670 91.1747 0.0000 15293.4714 -204278.9595 133.5617 -219572.4309 -204229.4178 133.6785 -9.5437 28.5271 530164.1356 13.1953 13.1463 PRESSURE: 46880 -348.153 127.316 6.87307 88.991 -262.491 26.9601 -8.53156 179.687 -38.4434 GPRESSURE: 46880 -314.56 114.523 -9.8241 168.392 -241.496 38.097 -45.7322 291.516 24.8151 PRESSAVG: 46880 -157.635 127.81 -29.3211 69.4002 19.6261 -51.4901 -55.5243 116.838 164.675 GPRESSAVG: 46880 -162.202 135.015 -32.3519 65.9546 20.8164 -51.2891 -61.0923 118.713 168.816 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46880 CPU: 139.822, 0.00288816/step Wall: 139.822, 0.00288816/step, 0.000417178 hours remaining, 206.503906 MB of memory in use. ENERGY: 46880 450.2919 1289.6063 1840.9641 67.8477 -252425.0483 29105.7229 93.7008 0.0000 15275.0003 -204301.9143 133.4004 -219576.9145 -204252.5309 133.7619 -216.3623 -177.0805 530421.0861 8.8886 9.1435 PRESSURE: 46920 -74.914 94.1671 -34.2207 86.8495 53.1766 -205.313 -17.1237 -130.025 223.326 GPRESSURE: 46920 -14.6501 55.7153 19.053 138.688 51.3904 -222.775 -18.2383 -62.9965 290.885 PRESSAVG: 46920 -45.1912 93.1955 27.069 65.1747 -93.4384 -99.5088 21.7479 12.3209 121.92 GPRESSAVG: 46920 -44.7698 89.6157 28.735 66.2007 -93.8136 -101.688 24.9883 19.2457 122.727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46920 CPU: 139.938, 0.00290483/step Wall: 139.938, 0.00290483/step, 0.000387311 hours remaining, 206.503906 MB of memory in use. ENERGY: 46920 435.6165 1292.7890 1831.7134 69.1099 -252663.6920 29417.7451 85.5253 0.0000 15288.2412 -204242.9517 133.5160 -219531.1928 -204192.3987 133.6663 67.1963 109.2086 529677.7851 -5.5698 -5.2855 PRESSURE: 46960 -74.8377 109.528 94.1537 125.471 -49.9658 95.0683 114.404 120.033 -106.532 GPRESSURE: 46960 -35.8056 125.885 94.5006 175.67 8.04934 66.5886 88.5586 146.923 -81.5037 PRESSAVG: 46960 -99.321 140.369 2.39036 149.414 26.5676 -49.3043 21.5392 -2.88937 73.3257 GPRESSAVG: 46960 -94.7167 144.05 6.96932 146.193 25.0459 -46.6973 13.8756 -9.93306 70.6817 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46960 CPU: 140.054, 0.00291069/step Wall: 140.054, 0.00291069/step, 0.00035575 hours remaining, 206.503906 MB of memory in use. ENERGY: 46960 436.5195 1316.2532 1835.1323 67.6911 -252618.3401 29298.6430 88.9583 0.0000 15335.6661 -204239.4765 133.9302 -219575.1427 -204190.1192 133.7879 -77.1117 -36.4200 529944.3422 0.1908 0.3369 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47000 -79.9472 142.743 68.381 158.322 -49.1581 -41.3169 39.8142 -63.3678 24.9813 GPRESSURE: 47000 -21.4647 114.43 38.8652 159.805 15.1318 -22.825 49.084 -105.539 34.9386 PRESSAVG: 47000 -32.7708 136.669 -23.1198 151.136 97.128 10.4821 -17.7406 9.56881 -5.33068 GPRESSAVG: 47000 -33.756 138.282 -22.43 146.389 99.8814 22.929 -15.0408 2.75431 -6.0328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47000 CPU: 140.27, 0.00540025/step Wall: 140.27, 0.00540025/step, 0.000600027 hours remaining, 206.503906 MB of memory in use. ENERGY: 47000 445.2255 1283.6492 1832.1388 69.9429 -252591.6915 29276.6070 84.8918 0.0000 15386.7301 -204212.5063 134.3761 -219599.2364 -204166.3634 134.0280 -34.7080 9.5352 530233.8654 19.6755 20.0309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47040 -307.396 98.6769 31.0005 84.8368 -52.5721 19.4558 5.83066 -45.2344 -346.819 GPRESSURE: 47040 -271.707 84.1458 -38.715 127.339 -15.6334 11.0359 8.41075 -50.0461 -295.186 PRESSAVG: 47040 -11.6364 46.6325 81.3793 44.5271 -51.0377 3.46787 33.6869 -47.2573 31.5124 GPRESSAVG: 47040 -12.9736 45.6048 76.0572 44.7739 -52.3865 -9.21585 37.6385 -37.5794 34.5415 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47040 CPU: 140.394, 0.00308109/step Wall: 140.394, 0.00308109/step, 0.000308109 hours remaining, 206.503906 MB of memory in use. ENERGY: 47040 436.6774 1340.7328 1817.1230 67.4901 -252256.4919 28997.3509 84.4268 0.0000 15293.8018 -204218.8891 133.5646 -219512.6909 -204167.2693 133.7945 -235.5956 -194.1752 530859.6216 -10.3872 -10.2728 PRESSURE: 47080 -86.4959 28.8645 91.9326 -12.8852 -150.574 146.841 98.9018 72.5101 -59.2749 GPRESSURE: 47080 -17.5662 88.3534 110.112 -62.1448 -127.165 129.26 21.5844 54.8171 -20.5287 PRESSAVG: 47080 -15.7247 138.512 -7.8037 113.371 10.4335 66.1665 -10.5629 -0.609231 -25.0389 GPRESSAVG: 47080 -13.3947 136.419 -8.31886 121.112 8.00255 68.0028 -13.937 -7.57356 -24.3457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47080 CPU: 140.51, 0.00291462/step Wall: 140.51, 0.00291462/step, 0.000259077 hours remaining, 206.503906 MB of memory in use. ENERGY: 47080 449.8299 1297.6829 1832.9113 67.1222 -252353.1205 29055.8667 83.3236 0.0000 15368.5096 -204197.8744 134.2170 -219566.3839 -204148.9433 134.1293 -98.7815 -55.0866 530597.1862 -10.1100 -9.9126 PRESSURE: 47120 -95.4481 79.9834 -118.144 3.80502 97.384 -5.96911 -60.6263 -111.344 64.2027 GPRESSURE: 47120 -48.3232 163.495 -129.99 -35.0757 150.233 6.45232 -63.6353 -146.773 91.3587 PRESSAVG: 47120 -84.6642 110.622 -82.676 48.6636 127.998 25.4483 -45.0565 -60.0888 70.2182 GPRESSAVG: 47120 -87.073 118.087 -80.1194 41.336 130.878 26.448 -45.8652 -52.5957 69.2603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47120 CPU: 140.626, 0.00288798/step Wall: 140.626, 0.00288798/step, 0.00022462 hours remaining, 206.503906 MB of memory in use. ENERGY: 47120 455.8371 1315.3131 1831.0729 60.5331 -252572.0231 29256.8018 86.9827 0.0000 15375.1732 -204190.3093 134.2752 -219565.4824 -204141.5168 134.1083 22.0462 64.4229 529888.9356 37.8508 37.6884 PRESSURE: 47160 -207.137 147.123 -128.607 82.5495 15.7887 181.466 -62.1588 69.9008 -132.009 GPRESSURE: 47160 -157.566 171.038 -121.89 79.333 46.4333 114.771 -108.257 78.5826 -77.5786 PRESSAVG: 47160 -55.3366 94.7236 -108.468 13.2315 -13.2847 107.034 -41.4842 -13.0122 2.76984 GPRESSAVG: 47160 -54.6634 93.0527 -111.86 16.9531 -14.32 104.159 -42.7826 -16.5539 2.67843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47160 CPU: 140.742, 0.0029018/step Wall: 140.742, 0.0029018/step, 0.000193453 hours remaining, 206.503906 MB of memory in use. ENERGY: 47160 440.0763 1335.4784 1836.0878 63.3308 -252522.1435 29175.1483 87.1483 0.0000 15414.4509 -204170.4226 134.6182 -219584.8735 -204119.6696 134.1660 -107.7858 -62.9039 530751.8971 -21.9505 -22.1016 PRESSURE: 47200 55.4052 51.4341 113.578 0.720735 -24.0899 15.1427 180.918 -51.9066 39.7763 GPRESSURE: 47200 37.3142 60.8031 70.8131 39.4085 77.8023 -17.7665 192.92 30.5325 85.4482 PRESSAVG: 47200 -46.2997 150.78 3.3775 101.756 65.4799 50.4815 60.0429 -42.6014 -20.6536 GPRESSAVG: 47200 -44.5544 152.27 2.98363 100.118 65.5728 55.5975 66.818 -41.3617 -21.0582 TIMING: 47200 CPU: 140.858, 0.0029075/step Wall: 140.858, 0.00290749/step, 0.000161527 hours remaining, 206.503906 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: 47200 439.7787 1315.9658 1821.5001 65.5470 -252531.3946 29236.1994 85.6490 0.0000 15383.5816 -204183.1730 134.3486 -219566.7546 -204130.1617 134.2627 23.6972 66.8549 530651.4007 -0.4911 -0.0133 PRESSURE: 47240 -278.14 41.5808 -26.1523 2.98713 -58.5744 89.3892 63.7296 46.1058 140.705 GPRESSURE: 47240 -229.912 -3.16176 -17.4654 62.788 -2.13975 50.4876 62.7798 19.8196 170.181 PRESSAVG: 47240 -145.211 135.963 -30.5603 88.9664 1.80133 51.0606 56.0776 -4.17036 154.184 GPRESSAVG: 47240 -145.497 132.411 -31.7046 86.6796 3.21962 44.252 60.7905 0.406129 154.046 TIMING: 47240 CPU: 140.974, 0.00290807/step Wall: 140.974, 0.00290807/step, 0.000129247 hours remaining, 206.503906 MB of memory in use. ENERGY: 47240 448.4163 1331.9266 1830.6328 62.8529 -252611.0511 29258.1653 84.8962 0.0000 15445.7587 -204148.4024 134.8917 -219594.1610 -204097.1695 134.1611 -65.3365 -20.6234 530841.3032 3.5913 3.9226 PRESSURE: 47280 47.1853 81.2585 -53.5308 76.2947 -133.717 -38.0362 26.9956 -39.4427 -23.8983 GPRESSURE: 47280 39.024 79.7454 -156.406 130.213 -71.3024 -61.8849 77.981 -6.64453 51.8674 PRESSAVG: 47280 -120.61 76.5809 -50.6582 52.9913 117.334 48.2517 40.5036 22.2643 2.72464 GPRESSAVG: 47280 -123.168 77.2297 -52.1622 55.8088 116.208 51.3818 35.6641 21.2502 5.32996 TIMING: 47280 CPU: 141.09, 0.00290053/step Wall: 141.09, 0.00290053/step, 9.66844e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 47280 428.0159 1313.9547 1838.1660 70.6093 -252445.4944 29239.7079 85.8870 0.0000 15335.5366 -204133.6170 133.9291 -219469.1535 -204083.1957 134.3220 -36.8099 6.5296 530480.5143 -0.1837 -0.5432 PRESSURE: 47320 -354.83 101.941 68.3758 143.454 214.584 21.1093 104.001 46.5876 -2.87992 GPRESSURE: 47320 -295.327 92.4925 63.8262 121.152 243.378 6.25913 139.256 54.4571 32.9961 PRESSAVG: 47320 -49.4838 24.9021 1.41685 52.6225 18.1429 -70.0319 66.6075 -56.3149 -4.66637 GPRESSAVG: 47320 -49.3018 21.264 6.81781 54.4272 21.1465 -63.6866 58.4292 -63.344 -7.45612 TIMING: 47320 CPU: 141.208, 0.00293255/step Wall: 141.208, 0.00293255/step, 6.51677e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 47320 461.6640 1309.9901 1840.2463 70.4323 -252493.2320 29209.0496 84.4991 0.0000 15391.5927 -204125.7579 134.4186 -219517.3505 -204075.0119 134.1995 -47.7087 -6.3177 530001.3321 -12.0024 -11.8705 PRESSURE: 47360 -203.032 -61.4734 89.3651 -48.8564 -18.4861 -64.3617 50.8274 -9.59791 -2.91377 GPRESSURE: 47360 -176.417 -114.243 50.6798 -25.7138 30.5865 -66.6543 49.3097 -35.7641 49.5689 PRESSAVG: 47360 -175.145 46.7077 110.938 71.5652 128.566 23.1456 105.783 61.2649 20.974 GPRESSAVG: 47360 -174.718 48.5754 106.893 72.9648 129.834 15.7131 113.833 63.0155 19.7348 TIMING: 47360 CPU: 141.324, 0.00290762/step Wall: 141.324, 0.00290762/step, 3.23069e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 47360 448.9325 1302.0447 1824.5159 68.4788 -252298.0765 29082.8362 79.4253 0.0000 15383.2113 -204108.6317 134.3454 -219491.8430 -204059.0880 134.4734 -74.8105 -32.0873 530507.8996 -8.5350 -8.3832 PRESSURE: 47400 -153.933 32.7743 135.736 37.4513 70.9472 -154.055 -6.07491 -66.7186 167.366 GPRESSURE: 47400 -98.5257 29.1027 99.8634 33.0646 96.7098 -126.265 49.8282 -66.1097 218.305 PRESSAVG: 47400 -130.979 65.5413 71.7237 65.307 83.8927 -41.8289 -21.8688 27.0696 115.892 GPRESSAVG: 47400 -129.021 66.9819 75.172 62.1555 78.4621 -40.8235 -26.562 31.8588 118.496 TIMING: 47400 CPU: 141.439, 0.00288831/step Wall: 141.439, 0.00288831/step, 0 hours remaining, 206.503906 MB of memory in use. ENERGY: 47400 433.2294 1321.0032 1816.9293 65.7858 -252535.1913 29315.7254 85.6347 0.0000 15360.6848 -204136.1987 134.1487 -219496.8836 -204086.1707 134.5619 28.1264 72.1631 530047.7423 22.9353 22.6454 TCL: Setting parameter langevintemp to 138 TCL: Setting parameter langevinpistontemp to 138 TCL: Running for 600 steps PRESSURE: 47400 -148.828 35.019 138.816 39.696 72.2454 -154.619 -2.99462 -67.2829 167.615 GPRESSURE: 47400 -98.7238 29.0669 99.5874 33.0289 96.8355 -126.51 49.5523 -66.3552 218.611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 47400 433.2294 1321.0032 1816.9293 65.7858 -252535.1920 29315.7254 85.6347 0.0000 15360.2133 -204136.6709 134.1446 -219496.8842 -204087.3224 134.1446 30.3441 72.2410 530047.7423 30.3441 72.2410 PRESSURE: 47440 -146.313 89.6705 97.496 92.6581 -129.009 48.0205 -26.8222 99.9751 -114.52 GPRESSURE: 47440 -71.9652 145.096 141.974 -21.2641 -54.9097 77.0733 -60.3863 51.2148 -136.168 PRESSAVG: 47440 -122.022 43.2036 135.143 48.9443 50.8371 -69.7691 -12.8888 7.90955 102.83 GPRESSAVG: 47440 -122.973 34.5749 135.942 50.9405 51.1991 -66.0062 -11.7639 2.0456 102.848 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47440 CPU: 141.561, 0.00288089/step Wall: 141.561, 0.00288089/step, 0.000448139 hours remaining, 206.503906 MB of memory in use. ENERGY: 47440 438.3527 1320.0361 1828.9693 71.2393 -252349.1038 29088.8217 90.6558 0.0000 15358.4936 -204152.5353 134.1295 -219511.0289 -204102.6043 134.3640 -129.9476 -87.6809 530149.7769 10.5484 10.3581 PRESSURE: 47480 -43.5357 53.1158 31.2763 14.5461 121.247 -158.573 -29.3089 -171.062 125.767 GPRESSURE: 47480 -36.2756 92.0132 27.2127 -36.3038 178.939 -173.332 -15.7371 -127.217 176.947 PRESSAVG: 47480 -68.453 64.8589 28.7458 45.7692 64.635 -50.7153 -61.1797 -35.4475 -8.46977 GPRESSAVG: 47480 -67.2323 69.3317 23.9649 47.3857 65.1513 -48.2239 -55.8231 -44.214 -10.7514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47480 CPU: 141.677, 0.00287705/step Wall: 141.677, 0.00287705/step, 0.000415573 hours remaining, 206.503906 MB of memory in use. ENERGY: 47480 423.0958 1322.9976 1835.5657 65.6113 -252497.0667 29284.8567 92.9092 0.0000 15331.8451 -204140.1852 133.8968 -219472.0303 -204089.7574 133.9485 67.8260 106.5367 529648.8508 -4.0959 -4.2775 PRESSURE: 47520 -149.553 70.2633 12.6763 40.32 147.536 -93.6295 40.3719 -159.731 30.7777 GPRESSURE: 47520 -128.938 60.3917 16.8607 69.6881 199.277 -61.7549 37.6383 -217.969 81.1663 PRESSAVG: 47520 -144.377 35.6621 96.0916 -6.63566 57.1563 -35.7287 83.7019 -87.7273 40.2273 GPRESSAVG: 47520 -144.962 36.6203 100.749 -9.5413 56.937 -35.3142 80.3313 -78.7128 41.9569 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47520 CPU: 141.791, 0.00285269/step Wall: 141.791, 0.00285269/step, 0.000380359 hours remaining, 206.503906 MB of memory in use. ENERGY: 47520 443.4652 1323.9561 1822.7679 69.0078 -252545.4117 29247.1998 86.2885 0.0000 15427.0696 -204125.6569 134.7284 -219552.7265 -204070.2429 134.3476 9.5871 50.5018 530244.3584 -15.6644 -15.3559 PRESSURE: 47560 -39.989 73.1425 -101.135 47.7944 39.6051 53.9399 -41.9302 10.5719 142.19 GPRESSURE: 47560 -12.551 107.064 -83.6511 43.1846 85.2487 75.5356 -58.215 -10.8564 192.881 PRESSAVG: 47560 -149.649 86.89 -17.1813 60.5316 102.241 -51.9027 22.2953 -107.516 22.1673 GPRESSAVG: 47560 -152.915 90.218 -21.8231 56.6226 104.659 -56.9908 18.4585 -107.188 22.015 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47560 CPU: 141.906, 0.00288833/step Wall: 141.906, 0.00288833/step, 0.000353019 hours remaining, 206.503906 MB of memory in use. ENERGY: 47560 425.4096 1318.9428 1828.3141 71.7613 -252514.4460 29220.0339 80.7937 0.0000 15463.0557 -204106.1349 135.0427 -219569.1905 -204058.2897 134.3110 47.2688 88.5263 530240.1151 -8.4136 -8.7470 PRESSURE: 47600 -294.885 54.0532 -39.5241 27.3043 -94.4767 89.2505 32.1557 115.389 -56.8264 GPRESSURE: 47600 -262.753 77.2169 -24.7885 30.7502 -43.932 34.656 51.9968 172.45 -22.4863 PRESSAVG: 47600 -85.6153 86.6344 -98.3981 60.7888 103.443 -27.4267 -35.1941 -33.0466 16.5885 GPRESSAVG: 47600 -87.2824 81.0425 -98.1521 57.8061 107.735 -31.2127 -30.2753 -27.497 14.1056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47600 CPU: 142.022, 0.00289798/step Wall: 142.022, 0.00289798/step, 0.000321998 hours remaining, 206.503906 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: 47600 433.8617 1288.2313 1837.6849 65.6448 -252085.3544 28948.4185 79.1837 0.0000 15312.5801 -204119.7492 133.7286 -219432.3293 -204067.1054 134.2793 -148.7294 -109.7238 530834.2142 11.4720 11.5195 PRESSURE: 47640 -145.409 -13.4157 -156.363 2.66909 213.252 -88.4641 -68.2044 -63.4305 -3.42098 GPRESSURE: 47640 -80.6674 -18.9929 -111.051 -23.1553 257.417 3.73227 -127.497 -132.191 19.5201 PRESSAVG: 47640 -78.5198 27.2449 -88.9665 18.0348 67.9899 22.3203 -4.8257 49.7475 19.1658 GPRESSAVG: 47640 -74.5538 25.4617 -85.9859 25.4223 63.8326 28.0269 -6.90188 41.5512 19.5929 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47640 CPU: 142.138, 0.00290331/step Wall: 142.138, 0.00290331/step, 0.000290331 hours remaining, 206.503906 MB of memory in use. ENERGY: 47640 430.4527 1310.2837 1836.4240 66.1480 -252451.1706 29167.4752 89.6415 0.0000 15455.8396 -204094.9059 134.9797 -219550.7455 -204044.9488 134.1303 21.4740 65.4231 530013.9567 2.8786 2.9572 PRESSURE: 47680 48.4376 -21.8285 -72.589 58.2327 105.318 119.405 46.7981 125.693 -16.0563 GPRESSURE: 47680 141.297 -17.261 -8.80159 93.017 125.669 93.3972 -49.6208 83.5737 -2.33908 PRESSAVG: 47680 -226.954 -46.5781 -44.8139 6.50609 137.005 -25.3918 69.0424 -6.59898 67.5312 GPRESSAVG: 47680 -223.812 -45.3695 -37.9201 5.65051 134.766 -29.5751 66.1053 2.57596 66.8036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47680 CPU: 142.253, 0.00287275/step Wall: 142.253, 0.00287275/step, 0.000255356 hours remaining, 206.503906 MB of memory in use. ENERGY: 47680 436.7459 1317.6363 1829.1691 68.1260 -252595.0383 29323.5933 83.4063 0.0000 15452.3614 -204084.0001 134.9493 -219536.3615 -204038.6617 134.7085 45.8999 88.2088 529887.4596 -7.4725 -7.4143 PRESSURE: 47720 -182.334 23.6787 -121.063 113.542 -29.4791 -143.943 -44.666 -133.427 -4.48616 GPRESSURE: 47720 -135.929 -13.2427 -161.481 180.96 32.5103 -132.855 -71.6933 -142.106 23.232 PRESSAVG: 47720 -48.4573 -14.8256 -141.628 76.5342 16.9761 -89.6902 -41.4298 -85.7389 36.6351 GPRESSAVG: 47720 -48.1436 -13.8662 -145.337 79.7557 17.947 -89.2085 -39.1363 -86.459 35.9411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47720 CPU: 142.368, 0.00287232/step Wall: 142.368, 0.00287232/step, 0.000223403 hours remaining, 206.503906 MB of memory in use. ENERGY: 47720 444.2403 1320.1881 1831.1093 68.4769 -252204.0737 29008.5522 81.1949 0.0000 15402.6692 -204047.6428 134.5153 -219450.3120 -203998.0819 134.5753 -72.0999 -26.7287 530499.4011 1.7180 1.9149 PRESSURE: 47760 -207.49 41.8553 1.15225 99.0572 10.857 -8.5485 11.5651 13.9053 -99.8646 GPRESSURE: 47760 -171.218 61.1946 -4.86971 108.522 61.6178 -27.3515 -42.661 0.442306 -73.8681 PRESSAVG: 47760 -63.6052 75.1498 -101.12 147.919 50.7305 -6.44476 -66.6968 9.77165 84.8342 GPRESSAVG: 47760 -69.6656 77.7718 -104.267 143.235 49.5186 -3.30752 -63.6546 -0.214125 92.7366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47760 CPU: 142.484, 0.00290232/step Wall: 142.484, 0.00290232/step, 0.000193488 hours remaining, 206.503906 MB of memory in use. ENERGY: 47760 449.5010 1325.3703 1840.2502 61.7656 -252321.8535 29041.9840 84.5371 0.0000 15513.4740 -204004.9712 135.4830 -219518.4453 -203955.1022 134.8051 -98.8327 -61.1560 529936.7338 23.9865 24.1965 PRESSURE: 47800 -26.4936 177.567 -61.1757 172.148 164.051 -8.86514 -65.0417 39.4519 -100.464 GPRESSURE: 47800 25.9903 254.88 -29.3654 156.945 182.024 36.0735 -108.166 44.4512 -35.1622 PRESSAVG: 47800 -142.129 36.3059 4.40181 59.5787 81.5083 -72.7927 10.433 -23.6011 37.399 GPRESSAVG: 47800 -140.218 35.1845 10.4902 64.529 81.3784 -69.3579 3.95885 -22.0216 36.2313 TIMING: 47800 CPU: 142.599, 0.00287429/step Wall: 142.599, 0.00287429/step, 0.000159683 hours remaining, 206.503906 MB of memory in use. ENERGY: 47800 463.6954 1306.1724 1824.7435 62.2711 -252506.9075 29379.8862 86.3140 0.0000 15427.1130 -203956.7120 134.7288 -219383.8251 -203904.9590 134.9602 12.3643 57.6175 529226.2289 -7.7404 -7.5361 PRESSURE: 47840 -160.812 -17.2734 33.5519 -57.812 -155.985 -35.5616 17.2213 20.5247 333.706 GPRESSURE: 47840 -126.562 5.0906 -32.4654 -88.2883 -81.4955 -51.0271 61.2474 27.9112 345.673 PRESSAVG: 47840 -78.2323 94.8798 23.9818 75.3936 29.9078 -28.7781 18.652 17.8115 87.4264 GPRESSAVG: 47840 -75.1321 101.062 22.5315 76.6591 33.3467 -32.4855 13.9226 22.5536 80.8435 TIMING: 47840 CPU: 142.714, 0.00288374/step Wall: 142.714, 0.00288374/step, 0.000128166 hours remaining, 206.503906 MB of memory in use. ENERGY: 47840 467.5588 1309.8163 1839.0490 75.7972 -252413.1271 29250.7122 85.2351 0.0000 15431.7544 -203953.2041 134.7693 -219384.9585 -203906.9676 134.9170 5.6365 45.8718 529245.9509 13.0340 13.0194 PRESSURE: 47880 -362.319 3.27965 59.6612 -39.1921 60.7044 35.843 -25.469 17.3573 -136.024 GPRESSURE: 47880 -290.337 39.4036 44.11 -62.9042 61.0971 -29.4154 34.1057 95.4311 -90.5558 PRESSAVG: 47880 -204.104 71.9759 97.1003 26.4802 37.6436 -56.4324 49.2632 -33.4756 113.367 GPRESSAVG: 47880 -202.677 66.6096 95.416 25.128 35.6434 -56.1384 57.8594 -32.3888 112.858 TIMING: 47880 CPU: 142.828, 0.00285068/step Wall: 142.828, 0.00285068/step, 9.50228e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 47880 446.1919 1339.6926 1835.0505 70.2656 -252387.7683 29039.4924 85.4544 0.0000 15668.0694 -203903.5514 136.8331 -219571.6208 -203850.6643 135.5388 -145.8796 -106.5987 529686.4360 -17.6977 -18.0585 PRESSURE: 47920 -15.8652 39.4969 101.763 -0.53849 133.426 5.2391 27.1199 17.8592 -65.3969 GPRESSURE: 47920 21.4829 84.1612 133.991 -28.5688 179.907 -57.3559 50.8194 100.853 -24.8077 PRESSAVG: 47920 -120.98 84.7664 173.846 44.1478 107.402 56.9132 86.2201 55.99 11.4833 GPRESSAVG: 47920 -121.126 81.5711 181.436 42.0387 105.485 53.2252 77.4829 51.6539 13.5161 TIMING: 47920 CPU: 142.942, 0.00284716/step Wall: 142.942, 0.00284716/step, 6.32703e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 47920 461.8163 1319.3002 1847.1270 64.6144 -252422.2618 29275.5487 88.1617 0.0000 15519.5741 -203846.1193 135.5363 -219365.6934 -203798.0871 135.8260 17.3879 58.8608 529441.5840 -0.6983 -0.7083 PRESSURE: 47960 -151.211 175.945 -3.10403 119.098 284.495 13.7693 17.8288 -0.873708 211.157 GPRESSURE: 47960 -111.536 128.141 -11.7437 144.456 321.873 -7.08169 -9.42332 7.43959 265.106 PRESSAVG: 47960 -94.7391 73.2168 28.5676 28.2258 154.538 3.24233 2.27932 5.85903 -35.655 GPRESSAVG: 47960 -99.5259 68.3429 19.9293 39.0307 156.561 2.61293 10.0703 6.31696 -33.3714 TIMING: 47960 CPU: 143.058, 0.00289292/step Wall: 143.058, 0.00289292/step, 3.21436e-05 hours remaining, 206.503906 MB of memory in use. ENERGY: 47960 455.3390 1301.7589 1840.8053 75.4868 -252544.2287 29392.0371 87.9215 0.0000 15538.3475 -203852.5327 135.7003 -219390.8802 -203806.2836 135.7824 114.8139 158.4809 529348.6905 8.0480 7.8877 PRESSURE: 48000 2.60395 47.4694 -79.5101 -7.55848 -77.234 -68.1491 -38.0641 -103.806 -35.567 GPRESSURE: 48000 60.8063 21.8502 -71.4123 -38.3239 -20.4534 15.3993 -16.782 -125.073 -29.9668 PRESSAVG: 48000 -111.1 113.408 -41.2059 67.4372 52.0008 0.375405 0.446475 -28.9359 4.62525 GPRESSAVG: 48000 -108.595 120.999 -30.5871 65.8559 54.5052 -0.375303 -4.28494 -31.5731 0.105173 TIMING: 48000 CPU: 143.174, 0.00290906/step Wall: 143.174, 0.00290906/step, 0 hours remaining, 206.503906 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: 48000 458.2277 1295.3645 1846.2857 70.6429 -252156.5136 29097.6524 87.7294 0.0000 15451.8531 -203848.7580 134.9449 -219300.6111 -203796.1572 135.2336 -36.7323 3.4620 529956.4245 -18.1580 -17.9948 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 -2.32319 47.0283 -79.5405 -7.99998 -75.7114 -68.3282 -38.0948 -103.985 -33.9036 GPRESSURE: 48000 61.0234 21.6872 -71.6132 -38.4874 -20.4829 15.4978 -16.9833 -124.975 -29.3114 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 458.2277 1295.3645 1846.2857 70.6429 -252156.5140 29097.6523 87.7294 0.0000 15451.3924 -203849.2192 134.9409 -219300.6116 -203799.4603 134.9409 -37.3127 3.7430 529956.4245 -37.3127 3.7430 PRESSURE: 48040 -155.162 168.07 -57.5615 97.1741 56.1424 134.344 -33.7693 92.9819 69.9045 GPRESSURE: 48040 -107.926 155.97 -40.1179 88.6922 52.2057 146.369 -60.6843 103.459 151.248 PRESSAVG: 48040 -142.2 119.057 -110.608 47.618 95.7883 50.4204 -82.7737 1.16892 84.5684 GPRESSAVG: 48040 -145.706 111.803 -122.178 37.7901 91.5928 51.9227 -75.1727 6.12167 91.7624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48040 CPU: 143.613, 0.00290098/step Wall: 143.613, 0.00290098/step, 0.000451264 hours remaining, 206.503906 MB of memory in use. ENERGY: 48040 437.8395 1329.0020 1824.4345 63.5971 -252207.2734 29076.4657 92.3518 0.0000 15593.9235 -203789.6592 136.1856 -219383.5827 -203740.4264 135.3193 -9.7049 31.8426 530092.8743 12.7188 12.5498 PRESSURE: 48080 -183.626 91.5348 -85.6058 32.0334 -241.377 -75.1679 -91.9998 -58.6961 -277.64 GPRESSURE: 48080 -119.909 68.1366 -107.233 48.9415 -221.752 -89.7789 13.3047 -69.3924 -239.019 PRESSAVG: 48080 -29.9605 141.374 -134.335 77.2142 18.9885 -35.9072 -115.256 -51.6303 10.6914 GPRESSAVG: 48080 -26.9803 147.902 -127.344 76.0345 21.1917 -31.2187 -118.289 -53.7191 5.99811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48080 CPU: 143.727, 0.00286324/step Wall: 143.727, 0.00286324/step, 0.000413579 hours remaining, 206.503906 MB of memory in use. ENERGY: 48080 467.5748 1324.1660 1833.4820 75.2247 -252046.1464 28914.5986 87.3004 0.0000 15566.4907 -203777.3092 135.9460 -219343.7999 -203723.1789 135.8666 -234.2143 -193.5599 530449.7133 -0.0935 0.0698 PRESSURE: 48120 -61.6087 45.7012 70.5954 22.0045 98.2665 -97.2622 64.8742 18.4332 248.418 GPRESSURE: 48120 25.2745 77.1038 95.4198 25.2441 95.8554 -110.051 24.6564 8.80291 288.505 PRESSAVG: 48120 -73.4989 85.4868 -4.88418 37.3539 -31.9102 -99.1059 -19.7038 -36.9381 17.042 GPRESSAVG: 48120 -76.0049 88.7125 -3.29809 37.53 -35.0689 -96.9948 -22.181 -38.3007 21.38 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48120 CPU: 143.842, 0.00287282/step Wall: 143.842, 0.00287282/step, 0.000383043 hours remaining, 206.503906 MB of memory in use. ENERGY: 48120 442.7627 1319.4043 1829.8990 64.7460 -252322.3220 29343.7775 84.5986 0.0000 15515.6089 -203721.5250 135.5017 -219237.1339 -203672.0057 136.0671 95.0254 136.5450 529732.1980 -29.4557 -29.8980 PRESSURE: 48160 -317.672 115.226 -50.1352 133.553 22.5755 -102.864 -35.2524 36.7644 -324.135 GPRESSURE: 48160 -287.451 91.8108 -47.5142 124.628 67.9629 -97.0171 4.00285 -28.3836 -277.831 PRESSAVG: 48160 -198.652 73.8369 -118.698 75.0758 71.707 -151.805 -117.259 -9.87841 87.726 GPRESSAVG: 48160 -198.237 62.7412 -120.173 75.1093 73.7748 -162.696 -115.972 -9.03741 85.2023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48160 CPU: 143.958, 0.00288838/step Wall: 143.958, 0.00288838/step, 0.000353024 hours remaining, 206.503906 MB of memory in use. ENERGY: 48160 457.2680 1331.1935 1829.8841 75.5545 -251969.6885 28886.3428 85.1876 0.0000 15563.4617 -203740.7962 135.9196 -219304.2580 -203690.4013 135.9989 -206.4105 -165.7730 530440.9296 -13.0730 -13.0867 PRESSURE: 48200 -192.184 4.92758 -12.7565 34.8027 -116.872 -213.613 14.9085 -115.072 66.2161 GPRESSURE: 48200 -162.794 -36.6307 -12.196 95.3703 -74.9728 -195.931 41.4099 -84.7019 109.376 PRESSAVG: 48200 -68.4572 112.846 1.00895 139.811 179.336 -130.362 24.7752 -0.627647 24.2145 GPRESSAVG: 48200 -66.432 119.504 -0.194363 143.343 179.898 -122.12 24.2428 2.63504 22.3145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48200 CPU: 144.075, 0.0029276/step Wall: 144.075, 0.0029276/step, 0.000325289 hours remaining, 206.503906 MB of memory in use. ENERGY: 48200 478.0465 1324.0160 1829.9647 65.8222 -252152.4743 29148.8777 91.1137 0.0000 15526.3999 -203688.2336 135.5959 -219214.6335 -203638.0666 136.1002 -80.9467 -42.7968 529701.2154 45.0311 45.2602 LDB: ============= START OF LOAD BALANCING ============== 147.801 LDB: ============== END OF LOAD BALANCING =============== 147.801 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 147.802 PRESSURE: 48240 34.3374 98.0656 -31.8772 92.4741 309.445 45.2739 28.0918 22.449 49.7475 GPRESSURE: 48240 60.7068 166.607 -55.9327 98.1118 332.196 33.427 45.5214 32.5542 121.739 PRESSAVG: 48240 -123.005 168.547 19.0914 184.881 80.8542 -111.22 76.1706 -80.839 0.275304 GPRESSAVG: 48240 -121.876 171.829 16.0185 181.542 76.6882 -121.014 76.4202 -76.6034 2.76085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48240 CPU: 144.192, 0.00293638/step Wall: 144.192, 0.00293638/step, 0.000293638 hours remaining, 206.437500 MB of memory in use. ENERGY: 48240 433.4792 1302.3193 1827.9494 72.2314 -252325.0200 29260.0870 91.8947 0.0000 15665.1285 -203671.9305 136.8075 -219337.0590 -203623.6271 136.2900 131.1767 171.5471 528929.8976 -13.9584 -14.1424 PRESSURE: 48280 -253.907 229.564 22.7358 196.784 14.6886 -104.61 19.271 -199.501 -137.068 GPRESSURE: 48280 -192.819 223.329 14.885 187.032 85.271 -116.736 -48.5986 -140.263 -148.761 PRESSAVG: 48280 -76.7326 45.4357 -53.063 31.3845 67.3104 -40.176 -21.9975 -97.6028 -11.5078 GPRESSAVG: 48280 -83.0719 43.8212 -47.3802 37.3901 74.5131 -28.3714 -19.4303 -106.244 -12.7641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48280 CPU: 144.308, 0.00289178/step Wall: 144.308, 0.00289177/step, 0.000257047 hours remaining, 206.507812 MB of memory in use. ENERGY: 48280 458.4969 1292.0950 1835.0764 65.4927 -251968.8485 28990.0184 92.7422 0.0000 15600.8994 -203634.0276 136.2465 -219234.9270 -203580.4055 136.2330 -125.4286 -85.4363 529518.6053 -6.9767 -7.1076 LDB: ============= START OF LOAD BALANCING ============== 148.092 LDB: Largest compute 4827 load 0.028149 is 24.6% of average load 0.114452 LDB: Average compute 0.001693 is 1.5% of average load 0.114452 LDB: TIME 148.094 LOAD: AVG 0.114452 MAX 0.162567 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.508 MB LDB: TIME 148.095 LOAD: AVG 0.114452 MAX 0.162567 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.508 MB LDB: TIME 148.095 LOAD: AVG 0.114452 MAX 0.162567 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.508 MB LDB: ============== END OF LOAD BALANCING =============== 148.097 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 148.101 PRESSURE: 48320 -189.958 72.8997 -124.975 20.4766 -8.95609 28.1173 -135.224 -59.1908 -81.113 GPRESSURE: 48320 -95.5671 111.811 -122.373 -13.6562 38.4034 -10.2881 -112.513 -40.2843 -89.0255 PRESSAVG: 48320 -35.6441 182.251 -33.738 134.413 70.9776 47.6078 -48.6626 -57.6969 -3.41628 GPRESSAVG: 48320 -31.9719 188.783 -39.8158 129.943 67.7721 41.434 -50.3436 -50.5681 -3.74375 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48320 CPU: 144.433, 0.0031282/step Wall: 144.433, 0.0031282/step, 0.000243304 hours remaining, 206.902344 MB of memory in use. ENERGY: 48320 452.9977 1319.9890 1809.7050 61.4403 -252021.7743 29003.6889 89.5872 0.0000 15651.6270 -203632.7392 136.6896 -219284.3662 -203581.9879 136.6659 -93.3422 -48.7298 529816.0544 10.6391 10.6855 PRESSURE: 48360 1.81659 88.9409 -207.728 45.3537 1.56697 112.879 -162.834 76.8654 124.232 GPRESSURE: 48360 10.5312 40.3159 -231.76 41.817 60.5105 62.2394 -160.529 64.0216 177.718 PRESSAVG: 48360 -33.3574 73.0499 -108.538 22.5575 88.4187 -2.96887 -91.3795 -64.5194 -136.688 GPRESSAVG: 48360 -32.3681 68.6913 -107.054 12.8283 87.9746 -2.72113 -90.8904 -64.2791 -137.639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48360 CPU: 144.55, 0.00291911/step Wall: 144.55, 0.00291911/step, 0.000194608 hours remaining, 207.105469 MB of memory in use. ENERGY: 48360 429.8380 1290.5736 1847.5125 74.6092 -252092.0735 29189.0042 84.3117 0.0000 15566.1199 -203610.1045 135.9428 -219176.2243 -203558.6406 136.4824 42.5385 82.9200 529839.1814 -27.2088 -27.3442 PRESSURE: 48400 -93.118 74.9265 -89.0357 45.1667 6.93297 0.616239 -80.8713 2.49638 -117.398 GPRESSURE: 48400 -38.2404 28.449 -133.53 99.6625 22.8769 48.8969 22.3788 -40.1499 -66.7571 PRESSAVG: 48400 -118.93 137.621 -159.073 100.166 47.9814 47.692 -127.947 43.1849 41.9176 GPRESSAVG: 48400 -120.329 125.149 -160.317 112.55 47.538 54.1486 -126.303 36.6387 43.5169 TIMING: 48400 CPU: 144.667, 0.00294513/step Wall: 144.667, 0.00294513/step, 0.000163619 hours remaining, 207.105469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48400 441.0199 1315.2091 1840.2288 66.2533 -252005.9145 28964.3094 76.8937 0.0000 15676.3589 -203625.6413 136.9055 -219302.0002 -203575.8177 136.5051 -67.8609 -27.3735 530355.8691 -9.6769 -9.7581 PRESSURE: 48440 -199.219 18.7808 -92.6488 7.78156 66.4285 78.2474 -86.4835 93.6728 198.913 GPRESSURE: 48440 -144.146 5.92144 -69.7286 -4.03805 92.5905 90.7312 -75.1767 103.051 237.341 PRESSAVG: 48440 -125.753 28.325 -5.04269 8.16852 115.291 53.0097 -5.20505 65.5202 78.3394 GPRESSAVG: 48440 -128.734 33.2313 -9.56084 5.94845 117.394 51.673 -2.92426 68.0749 79.2809 TIMING: 48440 CPU: 144.783, 0.00289754/step Wall: 144.783, 0.00289754/step, 0.00012878 hours remaining, 207.105469 MB of memory in use. ENERGY: 48440 455.9467 1326.2831 1834.5652 65.6721 -252221.4427 29121.3728 83.1106 0.0000 15686.1537 -203648.3386 136.9911 -219334.4922 -203598.8284 136.2576 22.0411 61.9286 529717.0697 22.6256 22.6471 PRESSURE: 48480 10.5478 177.311 53.5455 162.45 88.8084 51.4733 13.7548 76.3515 -53.523 GPRESSURE: 48480 59.0146 177.688 88.1083 151.502 116.676 19.9622 31.8735 92.7512 -3.96392 PRESSAVG: 48480 -99.6965 111.39 50.1392 95.2934 63.1065 16.2032 44.0864 28.2901 50.9676 GPRESSAVG: 48480 -96.143 111.554 61.5066 98.3538 61.0086 9.21723 42.7757 34.0819 48.8581 TIMING: 48480 CPU: 144.9, 0.00292675/step Wall: 144.9, 0.00292675/step, 9.75584e-05 hours remaining, 207.105469 MB of memory in use. ENERGY: 48480 437.7847 1297.0744 1830.7835 69.5859 -252242.1583 29201.1813 87.1291 0.0000 15673.1384 -203645.4810 136.8774 -219318.6194 -203593.5002 136.6172 15.2778 57.2421 530022.5216 4.7925 4.5746 PRESSURE: 48520 -129.962 84.8922 97.5492 95.4804 7.48282 -61.0562 9.43232 -44.4256 -27.4299 GPRESSURE: 48520 -103.306 122.305 91.4643 102.853 49.2962 -60.5194 -3.16041 -50.963 20.5259 PRESSAVG: 48520 -149.383 67.3516 27.3526 64.6949 60.513 7.18544 -42.9402 41.6583 88.2076 GPRESSAVG: 48520 -154.991 68.8615 24.1322 65.0019 66.3433 13.2119 -41.9855 33.6607 88.2782 TIMING: 48520 CPU: 145.017, 0.00290692/step Wall: 145.017, 0.00290692/step, 6.45982e-05 hours remaining, 207.105469 MB of memory in use. ENERGY: 48520 446.7731 1311.1749 1823.5494 66.4506 -252112.9894 29103.4940 91.9325 0.0000 15641.7604 -203627.8545 136.6034 -219269.6148 -203578.3034 136.7979 -49.9698 -11.1614 530031.1738 -0.2209 -0.1230 PRESSURE: 48560 -25.4103 83.9001 -129.165 79.0008 -9.10824 -9.74876 -175.92 14.9786 -13.6087 GPRESSURE: 48560 35.7629 98.8253 -169.007 28.9444 -1.63694 -19.5751 -142.15 32.093 39.4535 PRESSAVG: 48560 -100.328 93.579 67.6463 98.999 38.8971 39.7877 -15.3107 52.1284 -1.68114 GPRESSAVG: 48560 -94.3155 94.976 64.8595 93.9119 31.994 40.2041 -13.6242 54.3559 -0.0194416 TIMING: 48560 CPU: 145.132, 0.00289441/step Wall: 145.132, 0.00289441/step, 3.21601e-05 hours remaining, 207.105469 MB of memory in use. ENERGY: 48560 455.7397 1302.3335 1826.3411 72.0306 -252169.4209 29225.3193 86.8830 0.0000 15589.0151 -203611.7585 136.1427 -219200.7736 -203563.5112 136.0544 -16.0424 24.5265 529738.9165 -21.0375 -20.7803 PRESSURE: 48600 -41.978 140.446 -73.7619 100.015 -139.451 -73.7684 -31.6212 -69.4089 69.0326 GPRESSURE: 48600 20.8221 154.164 -64.2343 129.358 -96.9294 -49.6081 -116.922 -84.5666 89.0011 PRESSAVG: 48600 -3.87036 150.434 -84.015 121.787 -5.46076 -40.2712 -79.4072 -8.19533 43.1057 GPRESSAVG: 48600 -4.68855 145.505 -90.8236 125.5 -1.04566 -45.7234 -72.7078 -4.16618 40.3477 TIMING: 48600 CPU: 145.247, 0.00286259/step Wall: 145.247, 0.00286259/step, 0 hours remaining, 207.105469 MB of memory in use. ENERGY: 48600 445.3416 1319.6484 1838.5276 63.8884 -252011.5255 29096.5953 92.3162 0.0000 15559.1646 -203596.0436 135.8821 -219155.2082 -203550.6537 136.6045 -37.4655 4.2980 529856.6812 11.2582 11.5378 TCL: Setting parameter langevintemp to 140 TCL: Setting parameter langevinpistontemp to 140 TCL: Running for 600 steps PRESSURE: 48600 -40.521 140.64 -76.8098 100.209 -138.602 -74.7726 -34.6689 -70.4133 66.6519 GPRESSURE: 48600 20.955 154.079 -64.3886 129.272 -97.6165 -49.3517 -117.076 -84.3104 88.2593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 48600 445.3416 1319.6484 1838.5276 63.8884 -252011.5259 29096.5954 92.3162 0.0000 15558.6980 -203596.5105 135.8780 -219155.2085 -203547.0574 135.8780 -37.4903 3.8659 529856.6812 -37.4903 3.8659 PRESSURE: 48640 -22.8243 192.978 -70.7406 176.657 322.304 92.1808 47.8103 45.7178 37.6367 GPRESSURE: 48640 52.3359 220.109 -64.385 113.785 338.061 58.3597 21.697 -13.7019 70.1757 PRESSAVG: 48640 -40.0959 101.708 -20.259 78.2204 24.1792 -7.78327 63.44 -32.9314 4.60895 GPRESSAVG: 48640 -39.1039 118.35 -19.1926 68.4041 20.7792 -7.43779 55.0341 -34.339 7.47789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48640 CPU: 145.369, 0.00287817/step Wall: 145.369, 0.00287817/step, 0.000447715 hours remaining, 207.105469 MB of memory in use. ENERGY: 48640 436.3974 1327.3943 1830.2936 68.3274 -252176.0265 29236.5155 85.1203 0.0000 15615.0609 -203576.9171 136.3702 -219191.9780 -203521.8914 136.4656 112.3721 153.5243 529349.6722 -3.7692 -3.6156 PRESSURE: 48680 -94.4949 -22.3205 -263.076 -37.7587 95.9885 -6.36867 -79.0608 -36.5069 234.94 GPRESSURE: 48680 -47.9291 -33.2441 -243.372 -44.9336 151.359 -7.10479 -97.1861 -34.4361 256.159 PRESSAVG: 48680 -63.7221 79.1546 -187.92 69.3414 38.4551 97.0433 -25.3168 51.4933 36.252 GPRESSAVG: 48680 -57.6086 65.8919 -180.952 77.3062 36.9782 100.967 -26.5423 42.6004 32.4204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48680 CPU: 145.485, 0.00290708/step Wall: 145.485, 0.00290708/step, 0.000419912 hours remaining, 207.105469 MB of memory in use. ENERGY: 48680 424.4201 1278.0711 1854.3215 67.8725 -252139.6663 29124.4991 86.9810 0.0000 15697.2198 -203606.2811 137.0877 -219303.5009 -203555.8729 136.3943 78.8111 119.8629 529340.0224 3.6617 3.9300 PRESSURE: 48720 -131.364 1.48432 -165.776 -44.9588 -256.991 92.5179 -62.5798 85.8269 -81.6526 GPRESSURE: 48720 -110.302 19.1779 -192.69 -47.0844 -197.563 64.2314 -5.39147 94.9846 -37.9552 PRESSAVG: 48720 -22.2049 81.7691 -121.723 52.3655 -46.3631 46.3391 21.9962 30.8929 5.68989 GPRESSAVG: 48720 -28.3863 84.826 -125.384 52.7624 -41.4157 48.9968 27.7713 35.0342 7.16487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48720 CPU: 145.602, 0.00291079/step Wall: 145.602, 0.00291079/step, 0.000388105 hours remaining, 207.105469 MB of memory in use. ENERGY: 48720 456.3343 1308.4870 1840.9092 68.7077 -251720.4484 28804.5466 87.5095 0.0000 15564.9193 -203589.0348 135.9323 -219153.9541 -203542.1642 136.7841 -156.6690 -115.2735 530241.5926 -20.9594 -20.8790 PRESSURE: 48760 -285.116 187.039 -65.9419 117.594 -53.9372 -62.7595 -67.1328 2.16531 6.8292 GPRESSURE: 48760 -243.294 241.947 -55.2317 105.341 -54.1936 -101.703 -56.9757 -23.0033 95.2256 PRESSAVG: 48760 -161.863 119.917 -158.534 60.9261 19.4121 -40.1139 -109.799 1.69633 135.19 GPRESSAVG: 48760 -161.05 123.597 -154.948 52.9402 16.9172 -47.8087 -109.87 6.83438 138.392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48760 CPU: 145.716, 0.0028747/step Wall: 145.716, 0.0028747/step, 0.000351353 hours remaining, 207.105469 MB of memory in use. ENERGY: 48760 451.8835 1297.4624 1827.0874 68.5976 -251669.3626 28682.9052 83.3854 0.0000 15724.4383 -203533.6028 137.3254 -219258.0411 -203484.9605 136.9177 -110.7412 -67.4208 529888.2326 -2.4206 -1.9136 PRESSURE: 48800 -295.15 12.1146 32.9115 -33.4801 -145.212 -89.7653 -56.0603 15.274 -188.536 GPRESSURE: 48800 -268.127 -50.4171 40.4362 -5.87909 -126.219 -44.2345 -38.991 -22.1408 -103.533 PRESSAVG: 48800 -84.9112 99.3759 -60.8801 34.465 43.4917 -65.9911 -119.543 18.4294 110.744 GPRESSAVG: 48800 -87.7763 99.9373 -65.5777 39.3402 42.75 -64.5182 -115.462 14.6939 114.592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48800 CPU: 145.833, 0.00290868/step Wall: 145.833, 0.00290868/step, 0.000323187 hours remaining, 207.105469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48800 473.6542 1319.8549 1821.8933 66.4269 -251632.3733 28706.6572 87.3006 0.0000 15623.0953 -203533.4910 136.4404 -219156.5863 -203481.1275 136.7025 -209.6326 -165.9595 529879.0373 23.1083 23.1885 PRESSURE: 48840 1.80704 137.695 -96.9773 158.169 207.147 -1.31732 -151.383 110.484 290.252 GPRESSURE: 48840 69.986 154.103 -36.0166 162.028 246.764 61.3673 -166.567 17.4072 306.607 PRESSAVG: 48840 -154.673 104.483 2.3419 94.0967 107.859 -131.878 -78.2248 -26.4475 29.2838 GPRESSAVG: 48840 -151.659 93.3822 12.3708 101.188 106.19 -133.508 -86.7037 -30.0898 27.0447 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48840 CPU: 145.949, 0.00289345/step Wall: 145.949, 0.00289345/step, 0.000289345 hours remaining, 207.105469 MB of memory in use. ENERGY: 48840 425.7040 1280.4355 1828.3897 60.1880 -252177.1193 29316.6096 89.8048 0.0000 15650.2116 -203525.7760 136.6772 -219175.9876 -203476.3231 136.7213 166.4019 207.7856 529191.6289 -5.8437 -6.1413 PRESSURE: 48880 -55.2086 62.4978 -121.164 100.745 18.4576 -90.2204 -102.35 -32.7482 147.755 GPRESSURE: 48880 -0.978432 64.9293 -41.3633 100.086 45.2286 -83.36 -204.786 -19.3853 188.95 PRESSAVG: 48880 -127.244 78.6541 -7.20714 108.039 -0.0664558 -75.7444 -15.5072 14.6453 110.79 GPRESSAVG: 48880 -128.118 82.4296 -7.72618 102.129 3.35262 -71.3664 -17.7024 17.4424 109.129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48880 CPU: 146.063, 0.00285575/step Wall: 146.063, 0.00285575/step, 0.000253845 hours remaining, 207.105469 MB of memory in use. ENERGY: 48880 463.6308 1315.5433 1836.3439 65.7107 -252206.4318 29276.7756 92.0802 0.0000 15609.8610 -203546.4864 136.3248 -219156.3474 -203497.1657 136.7894 37.0013 77.7334 529271.4269 -5.5069 -5.2120 PRESSURE: 48920 -259.944 143.975 17.1854 184.569 -18.9454 32.2836 5.28368 62.8472 -27.7303 GPRESSURE: 48920 -224.408 149.12 45.442 181.8 -8.73383 19.7848 -8.0893 62.1118 54.1754 PRESSAVG: 48920 -127.737 -20.7554 -10.7779 18.7171 51.034 2.06961 -9.89859 40.1668 92.4493 GPRESSAVG: 48920 -127.173 -13.8085 -13.4818 21.6251 52.0156 2.41322 -8.57383 44.1462 90.3674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48920 CPU: 146.177, 0.00285043/step Wall: 146.177, 0.00285043/step, 0.0002217 hours remaining, 207.105469 MB of memory in use. ENERGY: 48920 444.5417 1312.9918 1851.3488 69.5077 -251899.6245 29043.9493 90.9914 0.0000 15591.7401 -203494.5536 136.1665 -219086.2937 -203448.4378 137.0756 -102.2066 -59.6555 529803.6300 5.2489 5.0699 PRESSURE: 48960 -190.36 24.0522 44.5821 32.0336 -21.1297 -124.374 40.8316 -79.1459 13.7333 GPRESSURE: 48960 -166.022 65.6541 124.324 2.75782 -12.155 -101.002 16.8598 -84.5146 94.8136 PRESSAVG: 48960 -216.262 41.4003 103.522 68.985 92.6415 -56.2845 92.5819 -27.1535 127.009 GPRESSAVG: 48960 -218.868 30.7231 102.137 67.2409 88.7352 -59.2011 101.836 -30.319 133.402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48960 CPU: 146.292, 0.00287857/step Wall: 146.292, 0.00287857/step, 0.000191905 hours remaining, 207.105469 MB of memory in use. ENERGY: 48960 447.3150 1314.7727 1821.9612 68.2015 -251916.4970 28927.5204 91.9448 0.0000 15715.2519 -203529.5296 137.2452 -219244.7815 -203482.8933 137.0968 -65.9186 -27.7878 530194.6511 1.1294 1.0894 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 -43.6098 96.8975 -35.6868 88.6843 -8.80789 24.6676 -53.6772 98.7585 213.563 GPRESSURE: 49000 2.4093 81.3058 -44.2916 85.2404 -13.8562 16.2174 -58.8589 116.119 292.512 PRESSAVG: 49000 -12.137 71.0839 -8.127 68.3451 -33.8418 -32.2733 -13.4797 38.3684 38.8706 GPRESSAVG: 49000 -12.2189 82.5516 -10.0528 61.44 -30.277 -27.9264 -26.6031 40.7456 35.6752 TIMING: 49000 CPU: 146.502, 0.00525325/step Wall: 146.502, 0.00525324/step, 0.000291847 hours remaining, 207.230469 MB of memory in use. ENERGY: 49000 453.0744 1294.8661 1823.9134 66.4477 -252088.1765 29162.8519 91.1076 0.0000 15659.9336 -203535.9820 136.7621 -219195.9156 -203482.7133 136.9452 53.7152 93.6884 529745.5294 -2.3694 -2.2736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 PRESSURE: 49040 -93.6088 10.0127 106.218 -26.9777 45.1628 -34.6024 -1.19342 -40.9027 -9.08648 GPRESSURE: 49040 -59.5681 5.92624 75.6752 -33.6624 72.4126 30.0173 -34.3675 -56.7985 57.5536 PRESSAVG: 49040 -113.013 78.2615 -17.7616 56.7788 -32.2546 -21.8434 -76.3626 13.675 93.2488 GPRESSAVG: 49040 -111.778 67.3732 -25.5245 67.2302 -33.6638 -25.145 -67.81 11.3873 93.719 TIMING: 49040 CPU: 146.679, 0.00441654/step Wall: 146.679, 0.00441654/step, 0.000196291 hours remaining, 207.230469 MB of memory in use. ENERGY: 49040 425.2331 1297.6882 1831.2381 65.2398 -252012.3715 29022.2875 84.2740 0.0000 15738.7179 -203547.6929 137.4501 -219286.4108 -203496.5971 136.7964 -19.1775 23.4660 530365.1224 -17.3397 -17.2409 PRESSURE: 49080 -84.5287 123.954 98.6644 1.05674 -20.2372 -32.4763 -68.4059 -73.481 110.399 GPRESSURE: 49080 -24.0498 141.049 136.262 -7.01985 35.0538 17.4307 -50.2758 -119.563 118.672 PRESSAVG: 49080 -121.483 68.0988 53.1872 -20.385 48.0011 -39.003 -92.602 -63.7088 60.9125 GPRESSAVG: 49080 -121.692 67.3887 61.1704 -20.2506 48.4792 -40.7351 -94.2715 -64.2994 59.8169 TIMING: 49080 CPU: 146.795, 0.00291474/step Wall: 146.795, 0.00291474/step, 9.71579e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 49080 431.9301 1293.2204 1822.2593 62.5879 -251928.1390 28977.1514 89.1599 0.0000 15693.0291 -203558.8008 137.0511 -219251.8299 -203506.9034 136.9068 1.8778 43.2255 530366.7189 -4.1899 -4.4654 PRESSURE: 49120 -101.35 75.3947 294.495 11.3465 -181.616 248.339 155.099 188.315 -56.3742 GPRESSURE: 49120 -67.0821 26.8881 270.137 -3.11432 -147.016 230.871 126.35 190.149 -1.18795 PRESSAVG: 49120 -48.8837 157.42 105.7 63.835 -31.7277 116.396 -51.2709 59.3933 81.3584 GPRESSAVG: 49120 -50.4907 159.169 102.611 62.879 -31.8056 112.519 -55.2173 64.7777 81.8872 TIMING: 49120 CPU: 146.911, 0.00288518/step Wall: 146.911, 0.00288518/step, 6.41151e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 49120 465.3711 1291.2758 1840.5594 63.3716 -252158.5938 29147.2978 90.9420 0.0000 15721.3366 -203538.4395 137.2983 -219259.7761 -203488.5065 136.7427 -113.1133 -71.7619 530080.7384 0.2490 -0.1364 PRESSURE: 49160 -150.817 42.8826 101.525 58.3983 -32.0665 126.163 63.1577 87.5384 -41.4743 GPRESSURE: 49160 -83.7148 77.4288 112.952 82.4522 31.5797 94.1195 64.7954 91.8877 -50.1056 PRESSAVG: 49160 -42.7728 119.479 130.283 97.4077 45.1626 121.18 42.9282 75.2673 -1.9773 GPRESSAVG: 49160 -43.8463 122.741 133.169 91.6894 46.064 128.169 42.7245 68.6731 -1.3634 TIMING: 49160 CPU: 147.028, 0.00292681/step Wall: 147.028, 0.00292681/step, 3.25201e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 49160 445.8398 1328.9119 1822.9878 61.9952 -252065.3297 29079.6220 90.0096 0.0000 15694.9113 -203541.0520 137.0676 -219235.9634 -203490.5717 136.9943 -74.7860 -34.0802 530090.6694 0.1375 0.2848 PRESSURE: 49200 -375.712 43.4976 25.7099 77.9094 -61.4584 -4.28609 112.979 -41.6086 -243.611 GPRESSURE: 49200 -305.646 121.63 31.3415 35.9301 -58.1532 24.685 64.7189 -29.7575 -179.32 PRESSAVG: 49200 -68.8504 -13.448 21.6783 17.2217 61.7924 128.26 43.5739 93.3796 9.44908 GPRESSAVG: 49200 -65.6464 -9.83158 18.5956 23.5836 60.208 124.582 46.1633 99.6123 8.06204 TIMING: 49200 CPU: 147.145, 0.00291974/step Wall: 147.145, 0.00291974/step, 0 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49200 450.8218 1308.7762 1829.0703 64.7284 -251724.1628 28744.8506 98.0114 0.0000 15742.2980 -203485.6061 137.4814 -219227.9041 -203433.2439 137.0634 -226.9272 -181.0397 530441.3765 0.7970 0.8746 TCL: Setting parameter langevintemp to 141 TCL: Setting parameter langevinpistontemp to 141 TCL: Running for 600 steps PRESSURE: 49200 -372.804 44.1985 25.137 78.6102 -57.9013 -6.4684 112.406 -43.7909 -241.988 GPRESSURE: 49200 -305.377 121.489 31.3677 35.7889 -58.0925 24.3357 64.7452 -30.1069 -178.555 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 450.8218 1308.7762 1829.0703 64.7284 -251724.1632 28744.8506 98.0114 0.0000 15741.8263 -203486.0781 137.4773 -219227.9045 -203437.6399 137.4773 -224.2310 -180.6748 530441.3765 -224.2310 -180.6748 PRESSURE: 49240 -180.862 84.1398 -280.139 104.232 75.904 32.8031 -142.671 63.9466 -154.526 GPRESSURE: 49240 -138.726 74.9202 -278.861 86.2019 105.964 3.78116 -87.4213 28.6582 -106.705 PRESSAVG: 49240 -78.891 57.2692 -111.095 77.7107 126.232 39.6365 0.410945 27.8153 25.0889 GPRESSAVG: 49240 -80.201 61.4752 -109.936 71.6622 125.822 44.2459 1.81184 23.0118 26.8864 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49240 CPU: 147.268, 0.00292044/step Wall: 147.268, 0.00292044/step, 0.000454291 hours remaining, 207.230469 MB of memory in use. ENERGY: 49240 453.9073 1348.7177 1827.2835 68.4243 -251828.4790 28939.2534 89.4670 0.0000 15668.4079 -203433.0179 136.8361 -219101.4257 -203385.5380 137.2475 -86.4946 -46.4892 530311.6688 24.1433 24.1690 PRESSURE: 49280 -73.3718 105.007 52.7528 160.669 -40.6404 -35.9108 139.595 119.128 126.915 GPRESSURE: 49280 -58.4457 94.2694 14.5711 177.355 22.1604 -84.9676 88.498 138.372 186.094 PRESSAVG: 49280 -107.273 0.509806 -92.8736 35.3192 22.2507 -42.0558 28.1895 54.0023 -49.1533 GPRESSAVG: 49280 -102.929 -3.97374 -96.9301 34.6147 23.8366 -43.2819 29.0608 57.4666 -54.6167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49280 CPU: 147.385, 0.00292881/step Wall: 147.385, 0.00292881/step, 0.00042305 hours remaining, 207.230469 MB of memory in use. ENERGY: 49280 426.3618 1290.7016 1838.6076 66.7709 -251936.8015 29111.8360 81.5405 0.0000 15713.4311 -203407.5520 137.2293 -219120.9831 -203354.7808 137.3290 4.3008 49.9361 530080.5124 -44.7251 -44.5699 PRESSURE: 49320 111.907 -12.8853 -104.545 65.7902 -20.1478 -91.7945 -83.9607 56.6521 -240.548 GPRESSURE: 49320 127.877 45.721 -79.3686 54.6096 7.39995 -72.9526 -19.0213 64.4344 -166.59 PRESSAVG: 49320 -19.3279 102.28 6.37894 176.843 64.2658 -154.612 54.9658 17.6889 -31.4094 GPRESSAVG: 49320 -26.8304 103.158 19.2943 179.669 65.4119 -151.077 42.3266 9.49792 -25.5566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49320 CPU: 147.502, 0.00291074/step Wall: 147.502, 0.00291073/step, 0.000388098 hours remaining, 207.230469 MB of memory in use. ENERGY: 49320 448.6626 1325.0049 1832.2150 66.9175 -251796.9691 28871.2802 80.5458 0.0000 15784.8468 -203387.4961 137.8530 -219172.3430 -203342.7297 137.5939 -49.5962 -10.4378 529775.1762 4.5095 4.3416 PRESSURE: 49360 -86.3458 7.51582 21.0463 61.409 -155.595 -60.6077 45.8519 -6.0962 4.82398 GPRESSURE: 49360 -68.7407 -12.7325 -54.266 75.1674 -80.6325 -43.0051 66.9985 -13.1475 39.606 PRESSAVG: 49360 14.2193 30.4166 -81.3064 98.8447 48.762 -72.4854 -60.043 25.7568 15.2023 GPRESSAVG: 49360 18.063 29.2075 -91.7637 94.3447 49.1926 -75.7465 -44.9845 32.5607 10.8382 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49360 CPU: 147.618, 0.00290972/step Wall: 147.618, 0.00290972/step, 0.000355633 hours remaining, 207.230469 MB of memory in use. ENERGY: 49360 435.0399 1331.1388 1814.4991 67.6820 -251872.4134 28961.6777 88.8343 0.0000 15803.3980 -203370.1436 138.0150 -219173.5416 -203323.0925 137.9692 -79.0389 -36.5891 529931.2323 26.0612 26.0313 PRESSURE: 49400 -193.433 38.6739 -84.4648 49.1267 -75.4535 -1.78034 -9.30529 -18.8535 12.1514 GPRESSURE: 49400 -146.264 48.1815 -54.8975 74.8579 -49.4666 66.8098 -9.46003 -69.3742 62.8485 PRESSAVG: 49400 -59.0876 -12.6399 -82.3812 18.7037 -20.0527 -26.5056 -41.687 -5.09672 89.8939 GPRESSAVG: 49400 -63.156 -18.4534 -80.4633 22.7068 -20.9282 -20.0332 -44.3961 -15.7091 94.7811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49400 CPU: 147.736, 0.00293969/step Wall: 147.736, 0.00293968/step, 0.000326631 hours remaining, 207.230469 MB of memory in use. ENERGY: 49400 420.7391 1349.8511 1814.9382 67.0553 -251654.0237 28851.2031 90.6811 0.0000 15709.3582 -203350.1977 137.1937 -219059.5558 -203300.4874 137.3169 -85.5784 -44.2942 529865.3739 3.5845 3.5656 PRESSURE: 49440 -224.725 9.62726 59.7383 12.6614 -45.6136 31.5645 69.6703 15.1538 92.4832 GPRESSURE: 49440 -164.221 -28.3154 25.3739 5.60935 4.50569 24.9021 41.759 61.4948 103.636 PRESSAVG: 49440 -137.51 101.431 -33.04 104.972 18.0925 -8.13546 11.3098 -22.1132 98.9104 GPRESSAVG: 49440 -134.737 103.439 -37.3337 108.046 20.72 -15.9129 10.9504 -12.6451 93.0439 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49440 CPU: 147.853, 0.00292621/step Wall: 147.853, 0.00292622/step, 0.000292622 hours remaining, 207.230469 MB of memory in use. ENERGY: 49440 443.2650 1346.2857 1812.6424 67.2100 -251835.3175 28930.0856 91.9564 0.0000 15810.9722 -203332.9003 138.0812 -219143.8725 -203286.7370 137.5896 -59.2853 -18.6931 529728.8994 -6.8358 -6.9911 PRESSURE: 49480 -86.2026 54.836 10.3178 29.3048 26.3529 135.955 -32.5549 109.384 105.7 GPRESSURE: 49480 -23.1309 125.227 39.0258 -32.776 55.5354 91.8672 -122.043 105.682 136.046 PRESSAVG: 49480 -76.6682 89.7886 54.1971 81.5052 -40.8686 41.8691 35.7581 13.5764 169.018 GPRESSAVG: 49480 -76.3547 93.5253 56.1061 74.0461 -40.5797 43.5734 35.355 16.4692 169.528 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49480 CPU: 147.969, 0.00290665/step Wall: 147.969, 0.00290665/step, 0.000258369 hours remaining, 207.230469 MB of memory in use. ENERGY: 49480 434.4846 1328.4411 1832.3440 62.9233 -251790.2305 28913.5387 92.1942 0.0000 15823.7577 -203302.5470 138.1928 -219126.3047 -203254.7489 138.1336 15.2835 56.1501 529689.2092 17.1605 17.5311 PRESSURE: 49520 -283.04 -19.436 97.0715 -73.7933 -250.632 7.98782 39.1301 14.4984 -65.6566 GPRESSURE: 49520 -235.918 -1.64526 73.2156 -127.591 -183.338 17.4571 69.4704 -22.9952 -46.161 PRESSAVG: 49520 -95.1015 71.8156 4.58049 26.3946 10.869 87.5288 -53.6214 81.3214 96.7918 GPRESSAVG: 49520 -100.165 70.0621 5.65151 30.6884 11.0436 82.015 -54.7193 80.0319 102.494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49520 CPU: 148.086, 0.00291339/step Wall: 148.086, 0.00291339/step, 0.000226597 hours remaining, 207.230469 MB of memory in use. ENERGY: 49520 459.4159 1285.9625 1830.4558 62.0984 -251437.3461 28696.3954 89.1018 0.0000 15723.4764 -203290.4399 137.3170 -219013.9164 -203241.0776 137.7908 -199.7763 -155.1390 529537.3724 4.1864 4.4577 PRESSURE: 49560 -59.5913 161.361 -100.673 88.2393 -31.859 29.4092 -167.644 63.934 -158.1 GPRESSURE: 49560 1.60795 111.58 -152.134 62.0363 -20.9946 38.1641 -155.297 75.7271 -106.417 PRESSAVG: 49560 -39.85 24.3309 -39.5363 -35.9022 58.9535 38.9808 -96.9619 54.4898 14.951 GPRESSAVG: 49560 -34.656 28.4407 -34.5754 -43.9133 52.9095 44.3249 -96.6461 56.4261 16.4628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49560 CPU: 148.202, 0.00291408/step Wall: 148.202, 0.00291408/step, 0.000194272 hours remaining, 207.230469 MB of memory in use. ENERGY: 49560 439.2708 1279.3169 1835.3861 68.6805 -251648.7067 28905.2855 84.8244 0.0000 15759.8161 -203276.1262 137.6344 -219035.9423 -203223.3137 137.8664 -83.1835 -41.9344 529416.0093 11.3515 11.5721 PRESSURE: 49600 95.9813 -65.3241 98.6656 -94.9787 -153.113 -15.4514 19.9839 15.478 -247.489 GPRESSURE: 49600 135.646 -79.2471 81.6732 -45.9222 -78.3335 -74.8811 40.8466 -25.4619 -240.728 PRESSAVG: 49600 17.8456 89.3219 85.935 35.0944 38.0555 61.9942 12.5806 105.692 -38.483 GPRESSAVG: 49600 19.4341 84.3787 82.5693 43.2057 40.4492 63.1758 9.03956 103.81 -40.6226 TIMING: 49600 CPU: 148.318, 0.00290432/step Wall: 148.318, 0.00290432/step, 0.000161351 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49600 443.3099 1311.1493 1839.0822 69.6430 -251610.2521 28811.5974 89.3662 0.0000 15796.9787 -203249.1253 137.9589 -219046.1041 -203201.5243 138.2416 -101.5403 -61.1386 529456.9961 5.8060 6.4202 PRESSURE: 49640 -13.1504 106.377 47.2772 121.205 62.5524 8.74962 11.5437 89.1288 -32.4309 GPRESSURE: 49640 34.4469 98.4345 88.5394 108.498 109.617 -23.8576 24.007 108.235 -6.24977 PRESSAVG: 49640 -9.29789 -13.8736 83.8205 -15.2623 40.9595 -34.9621 17.2936 17.1845 -15.7165 GPRESSAVG: 49640 -14.2034 -13.2969 81.9487 -16.3053 39.6345 -36.1895 18.8648 19.523 -9.38998 TIMING: 49640 CPU: 148.436, 0.00293999/step Wall: 148.436, 0.00293999/step, 0.000130666 hours remaining, 207.230469 MB of memory in use. ENERGY: 49640 436.6379 1310.5116 1822.7344 63.7289 -251750.9154 29016.4063 90.5794 0.0000 15779.0963 -203231.2206 137.8028 -219010.3169 -203181.5025 137.8862 5.6570 45.9379 529467.2982 5.3150 5.3470 PRESSURE: 49680 2.52513 79.5733 -143.597 126.013 -101.237 93.2935 -138.711 138.763 94.405 GPRESSURE: 49680 40.5198 88.8468 -64.3676 133.547 -52.365 76.0775 -101.567 144.78 119.783 PRESSAVG: 49680 -2.4373 83.4872 -13.6536 114.921 -52.097 -24.5841 -15.7866 35.9501 67.2266 GPRESSAVG: 49680 1.19786 85.7304 -8.98397 113.356 -51.0752 -21.1072 -16.7417 36.106 62.847 TIMING: 49680 CPU: 148.551, 0.00288391/step Wall: 148.551, 0.00288391/step, 9.61305e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 49680 442.3088 1307.4537 1828.9133 72.5673 -251776.7993 28930.6731 92.7838 0.0000 15891.7850 -203210.3143 138.7869 -219102.0993 -203158.6855 138.5914 -1.4355 35.9792 529293.6751 4.2308 4.3232 PRESSURE: 49720 -78.1505 -16.7197 -50.7443 53.1484 -253.74 -53.4398 -17.6661 -41.0183 -164.763 GPRESSURE: 49720 -31.289 -74.1554 -0.00207881 57.6194 -228.799 -21.0317 -78.2538 -33.1174 -115.067 PRESSAVG: 49720 -22.5163 23.4196 16.7199 84.8094 -63.6782 14.6468 39.467 40.9928 54.3699 GPRESSAVG: 49720 -21.3627 19.2486 13.979 90.7406 -63.795 5.41901 39.978 42.2573 53.7294 TIMING: 49720 CPU: 148.667, 0.00289878/step Wall: 148.667, 0.00289878/step, 6.44173e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 49720 456.2062 1295.8807 1828.6177 68.7430 -251482.3539 28658.5883 90.7740 0.0000 15858.8450 -203224.6991 138.4992 -219083.5442 -203174.4267 138.1751 -165.5512 -125.0518 529716.0310 -10.6082 -10.4761 PRESSURE: 49760 -40.2418 103.442 104.814 147.153 -51.9666 164.925 43.4092 135.022 27.8118 GPRESSURE: 49760 17.7863 103.456 89.8317 135.874 26.6084 175.963 120.522 125.129 13.6776 PRESSAVG: 49760 39.9983 19.7556 6.93531 81.1705 2.59462 70.0553 -10.6871 54.5097 7.76914 GPRESSAVG: 49760 34.8348 17.774 9.82226 73.5263 4.80772 77.8826 -12.7519 49.6125 10.8263 TIMING: 49760 CPU: 148.782, 0.00288087/step Wall: 148.782, 0.00288087/step, 3.20097e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 49760 439.1242 1288.3170 1834.8992 63.8372 -251706.8159 28888.1771 90.2759 0.0000 15894.4249 -203207.7605 138.8100 -219102.1854 -203156.5438 138.4080 -21.4655 19.3574 529189.4188 16.7874 16.8229 PRESSURE: 49800 -112.628 85.4212 12.6345 95.4829 -97.6114 220.452 -136.617 141.825 46.8049 GPRESSURE: 49800 -91.2157 89.818 -52.2163 161.054 -52.2351 290.124 -142.619 154.197 92.8965 PRESSAVG: 49800 -48.9089 52.8847 13.3607 78.2378 -19.461 186.095 -91.3324 137.423 47.3167 GPRESSAVG: 49800 -41.3207 52.2943 10.7354 85.0076 -21.3465 181.432 -84.9366 138.403 40.4132 TIMING: 49800 CPU: 148.898, 0.00287993/step Wall: 148.898, 0.00287993/step, 0 hours remaining, 207.230469 MB of memory in use. ENERGY: 49800 448.3814 1308.9042 1850.2205 67.6063 -251735.7343 28953.8029 92.5394 0.0000 15785.1675 -203229.1120 137.8558 -219014.2796 -203180.3502 138.1728 -54.4780 -16.8515 529158.4789 -7.0177 -7.4180 TCL: Setting parameter langevintemp to 142 TCL: Setting parameter langevinpistontemp to 142 TCL: Running for 600 steps PRESSURE: 49800 -116.649 82.2252 11.5508 92.2871 -99.8044 223.476 -137.7 144.848 48.2402 GPRESSURE: 49800 -90.9285 89.5072 -52.2701 160.744 -53.0816 290.243 -142.672 154.316 93.2089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 49800 448.3814 1308.9042 1850.2205 67.6063 -251735.7344 28953.8029 92.5394 0.0000 15784.6897 -203229.5899 137.8516 -219014.2796 -203180.0834 137.8516 -56.0710 -16.9337 529158.4789 -56.0710 -16.9337 PRESSURE: 49840 122.755 54.2755 159.426 12.5111 54.024 128.674 45.8992 63.0535 111.341 GPRESSURE: 49840 151.961 87.6683 153.282 -38.7146 105.797 101.862 78.3957 106.038 149.768 PRESSAVG: 49840 -76.5551 5.56592 125.78 -18.0652 10.0303 195.734 -22.0121 110.739 48.0725 GPRESSAVG: 49840 -80.3537 7.37964 122.893 -18.813 9.97878 193.838 -23.2768 114.324 52.5962 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49840 CPU: 149.02, 0.00288688/step Wall: 149.02, 0.00288688/step, 0.00044907 hours remaining, 207.230469 MB of memory in use. ENERGY: 49840 420.0465 1296.1904 1846.4457 73.5466 -251802.4538 29010.2464 87.5606 0.0000 15827.1613 -203241.2562 138.2225 -219068.4175 -203192.7480 137.9649 96.0399 135.8424 529279.6761 -6.1508 -5.9262 PRESSURE: 49880 -35.9903 62.8758 25.2523 -2.9113 166.412 41.9568 -45.4727 -43.5597 -152.684 GPRESSURE: 49880 -17.6077 44.5579 84.0529 49.7224 210.777 28.8796 -36.6965 -6.5638 -98.9666 PRESSAVG: 49880 -1.66456 150.058 43.1341 95.378 36.8223 170.213 -46.3062 93.897 6.69862 GPRESSAVG: 49880 -5.13504 153.38 49.8943 97.9311 34.0386 173.862 -46.5539 88.2718 13.0839 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49880 CPU: 149.137, 0.00292496/step Wall: 149.137, 0.00292496/step, 0.000422494 hours remaining, 207.230469 MB of memory in use. ENERGY: 49880 436.0773 1314.1394 1831.1759 60.5410 -251532.0256 28873.9622 84.1769 0.0000 15765.5940 -203166.3588 137.6849 -218931.9529 -203117.4000 137.9929 -7.4207 31.4010 529734.4898 13.9521 13.9958 PRESSURE: 49920 -254.754 216.814 -80.656 176.948 -152.376 157.708 -36.6083 133.972 -68.7244 GPRESSURE: 49920 -188.989 146.575 -86.6601 260.166 -113.503 168.607 -43.4206 130.56 -52.1946 PRESSAVG: 49920 -87.2875 130.992 22.6485 78.1542 89.1274 85.9979 17.4228 27.2572 -33.8919 GPRESSAVG: 49920 -84.9957 127.842 24.8571 75.2152 93.181 84.0952 14.1456 30.3631 -39.8789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49920 CPU: 149.253, 0.00289547/step Wall: 149.253, 0.00289547/step, 0.000386063 hours remaining, 207.230469 MB of memory in use. ENERGY: 49920 450.0875 1315.4855 1822.3555 60.0923 -251412.6790 28744.1149 86.4536 0.0000 15783.2589 -203150.8309 137.8391 -218934.0898 -203101.2074 138.6247 -158.6180 -118.2287 530020.2358 -10.6840 -10.5645 PRESSURE: 49960 -248.186 -20.3055 -160.174 7.35812 -260.604 -61.9895 -65.5073 -57.4712 -208.184 GPRESSURE: 49960 -191.7 19.5869 -235.75 19.3761 -186.535 -105.692 3.31104 -62.4949 -218.968 PRESSAVG: 49960 -46.3324 -22.8009 -109.378 -33.5574 -25.0252 21.4391 -26.1454 21.9424 36.9601 GPRESSAVG: 49960 -44.9742 -23.114 -113.82 -36.401 -27.4344 24.8031 -20.8726 15.9884 38.1305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49960 CPU: 149.369, 0.00291223/step Wall: 149.369, 0.00291222/step, 0.000355939 hours remaining, 207.230469 MB of memory in use. ENERGY: 49960 439.8584 1313.9901 1826.9124 67.1660 -251373.9079 28710.1648 94.8478 0.0000 15788.8202 -203132.1481 137.8877 -218920.9683 -203081.5979 138.1549 -238.9915 -199.0676 530004.4389 -11.4658 -11.4260 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50000 -46.7525 -128.237 -56.5062 -55.3293 121.489 58.4314 15.1024 32.5836 -256.502 GPRESSURE: 50000 -1.57958 -146.35 -35.1438 -22.6241 184.676 56.2703 28.2818 53.6581 -234.75 PRESSAVG: 50000 -109.64 46.1532 -78.53 105.037 98.3169 -40.1445 10.726 -44.8705 22.736 GPRESSAVG: 50000 -105.585 48.9572 -75.6075 108.464 100.323 -34.8988 9.11594 -45.3028 16.0386 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50000 CPU: 149.668, 0.00747468/step Wall: 149.668, 0.00747468/step, 0.00083052 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 454.6577 1305.2951 1829.7822 56.7362 -251853.1140 29047.4530 86.9600 0.0000 15900.6960 -203171.5338 138.8647 -219072.2298 -203119.6117 138.3131 -60.5885 -17.2179 529107.1157 3.8042 3.5922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 PRESSURE: 50040 -283.612 114.717 -2.45323 181.213 -32.184 32.2464 59.0163 -12.963 -83.996 GPRESSURE: 50040 -235.619 117.3 -42.6982 142.404 26.804 -2.26167 21.1095 -55.2369 -62.1239 PRESSAVG: 50040 -78.4904 -7.26853 -33.7435 60.8637 150.179 129.769 23.2119 100.162 -26.2227 GPRESSAVG: 50040 -82.0071 -4.382 -33.787 54.6871 148.905 122.65 22.2628 104.466 -20.9989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50040 CPU: 149.849, 0.00453201/step Wall: 149.849, 0.00453201/step, 0.000453201 hours remaining, 207.230469 MB of memory in use. ENERGY: 50040 449.0707 1308.9110 1845.3100 68.0594 -251700.1031 28896.3678 86.9170 0.0000 15861.9340 -203183.5332 138.5262 -219045.4672 -203135.0171 138.6322 -133.2639 -90.3131 529325.2825 15.1553 15.2995 PRESSURE: 50080 -175.088 -47.8555 -79.9165 -46.9726 -241.624 41.169 7.41962 5.46268 33.5897 GPRESSURE: 50080 -165.427 -51.8324 -73.1351 -79.9903 -183.825 29.9667 32.9651 -6.80014 83.8939 PRESSAVG: 50080 -73.7036 -32.3375 -25.8038 4.5339 63.6241 -14.1234 64.4862 -60.8676 19.9207 GPRESSAVG: 50080 -75.9747 -36.8503 -24.0916 9.01512 65.0271 -18.5668 67.4118 -59.3183 20.9449 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50080 CPU: 149.966, 0.00290611/step Wall: 149.966, 0.00290612/step, 0.000258321 hours remaining, 207.230469 MB of memory in use. ENERGY: 50080 418.8471 1359.6625 1833.1588 67.6359 -251428.3778 28610.0951 93.1154 0.0000 15880.4670 -203165.3960 138.6881 -219045.8630 -203116.9741 138.6843 -127.7077 -88.4528 529525.7110 3.2804 3.3324 PRESSURE: 50120 -123.787 102.496 -13.2877 75.4754 -16.1966 2.61348 10.5535 -34.3563 -82.685 GPRESSURE: 50120 -65.5955 127.806 -10.9103 80.8734 19.4712 -43.2856 8.17677 -12.5782 -51.1167 PRESSAVG: 50120 -42.5736 15.0946 -105.993 -0.755365 -1.6302 58.2947 -48.6435 23.7267 47.83 GPRESSAVG: 50120 -42.6253 15.3788 -112.717 -2.73575 -2.1506 72.4547 -45.3754 18.6894 47.4615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50120 CPU: 150.08, 0.0028718/step Wall: 150.08, 0.0028718/step, 0.000223362 hours remaining, 207.230469 MB of memory in use. ENERGY: 50120 437.2289 1320.0991 1849.1888 64.7267 -251705.6397 28886.9298 92.1183 0.0000 15896.5369 -203158.8111 138.8284 -219055.3481 -203110.4555 138.5042 -74.2230 -32.4137 529234.3766 1.2087 0.8952 PRESSURE: 50160 39.1719 -17.9589 -18.0212 -58.7412 297.893 124.427 -33.8633 97.9719 185.657 GPRESSURE: 50160 60.0862 -32.6324 -64.1891 -45.2781 353.433 108.653 -25.2117 180.038 237.115 PRESSAVG: 50160 -127.442 24.9951 -13.1103 -5.77118 10.4907 38.6771 -20.9869 19.4627 62.4376 GPRESSAVG: 50160 -127.739 27.8673 -8.35611 -2.61154 11.1558 30.3202 -24.9656 32.3187 61.2275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50160 CPU: 150.196, 0.00288385/step Wall: 150.196, 0.00288385/step, 0.000192257 hours remaining, 207.230469 MB of memory in use. ENERGY: 50160 456.8324 1296.0754 1819.4284 66.5692 -251974.9947 29229.9259 89.0472 0.0000 15881.3914 -203135.7247 138.6961 -219017.1161 -203085.6695 138.3274 174.2408 216.8783 528706.2936 -18.1713 -18.4520 PRESSURE: 50200 -117.211 2.54305 15.7404 9.04398 12.3101 -11.1536 -56.1372 -39.5308 -28.404 GPRESSURE: 50200 -50.2705 9.79702 29.6406 16.9832 26.2782 -65.6363 -64.9182 -29.3296 2.38928 PRESSAVG: 50200 -79.0244 26.7638 62.1328 0.283426 20.643 69.9374 21.1157 34.6814 101.231 GPRESSAVG: 50200 -80.1241 18.5138 63.5718 1.98516 20.379 64.1615 17.6006 25.5746 102.22 TIMING: 50200 CPU: 150.31, 0.0028658/step Wall: 150.31, 0.0028658/step, 0.000159211 hours remaining, 207.230469 MB of memory in use. ENERGY: 50200 476.7502 1335.4025 1816.6049 63.2145 -251617.7655 28839.7254 91.4832 0.0000 15891.8584 -203102.7263 138.7876 -218994.5847 -203054.2840 138.8249 -44.4351 -7.2010 529151.6696 14.2830 14.1582 PRESSURE: 50240 -257.946 -39.1126 77.0901 -9.45267 -151.092 227.263 5.45895 127.632 -111.567 GPRESSURE: 50240 -206.023 -106.57 50.6721 32.883 -99.1631 247.522 63.8176 124.326 -90.6203 PRESSAVG: 50240 -66.9377 -41.2459 126.163 -17.9349 54.5831 18.0877 46.1683 -37.2983 28.9169 GPRESSAVG: 50240 -62.163 -34.6385 127.207 -25.7331 50.3973 25.072 43.0696 -35.4758 29.339 TIMING: 50240 CPU: 150.425, 0.00285942/step Wall: 150.425, 0.00285942/step, 0.000127085 hours remaining, 207.230469 MB of memory in use. ENERGY: 50240 442.7897 1304.5519 1828.5772 65.2191 -251405.2521 28716.7888 85.9672 0.0000 15880.1429 -203081.2152 138.6852 -218961.3581 -203033.6523 138.6133 -173.5349 -131.9356 529338.2656 5.5208 5.8578 PRESSURE: 50280 -50.9024 15.6886 -70.8381 74.1599 47.8405 -75.9054 -119.319 -154.763 -149.404 GPRESSURE: 50280 -15.0989 32.4762 -71.0658 112.856 75.6411 -55.6537 -139.013 -196.445 -96.7983 PRESSAVG: 50280 -44.5491 -1.5567 137.099 46.6933 15.176 103.285 72.1996 -1.50322 37.6145 GPRESSAVG: 50280 -48.5886 -5.14096 137.136 51.868 19.969 100.88 74.9499 0.115243 36.7696 TIMING: 50280 CPU: 150.539, 0.00285807/step Wall: 150.539, 0.00285807/step, 9.5269e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 50280 442.3181 1316.5932 1816.4196 59.1067 -251466.6721 28794.2578 82.9860 0.0000 15930.1298 -203024.8610 139.1218 -218954.9908 -202973.6906 138.8359 -50.8219 -12.0854 529618.5047 2.7471 2.7167 PRESSURE: 50320 -66.8443 24.273 85.8467 80.0707 -110.627 -39.4507 131.107 -18.3163 -169.547 GPRESSURE: 50320 -59.6705 -10.3736 12.4711 51.1505 -17.4313 -72.4828 158.842 -8.43055 -148.069 PRESSAVG: 50320 -28.2503 22.5637 -10.3235 78.4037 30.8735 -49.2935 -10.4135 -70.4587 -48.5774 GPRESSAVG: 50320 -26.553 26.0191 -17.2314 77.7708 27.9243 -43.7355 -6.097 -74.8952 -46.7453 TIMING: 50320 CPU: 150.654, 0.00286156/step Wall: 150.654, 0.00286156/step, 6.35902e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 50320 437.7427 1329.4286 1830.9054 68.7502 -251487.2083 28783.2836 86.8844 0.0000 15939.3295 -203010.8839 139.2021 -218950.2134 -202963.3066 139.3521 -115.6726 -75.0570 529552.4933 -15.3181 -15.1247 PRESSURE: 50360 -6.23157 96.9214 -10.3385 129.097 -4.93336 -13.5853 24.8883 35.6831 319.769 GPRESSURE: 50360 34.9312 141.519 -13.8886 109.355 52.4526 38.3645 4.78193 -22.2308 339.771 PRESSAVG: 50360 -33.2054 -68.2041 22.7321 -19.6952 -65.3684 -87.3546 70.7688 -51.2663 87.301 GPRESSAVG: 50360 -38.0739 -69.2362 18.9341 -19.1893 -58.3912 -89.5789 66.0538 -49.2282 85.6181 TIMING: 50360 CPU: 150.77, 0.00289879/step Wall: 150.77, 0.00289879/step, 3.22088e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 50360 435.7982 1312.3059 1833.7896 65.6476 -251602.0909 28965.8701 87.2976 0.0000 15910.8581 -202990.5237 138.9535 -218901.3818 -202938.8674 139.4267 102.8679 142.3850 529076.9704 -3.7576 -3.6157 PRESSURE: 50400 -217.246 -2.38868 0.450096 49.5139 84.3819 -123.82 -4.71559 -52.6841 288.702 GPRESSURE: 50400 -145.708 -42.4759 7.95064 7.08896 58.0559 -139.095 -53.4037 -85.8571 366.051 PRESSAVG: 50400 -69.4352 58.4878 -56.9712 100.73 36.5934 -73.4429 -38.9087 -10.3357 59.8666 GPRESSAVG: 50400 -65.2451 55.7577 -51.2271 103.965 31.7382 -71.3662 -39.9649 -20.3141 60.5703 TIMING: 50400 CPU: 150.884, 0.0028633/step Wall: 150.884, 0.0028633/step, 0 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50400 447.7709 1323.0664 1826.3392 72.6650 -251653.1547 28956.7729 90.2869 0.0000 15982.9868 -202953.2666 139.5834 -218936.2534 -202902.5017 139.1784 51.9458 92.7999 529438.7537 9.0083 9.0211 TCL: Setting parameter langevintemp to 143 TCL: Setting parameter langevinpistontemp to 143 TCL: Running for 600 steps PRESSURE: 50400 -214.916 -4.26074 0.475932 47.6418 84.3489 -123.045 -4.68947 -51.9089 291.373 GPRESSURE: 50400 -145.714 -42.3826 7.79055 7.18226 57.7722 -138.938 -53.5635 -85.6995 366.439 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 447.7709 1323.0664 1826.3392 72.6650 -251653.1548 28956.7728 90.2869 0.0000 15982.5043 -202953.7493 139.5792 -218936.2535 -202903.1427 139.5792 53.6019 92.8324 529438.7537 53.6019 92.8324 PRESSURE: 50440 -297.489 162.988 -83.9547 190.761 -87.2529 -48.208 -110.573 -52.8851 -96.8706 GPRESSURE: 50440 -227.402 186.465 -56.158 178.301 -39.4278 -70.1245 -87.0958 -29.4594 -88.362 PRESSAVG: 50440 -202.66 10.6741 -6.1796 50.789 10.2282 -3.71948 -31.1885 34.5097 217.592 GPRESSAVG: 50440 -200.821 17.5756 -2.08326 38.7351 9.11598 -8.27979 -25.9841 40.0592 217.701 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50440 CPU: 151.005, 0.0028636/step Wall: 151.005, 0.0028636/step, 0.00044545 hours remaining, 207.230469 MB of memory in use. ENERGY: 50440 445.7179 1318.2087 1843.5567 71.8904 -251459.1883 28759.6243 96.3793 0.0000 15987.7115 -202936.0995 139.6247 -218923.8110 -202885.2463 140.0154 -160.5374 -118.3971 530084.6116 8.3868 8.6656 PRESSURE: 50480 -32.5322 -78.2273 -0.818772 -93.4083 -104.05 118.38 -82.0957 142.504 0.590174 GPRESSURE: 50480 23.4163 -74.5761 -37.0076 -145.708 -57.7986 184.233 -79.2114 167.725 13.2476 PRESSAVG: 50480 -57.7264 66.4198 -10.8234 69.6343 30.2997 -4.00453 -63.7841 8.55057 58.4978 GPRESSAVG: 50480 -58.7042 61.5585 -11.3347 72.8981 28.5069 -4.8199 -67.4688 10.8602 60.8968 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50480 CPU: 151.12, 0.00287458/step Wall: 151.12, 0.00287458/step, 0.000415218 hours remaining, 207.230469 MB of memory in use. ENERGY: 50480 443.4118 1308.5635 1835.8972 66.7326 -251465.9596 28834.4802 91.8538 0.0000 15930.7187 -202954.3018 139.1269 -218885.0205 -202902.7338 139.6773 -45.3307 -7.0449 529846.1068 10.3570 10.2332 PRESSURE: 50520 -9.73653 -76.7455 -45.4292 -44.1301 112.324 -29.6147 -126.189 -20.117 175.726 GPRESSURE: 50520 79.4375 -43.4752 27.9037 -71.0362 162.032 3.01845 -132.61 -24.0689 167.711 PRESSAVG: 50520 -103.317 61.6229 11.3129 70.9485 -3.44092 -7.91488 -64.6554 10.6101 27.2179 GPRESSAVG: 50520 -104.568 63.391 11.8746 77.1522 0.567758 -6.08285 -65.8318 12.3864 24.6932 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50520 CPU: 151.237, 0.00291789/step Wall: 151.237, 0.00291789/step, 0.000389052 hours remaining, 207.230469 MB of memory in use. ENERGY: 50520 430.1047 1333.7518 1829.8598 66.4061 -251981.4915 29209.1965 84.6542 0.0000 16060.7164 -202966.8020 140.2622 -219027.5184 -202915.4993 139.4862 92.7709 136.3934 529118.4421 -26.5133 -26.4356 PRESSURE: 50560 -233.901 50.3297 140.842 102.297 99.282 18.7952 33.1753 19.9808 135.644 GPRESSURE: 50560 -163.223 27.8267 185.314 116.712 104.764 -48.6489 11.4002 53.0718 171.416 PRESSAVG: 50560 -100.312 -7.65877 104.81 30.4791 59.0568 29.066 10.116 39.6163 3.9199 GPRESSAVG: 50560 -99.8188 -14.7248 104.373 34.5405 59.3111 25.1205 13.3017 42.2229 3.58265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50560 CPU: 151.352, 0.0028688/step Wall: 151.352, 0.0028688/step, 0.000350631 hours remaining, 207.230469 MB of memory in use. ENERGY: 50560 424.4051 1326.1925 1828.7407 77.0544 -251642.4202 28948.6706 86.4269 0.0000 15986.4761 -202964.4539 139.6139 -218950.9300 -202913.4059 139.6248 0.3417 37.6522 529628.2584 -12.4453 -12.3084 PRESSURE: 50600 52.7232 2.6535 100.444 75.9796 -244.96 -77.7997 18.8881 -81.3957 -166.829 GPRESSURE: 50600 80.5981 -7.71468 100.197 74.0651 -228.584 -122.453 12.4325 -31.4334 -94.6644 PRESSAVG: 50600 -49.0086 7.57503 183.333 72.6935 7.08882 -3.54576 71.3798 -5.27182 119.215 GPRESSAVG: 50600 -50.26 16.9017 177.972 66.473 5.82528 2.0625 76.5096 -12.6925 121.679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50600 CPU: 151.467, 0.00289508/step Wall: 151.467, 0.00289508/step, 0.000321675 hours remaining, 207.230469 MB of memory in use. ENERGY: 50600 435.7447 1368.6296 1821.9386 69.0810 -251300.2611 28691.6270 96.4883 0.0000 15912.0754 -202904.6766 138.9641 -218816.7520 -202854.6315 139.1556 -119.6884 -80.8834 529753.4968 25.7650 25.7482 PRESSURE: 50640 -352.11 -119.57 13.3568 -48.3456 40.0133 77.239 17.0924 53.764 37.9653 GPRESSURE: 50640 -323.621 -142.688 -33.7148 -30.509 81.3339 75.8785 27.9119 40.6241 74.0039 PRESSAVG: 50640 -108.845 -52.1524 38.7163 25.5538 -3.66948 -26.4872 0.688963 -31.1473 142.823 GPRESSAVG: 50640 -110.512 -49.5306 39.7411 21.0021 -0.0668105 -27.6858 -4.42791 -26.3433 141.051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50640 CPU: 151.584, 0.00290346/step Wall: 151.584, 0.00290346/step, 0.000290346 hours remaining, 207.230469 MB of memory in use. ENERGY: 50640 449.2153 1323.1033 1830.9663 64.1675 -251421.1540 28764.8002 94.0560 0.0000 16019.7136 -202875.1317 139.9041 -218894.8453 -202821.8264 139.4373 -91.3771 -56.0944 529035.0603 10.1029 10.1575 PRESSURE: 50680 -132.633 162.471 -7.67142 215.309 3.90399 -15.2981 11.8505 -62.8529 -41.7956 GPRESSURE: 50680 -90.6179 97.7903 -43.4656 262.813 28.9425 -31.9312 12.8539 -64.3151 12.399 PRESSAVG: 50680 -92.0421 42.0999 33.0878 105.751 19.6992 43.6019 50.4997 0.0801068 7.87879 GPRESSAVG: 50680 -91.0238 40.7158 38.865 110.204 16.4467 39.1458 49.2255 4.43237 10.2905 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50680 CPU: 151.699, 0.00288592/step Wall: 151.699, 0.00288592/step, 0.000256526 hours remaining, 207.230469 MB of memory in use. ENERGY: 50680 448.8863 1331.3381 1832.6171 63.9584 -251506.4514 28816.9796 85.6226 0.0000 16073.7865 -202853.2627 140.3764 -218927.0492 -202800.4139 139.8108 -56.8416 -16.4255 528861.0651 -21.4880 -21.4288 PRESSURE: 50720 15.595 -120.344 -29.7704 -97.0089 125.245 -136.566 -7.16412 -61.9591 -66.6831 GPRESSURE: 50720 80.8421 -59.3724 -21.5535 -184.495 172.387 -180.728 -5.30573 -25.6341 -59.3997 PRESSAVG: 50720 -34.6822 55.9842 10.1949 92.7886 73.5196 -77.9591 32.7766 -54.9352 22.1296 GPRESSAVG: 50720 -34.4121 52.9583 11.5396 91.4492 75.077 -71.9523 33.1119 -57.3095 19.0697 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50720 CPU: 151.815, 0.00289439/step Wall: 151.815, 0.00289439/step, 0.000225119 hours remaining, 207.230469 MB of memory in use. ENERGY: 50720 444.6192 1337.0354 1818.3178 58.4910 -251579.1305 28920.6298 86.1631 0.0000 16043.8159 -202870.0584 140.1146 -218913.8743 -202817.2933 139.9952 24.7190 64.6097 529099.8803 20.3223 19.9115 PRESSURE: 50760 -141.15 21.7158 -64.2834 13.1068 151.809 -203.402 -37.4726 -81.4551 93.1943 GPRESSURE: 50760 -127.81 32.4261 21.5936 -14.8015 165.146 -197.39 -28.0264 -92.1304 189.477 PRESSAVG: 50760 -37.5187 62.9699 -52.8135 68.1205 12.8182 -199.024 -30.3769 -103.83 -46.1073 GPRESSAVG: 50760 -35.2842 61.2499 -48.6077 70.4535 10.2952 -202.198 -31.2555 -109.487 -46.459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50760 CPU: 151.93, 0.00288322/step Wall: 151.93, 0.00288322/step, 0.000192215 hours remaining, 207.230469 MB of memory in use. ENERGY: 50760 446.2514 1340.2970 1842.9331 63.5684 -251683.1372 28996.2240 89.4308 0.0000 16046.7767 -202857.6558 140.1405 -218904.4325 -202806.9580 140.0898 34.6178 75.6045 528796.1241 -23.6026 -23.8160 PRESSURE: 50800 42.3431 165.58 -46.5782 125.733 -231.028 -195.564 -25.9331 -78.2889 19.9949 GPRESSURE: 50800 77.3334 173.568 -9.56905 113.506 -167.19 -168.189 -81.2934 -118.328 34.6065 PRESSAVG: 50800 -100.183 59.7945 -56.8113 37.6537 121.948 -176.269 -37.8672 -47.5815 14.523 GPRESSAVG: 50800 -103.596 61.1003 -60.4572 39.3549 120.018 -177.774 -43.2725 -45.9338 20.0613 TIMING: 50800 CPU: 152.045, 0.00288127/step Wall: 152.045, 0.00288127/step, 0.00016007 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50800 457.7920 1343.7700 1830.1356 66.4779 -251455.3562 28789.6333 94.1037 0.0000 16027.0499 -202846.3938 139.9682 -218873.4437 -202795.1413 139.7810 -56.2299 -18.4166 528883.8560 12.0961 12.1608 PRESSURE: 50840 -68.519 -0.279349 -33.0521 -46.9575 22.9044 -128.349 11.6328 -88.081 52.7288 GPRESSURE: 50840 -1.13423 -2.4868 -33.4094 -35.7368 23.207 -156.424 29.1796 -9.94793 106.19 PRESSAVG: 50840 -51.9148 59.0006 17.0925 15.9918 -36.3462 -130.316 54.6173 -68.3032 144.053 GPRESSAVG: 50840 -49.121 60.0856 11.4508 12.6593 -35.0043 -129.711 65.1904 -66.5202 139.947 TIMING: 50840 CPU: 152.161, 0.00288267/step Wall: 152.161, 0.00288267/step, 0.000128119 hours remaining, 207.230469 MB of memory in use. ENERGY: 50840 441.9711 1315.4476 1837.1888 64.3805 -251461.0786 28839.4006 91.6049 0.0000 16044.6827 -202826.4024 140.1222 -218871.0852 -202773.0142 139.6702 2.3714 42.7542 528825.1363 18.5974 18.6073 PRESSURE: 50880 10.4254 49.6947 123.508 27.3246 69.0237 27.8013 114.605 63.8119 -26.7609 GPRESSURE: 50880 60.9919 33.2655 177.013 21.1987 73.7342 9.66193 73.9143 88.114 40.2334 PRESSAVG: 50880 -13.2454 65.4036 -60.0743 28.9211 -66.5941 -19.1632 -50.9918 26.8281 71.5073 GPRESSAVG: 50880 -14.1849 68.869 -55.1795 30.1184 -66.744 -18.8499 -66.6663 31.2859 72.4112 TIMING: 50880 CPU: 152.275, 0.00286901/step Wall: 152.275, 0.00286901/step, 9.56336e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 50880 445.9386 1327.7298 1838.3613 63.2244 -251515.8245 28841.8676 93.5344 0.0000 16076.6411 -202828.5273 140.4013 -218905.1684 -202772.0073 140.1057 17.5627 58.3198 528742.6130 -2.7774 -2.8392 PRESSURE: 50920 -32.9038 53.1586 -22.5862 29.4621 -12.288 85.0898 -34.3763 82.4296 197.69 GPRESSURE: 50920 -26.7932 70.7015 -27.6737 56.5328 34.2379 143.949 59.5666 58.5069 278.415 PRESSAVG: 50920 9.60424 31.1362 100.234 8.19838 -54.861 1.74458 86.9239 18.6554 76.5669 GPRESSAVG: 50920 10.8662 26.3508 94.8427 12.3578 -52.5825 7.62719 99.2855 16.1443 74.1494 TIMING: 50920 CPU: 152.391, 0.00288455/step Wall: 152.391, 0.00288455/step, 6.41012e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 50920 455.1939 1328.7048 1827.4040 69.3838 -251506.5029 28863.9342 87.9048 0.0000 16085.0334 -202788.9441 140.4746 -218873.9775 -202733.7578 140.3757 50.8327 95.2866 528926.5885 10.4367 10.8110 PRESSURE: 50960 78.9076 49.358 87.9468 90.6758 104.099 99.8301 134.577 94.8094 238.457 GPRESSURE: 50960 119.818 93.6547 31.3226 16.4116 139.489 183.706 126.083 20.6219 283.626 PRESSAVG: 50960 0.411333 66.1818 -0.703843 77.0786 -39.9545 46.4752 21.5553 39.6338 77.7496 GPRESSAVG: 50960 0.457402 73.3277 2.70616 70.1632 -42.4945 49.4607 18.1084 36.97 80.5603 TIMING: 50960 CPU: 152.508, 0.00291683/step Wall: 152.508, 0.00291683/step, 3.24092e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 50960 461.2998 1321.5933 1815.5368 66.3308 -251556.5995 29032.0697 88.3604 0.0000 16011.2246 -202760.1841 139.8300 -218771.4087 -202710.1822 140.4837 140.4877 180.9778 529200.0886 12.7355 12.8411 PRESSURE: 51000 -150.841 -174.556 -52.3387 -81.6743 -33.438 -81.9896 25.2204 -60.7559 -42.064 GPRESSURE: 51000 -112.076 -159.553 -70.5503 -88.3134 -37.639 -70.5615 85.4881 -118.267 43.0462 PRESSAVG: 51000 -23.9219 -11.1909 20.8317 53.3994 -4.24005 -5.84881 87.8698 -5.00371 36.7876 GPRESSAVG: 51000 -20.6974 -15.6825 17.9443 56.9603 -5.73011 -10.2283 98.1284 -7.28392 36.7303 TIMING: 51000 CPU: 152.624, 0.00290809/step Wall: 152.624, 0.00290809/step, 0 hours remaining, 207.230469 MB of memory in use. ENERGY: 51000 448.9681 1347.3486 1816.3440 66.4346 -251291.2724 28725.3396 92.4671 0.0000 16072.9031 -202721.4672 140.3687 -218794.3703 -202671.0263 140.3089 -75.4477 -35.5561 529423.5700 2.8752 3.4342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 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 TCL: Setting parameter langevintemp to 144 TCL: Setting parameter langevinpistontemp to 144 TCL: Running for 600 steps PRESSURE: 51000 -150.944 -174.049 -53.1106 -81.1666 -35.0207 -81.3843 24.4491 -60.1504 -40.0163 GPRESSURE: 51000 -111.862 -159.137 -70.7192 -87.8975 -38.0473 -70.4976 85.3198 -118.203 43.0792 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 51000 448.9681 1347.3486 1816.3440 66.4346 -251291.2728 28725.3395 92.4671 0.0000 16072.4228 -202721.9479 140.3645 -218794.3707 -202671.5546 140.3645 -75.3269 -35.6101 529423.5700 -75.3269 -35.6101 PRESSURE: 51040 -64.2691 -57.5335 88.15 32.8697 -152.658 87.4949 126.448 118.163 -34.8974 GPRESSURE: 51040 -55.831 -108.236 56.8933 90.0547 -66.6598 66.5484 73.4828 132.417 -15.6897 PRESSAVG: 51040 -33.421 -39.6913 -9.43043 58.6461 -55.6941 36.3245 47.8827 64.0369 136.319 GPRESSAVG: 51040 -37.4553 -43.449 -14.4688 59.6697 -51.9773 36.0188 45.478 65.586 136.859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51040 CPU: 153.072, 0.00284594/step Wall: 153.072, 0.00284594/step, 0.000442702 hours remaining, 207.230469 MB of memory in use. ENERGY: 51040 460.9596 1314.8738 1839.7761 71.7881 -251290.5016 28765.6318 90.6198 0.0000 16062.5160 -202684.3364 140.2779 -218746.8524 -202633.9123 140.7974 -83.9413 -46.0602 529584.1533 15.7345 15.8086 PRESSURE: 51080 -77.6837 48.1307 -129.283 100.997 -22.1441 93.1743 -112.293 175.608 18.2483 GPRESSURE: 51080 7.09939 35.3132 -69.0727 93.6269 1.33445 92.6555 -171.312 181.074 30.438 PRESSAVG: 51080 -123.47 -58.7929 2.50173 19.8813 57.4165 54.6913 24.893 111.479 18.5648 GPRESSAVG: 51080 -121.119 -61.7312 3.676 24.3423 55.5261 56.6463 18.5706 106.051 17.7106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51080 CPU: 153.187, 0.00288253/step Wall: 153.187, 0.00288253/step, 0.000416365 hours remaining, 207.230469 MB of memory in use. ENERGY: 51080 463.5210 1334.2789 1833.2143 71.3146 -251480.4210 28873.1763 87.8975 0.0000 16135.5839 -202681.4346 140.9161 -218817.0184 -202630.9556 140.5224 -27.1932 12.9573 529528.4020 -15.8294 -15.9607 PRESSURE: 51120 130.746 -18.4312 -19.9795 -46.6117 -147.044 -122.758 -55.3044 -74.4218 -299.108 GPRESSURE: 51120 149.225 15.2473 24.4373 -39.7053 -80.9634 -95.7456 -86.9337 -29.9184 -263.543 PRESSAVG: 51120 34.1117 -47.1802 -35.3509 -44.1644 46.3872 18.16 -37.7608 92.4868 -22.9612 GPRESSAVG: 51120 28.5352 -37.3733 -27.1315 -47.102 48.6774 16.5113 -42.9739 103.286 -19.7131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51120 CPU: 153.302, 0.00285787/step Wall: 153.302, 0.00285787/step, 0.000381049 hours remaining, 207.230469 MB of memory in use. ENERGY: 51120 455.9557 1339.5142 1845.0652 64.4336 -251554.8736 28869.2481 94.0800 0.0000 16177.2482 -202709.3288 141.2799 -218886.5770 -202655.4029 140.5062 -105.1352 -65.0936 529395.5919 19.1793 19.1665 PRESSURE: 51160 -160.965 -129.587 34.9248 -157.214 60.6752 35.7171 -11.5532 36.5239 72.2569 GPRESSURE: 51160 -81.1507 -165.332 33.6698 -80.5259 95.8872 49.8247 11.3729 73.5205 74.3216 PRESSAVG: 51160 -58.488 85.5576 78.8539 50.6396 39.6444 -36.7585 29.1796 -9.91512 19.4907 GPRESSAVG: 51160 -55.9995 79.2488 77.1461 48.966 39.8646 -35.147 32.3649 -14.682 16.2727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51160 CPU: 153.417, 0.00289428/step Wall: 153.417, 0.00289428/step, 0.000353745 hours remaining, 207.230469 MB of memory in use. ENERGY: 51160 446.0626 1344.8628 1845.5276 68.4665 -251551.4173 28940.2824 92.3267 0.0000 16098.6841 -202715.2046 140.5938 -218813.8886 -202665.9297 140.7377 -9.3444 29.6860 529208.7242 0.2157 0.0459 PRESSURE: 51200 66.9861 -22.0873 -8.58238 -10.7995 -73.6157 139.941 -38.1531 141.763 -102.288 GPRESSURE: 51200 92.3023 24.6369 -130.068 -40.2155 -12.0968 136.739 109.749 107.643 -69.8269 PRESSAVG: 51200 -4.27022 -24.5264 -30.9019 -27.1524 21.0772 45.7289 -69.8883 38.6297 -53.3514 GPRESSAVG: 51200 -4.39835 -17.6401 -30.2144 -30.1586 24.1998 44.0826 -67.478 31.8328 -56.0871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51200 CPU: 153.533, 0.00288571/step Wall: 153.533, 0.00288571/step, 0.000320634 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51200 452.4050 1343.6425 1823.1428 66.3182 -251525.1303 28954.1598 88.5729 0.0000 16058.2298 -202738.6593 140.2405 -218796.8892 -202690.0723 140.2335 -36.3058 3.4596 529069.3870 -12.1815 -12.0952 PRESSURE: 51240 -89.9119 68.3871 -68.6236 84.5143 -49.6586 4.57201 -62.0207 59.8859 94.2898 GPRESSURE: 51240 -68.1385 113.812 10.5035 172.793 -23.7084 48.607 -91.1227 91.3819 174.418 PRESSAVG: 51240 -73.0437 -14.7329 37.1143 -1.41407 -0.546414 5.05169 27.3143 38.8662 119.994 GPRESSAVG: 51240 -73.9089 -20.8218 31.5967 6.73415 -3.9515 7.89868 28.3686 42.1157 124.503 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51240 CPU: 153.648, 0.00287915/step Wall: 153.648, 0.00287915/step, 0.000287915 hours remaining, 207.230469 MB of memory in use. ENERGY: 51240 443.0655 1366.1362 1838.0950 64.2624 -251625.6250 28999.2501 86.0764 0.0000 16067.2920 -202761.4475 140.3197 -218828.7394 -202709.6128 140.2451 -15.0935 27.5237 528769.8326 15.4681 15.5474 PRESSURE: 51280 -39.2304 -25.3551 -60.5876 -49.7233 -114.538 112.428 -50.1301 113.007 123.338 GPRESSURE: 51280 -39.1368 13.0563 28.2421 -98.2268 -47.6162 116.5 -84.128 52.9463 174.94 PRESSAVG: 51280 23.0031 9.31754 -29.1432 11.6925 -64.5991 25.8902 -18.7915 57.8774 11.6489 GPRESSAVG: 51280 21.9919 13.9802 -27.3663 6.11131 -64.3052 30.2588 -15.6577 59.7059 11.8797 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51280 CPU: 153.764, 0.00289431/step Wall: 153.764, 0.00289431/step, 0.000257272 hours remaining, 207.230469 MB of memory in use. ENERGY: 51280 435.9925 1348.4083 1814.1474 66.2558 -251428.0693 28788.2143 87.7100 0.0000 16151.4537 -202735.8872 141.0547 -218887.3409 -202681.5976 140.4896 -10.1437 29.3957 528721.9659 -9.9824 -10.1445 PRESSURE: 51320 107.226 115.505 66.1044 52.536 -254.353 -54.3614 62.012 -66.95 -97.2866 GPRESSURE: 51320 165.185 182.801 94.9677 46.7637 -167.266 -47.4554 3.73005 -24.2497 -111.65 PRESSAVG: 51320 18.6878 -12.5065 79.5925 -61.3469 -42.2521 52.5219 86.4949 38.2784 38.7169 GPRESSAVG: 51320 17.5982 -16.2285 86.2209 -53.9785 -37.6497 45.7102 75.8535 45.5845 36.1145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51320 CPU: 153.879, 0.00288225/step Wall: 153.879, 0.00288225/step, 0.000224175 hours remaining, 207.230469 MB of memory in use. ENERGY: 51320 440.2714 1336.2484 1824.6446 64.8478 -251313.3474 28744.0857 91.5385 0.0000 16142.3167 -202669.3943 140.9749 -218811.7110 -202614.1067 140.9186 -81.4712 -37.9105 529209.7963 5.0509 5.3543 PRESSURE: 51360 80.7822 139.019 -132.037 89.4119 -40.915 65.3423 -112.916 16.9112 25.1692 GPRESSURE: 51360 149.127 70.0422 -146.51 11.9199 -9.54907 31.2609 -103.221 -11.0459 48.757 PRESSAVG: 51360 11.8901 107.027 -3.07861 40.6246 -48.8626 74.6017 -0.287184 42.773 22.3953 GPRESSAVG: 51360 17.4983 106.683 -3.06422 33.4283 -52.2775 72.7964 4.45466 37.345 19.9944 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51360 CPU: 153.995, 0.00290991/step Wall: 153.995, 0.00290991/step, 0.000193994 hours remaining, 207.230469 MB of memory in use. ENERGY: 51360 445.8394 1321.9060 1825.0318 72.9340 -251404.4758 28897.9139 92.7395 0.0000 16135.9481 -202612.1630 140.9192 -218748.1112 -202556.7005 140.8963 21.6788 62.7782 528876.5054 -4.8591 -4.9283 PRESSURE: 51400 -118.916 61.9421 44.6425 37.5096 97.2912 81.5448 95.5286 -68.8291 196.755 GPRESSURE: 51400 -50.7009 47.011 131.733 65.8238 134.365 142.178 12.1303 -67.3329 221.414 PRESSAVG: 51400 -85.6488 92.5316 -119.697 49.6589 -18.827 66.1417 -80.0965 -25.782 106.436 GPRESSAVG: 51400 -85.7349 87.7555 -119.657 53.9343 -20.4003 69.2405 -78.6641 -25.7546 107.973 TIMING: 51400 CPU: 154.111, 0.00288827/step Wall: 154.111, 0.00288827/step, 0.000160459 hours remaining, 207.230469 MB of memory in use. ENERGY: 51400 459.1007 1330.1118 1832.8663 62.2884 -251329.0263 28890.8955 93.8024 0.0000 16071.2678 -202588.6935 140.3544 -218659.9613 -202536.7614 141.1004 58.3770 101.6925 529102.7992 0.6534 0.6128 PRESSURE: 51440 -35.6556 64.2917 -131.851 79.4716 -8.45788 249.922 -42.2997 81.4357 65.5772 GPRESSURE: 51440 11.0459 111.366 -70.8673 52.4301 -4.81562 253.541 -57.5726 31.3258 126.271 PRESSAVG: 51440 -136.929 18.1823 -75.7375 20.4609 71.5477 146.262 -11.6247 -25.8848 88.1465 GPRESSAVG: 51440 -137.503 20.8607 -75.7181 19.7271 70.3713 131.389 -16.5183 -20.9216 89.7897 TIMING: 51440 CPU: 154.227, 0.00289825/step Wall: 154.227, 0.00289824/step, 0.000128811 hours remaining, 207.230469 MB of memory in use. ENERGY: 51440 460.1531 1343.9025 1844.3155 72.8455 -251274.7540 28690.4186 91.6715 0.0000 16210.6237 -202560.8235 141.5714 -218771.4472 -202510.9453 140.9753 7.1546 44.1672 529197.0236 7.5886 7.5525 PRESSURE: 51480 -219.147 -47.3627 -49.5441 10.3801 -80.5724 -6.70118 37.9605 -131.111 -92.1403 GPRESSURE: 51480 -195.889 43.3791 21.4394 -41.7881 -30.508 50.4921 12.6983 -154.875 -53.3119 PRESSAVG: 51480 -1.66746 -8.07467 -76.1502 31.6558 27.0071 121.036 12.5156 -32.565 5.56443 GPRESSAVG: 51480 -2.18379 3.76416 -82.5049 30.9006 26.0731 129.263 15.5426 -42.8224 6.22285 TIMING: 51480 CPU: 154.342, 0.00288511/step Wall: 154.342, 0.00288511/step, 9.61704e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 51480 453.5768 1330.2467 1833.3899 73.6742 -251147.9267 28650.1620 90.2327 0.0000 16144.9598 -202571.6845 140.9979 -218716.6443 -202519.4062 141.1332 -130.6197 -93.2363 529840.3836 10.3013 10.0374 PRESSURE: 51520 -158.197 -145.081 -136.673 -92.4352 -136.241 -147.894 14.9477 -173.029 -58.2053 GPRESSURE: 51520 -140.654 -115.371 -86.9215 -105.946 -82.2103 -239.809 -23.0426 -98.0834 -9.59306 PRESSAVG: 51520 -97.0079 -73.0174 -106.537 -10.5506 5.43646 17.3809 18.0458 -62.4949 81.7255 GPRESSAVG: 51520 -98.4102 -74.1248 -100.544 -14.3465 6.30352 21.5958 21.1699 -57.6938 82.3734 TIMING: 51520 CPU: 154.457, 0.00285948/step Wall: 154.457, 0.00285948/step, 6.35439e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 51520 476.6241 1348.1390 1829.0500 73.0933 -251319.3639 28692.7022 97.4347 0.0000 16222.1408 -202580.1797 141.6720 -218802.3205 -202527.5197 141.3374 -117.5480 -77.4859 529424.2354 -3.2820 -3.2444 PRESSURE: 51560 -128.558 0.736819 -74.5016 5.99371 -133.533 -105.625 26.8702 -8.88766 -38.7591 GPRESSURE: 51560 -59.7496 -39.2671 -36.6608 7.91579 -139.444 -99.247 60.3864 -11.9889 9.98307 PRESSAVG: 51560 -70.7718 -62.4641 -51.548 -35.0994 35.1329 -117.943 86.039 -59.956 42.9505 GPRESSAVG: 51560 -67.284 -72.0658 -53.5852 -32.1717 33.8317 -121.572 90.8542 -59.4367 39.8196 TIMING: 51560 CPU: 154.571, 0.00286003/step Wall: 154.571, 0.00286003/step, 3.17781e-05 hours remaining, 207.230469 MB of memory in use. ENERGY: 51560 469.2771 1364.1740 1825.3951 72.6760 -251114.1322 28590.9542 93.7856 0.0000 16170.9913 -202526.8789 141.2253 -218697.8702 -202476.8885 141.3589 -100.2832 -63.0701 529362.9853 2.4372 2.1225 PRESSURE: 51600 -47.4512 12.4358 -15.9021 2.38315 141.03 -198.382 30.6207 -32.7942 105.031 GPRESSURE: 51600 -20.1277 -38.3939 -47.3022 44.3025 187.163 -194.85 34.7064 -47.3372 145.449 PRESSAVG: 51600 -39.5759 -23.4462 -104.428 -23.876 -20.4206 -82.0214 -32.295 60.4533 80.1729 GPRESSAVG: 51600 -42.6194 -17.6211 -102.332 -22.7525 -19.5699 -85.6404 -36.0376 59.745 82.365 TIMING: 51600 CPU: 154.686, 0.00287636/step Wall: 154.686, 0.00287636/step, 0 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51600 459.7469 1331.3527 1849.1644 75.5723 -251493.3024 28999.8406 84.1884 0.0000 16159.1667 -202534.2704 141.1220 -218693.4371 -202485.1929 141.0243 66.2031 104.1615 528558.8175 6.7255 6.7252 TCL: Setting parameter langevintemp to 145 TCL: Setting parameter langevinpistontemp to 145 TCL: Running for 600 steps PRESSURE: 51600 -49.5312 13.7271 -19.2708 3.67448 141.757 -197.511 27.2519 -31.9232 106.263 GPRESSURE: 51600 -19.7508 -37.975 -47.0672 44.7215 187.064 -195.214 34.9414 -47.701 145.023 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 459.7469 1331.3527 1849.1644 75.5723 -251493.3026 28999.8406 84.1884 0.0000 16158.6792 -202534.7581 141.1178 -218693.4373 -202485.4949 141.1178 66.1630 104.1119 528558.8175 66.1630 104.1119 PRESSURE: 51640 -50.7265 -30.5863 -24.7714 -55.1901 -6.94968 -56.1267 -30.3166 64.9843 -48.0434 GPRESSURE: 51640 23.3098 -41.0822 -54.1581 -68.4807 10.2672 -75.2253 6.11539 101.707 -16.2582 PRESSAVG: 51640 -87.7489 -22.4635 11.9145 -50.5774 53.4723 -156.027 23.6388 -10.4773 21.3689 GPRESSAVG: 51640 -89.9248 -27.2582 5.7935 -49.0561 53.3341 -157.012 28.3477 -5.58663 24.0307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51640 CPU: 154.807, 0.00285216/step Wall: 154.807, 0.00285216/step, 0.000443669 hours remaining, 207.230469 MB of memory in use. ENERGY: 51640 462.5913 1359.4640 1821.8668 65.9893 -251213.1536 28796.6938 92.7434 0.0000 16128.7492 -202485.0558 140.8564 -218613.8050 -202436.2855 141.2293 -35.2399 5.7730 529226.5737 -4.3026 -4.1866 PRESSURE: 51680 5.54996 22.8545 102.117 18.9673 65.3983 -58.9329 76.2313 -5.17374 -185.017 GPRESSURE: 51680 12.39 43.5224 104.985 -14.5739 142.878 -3.80085 22.4951 -7.97529 -149.376 PRESSAVG: 51680 44.5627 9.85909 62.4918 -7.62694 57.8254 19.7953 52.7489 108.669 -64.3854 GPRESSAVG: 51680 48.1918 11.1599 66.6323 -12.3409 59.4719 16.5532 46.9956 107.044 -69.3373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51680 CPU: 154.923, 0.00289418/step Wall: 154.923, 0.00289418/step, 0.000418048 hours remaining, 207.230469 MB of memory in use. ENERGY: 51680 448.2020 1381.3741 1824.2289 69.6503 -251173.0595 28715.1439 91.4300 0.0000 16152.9007 -202490.1296 141.0673 -218643.0303 -202436.5911 141.4374 -38.0229 1.9639 529260.8818 12.6676 12.7754 PRESSURE: 51720 -78.3716 -71.707 -50.8088 -56.6744 -4.07947 90.1097 -120.318 55.6942 -112.45 GPRESSURE: 51720 -56.5163 -118.959 -94.0663 -24.2526 59.2799 158.682 -74.2546 38.892 -83.3109 PRESSAVG: 51720 -56.7009 17.4489 10.2359 20.8502 37.1369 -16.3381 -29.7601 -6.0324 41.2656 GPRESSAVG: 51720 -59.4786 18.8538 5.42149 26.8015 34.1378 -6.85578 -22.4181 -10.9061 46.9444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51720 CPU: 155.038, 0.00288334/step Wall: 155.038, 0.00288334/step, 0.000384445 hours remaining, 207.230469 MB of memory in use. ENERGY: 51720 451.0259 1341.7384 1825.1750 75.1776 -251506.9857 28841.9084 87.8844 0.0000 16380.9257 -202503.1503 143.0587 -218884.0760 -202449.1806 141.4424 -64.9669 -26.8491 529418.5680 7.2339 7.2012 PRESSURE: 51760 -8.47849 -81.0142 100.067 -57.4021 239.098 46.2406 -28.1829 28.7774 294.161 GPRESSURE: 51760 16.4236 -75.2782 138.035 -60.8414 287.137 75.1404 -79.2678 76.5472 335.89 PRESSAVG: 51760 -113.692 -56.4418 33.1602 -32.3308 109.679 62.3351 -65.7986 22.3147 48.0413 GPRESSAVG: 51760 -115.733 -59.9699 33.6088 -33.4116 113.029 63.9826 -72.1603 24.5249 47.3317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51760 CPU: 155.153, 0.00287497/step Wall: 155.153, 0.00287497/step, 0.000351385 hours remaining, 207.230469 MB of memory in use. ENERGY: 51760 465.8705 1334.1099 1835.6310 66.3830 -251463.4902 29039.3797 90.9874 0.0000 16178.4125 -202452.7163 141.2901 -218631.1287 -202403.2113 141.8754 174.9270 213.1500 529279.9133 14.6761 14.8759 PRESSURE: 51800 -152.892 -62.2696 -49.4635 -22.4764 -106.09 46.9002 -172.706 -27.4268 -84.8105 GPRESSURE: 51800 -93.8553 -144.263 -35.0643 17.0138 -67.5126 54.2007 -216.085 11.0707 -61.8588 PRESSAVG: 51800 -103.06 -56.2933 3.22249 -21.5645 2.04205 89.038 -116.986 37.906 30.317 GPRESSAVG: 51800 -100.725 -59.7974 2.29833 -17.1552 3.63736 94.2466 -118.442 33.3199 26.2058 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51800 CPU: 155.268, 0.00286954/step Wall: 155.268, 0.00286954/step, 0.000318838 hours remaining, 207.230469 MB of memory in use. ENERGY: 51800 452.0868 1341.8497 1847.3592 69.0655 -251227.0705 28780.2350 90.3623 0.0000 16180.6505 -202465.4617 141.3096 -218646.1122 -202412.4629 141.7085 -114.5975 -74.4089 529580.3611 -23.5668 -23.6272 PRESSURE: 51840 46.7339 -95.7694 188.574 -21.9857 -67.6631 22.2258 26.7051 23.6648 81.6106 GPRESSURE: 51840 54.6258 -93.7127 243.417 -49.4912 -11.3291 11.1766 36.1321 7.90546 144.025 PRESSAVG: 51840 -18.5813 -48.687 91.7821 2.72059 86.8135 76.4301 -53.6837 43.5955 35.6076 GPRESSAVG: 51840 -21.5077 -46.0394 98.4039 0.838978 90.8124 68.7208 -58.1314 52.3661 34.5053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51840 CPU: 155.383, 0.00287391/step Wall: 155.383, 0.00287391/step, 0.000287391 hours remaining, 207.230469 MB of memory in use. ENERGY: 51840 440.6466 1338.5604 1842.5153 65.4954 -251173.1728 28815.0192 87.9236 0.0000 16127.8969 -202455.1154 140.8489 -218583.0124 -202404.4991 141.5499 20.2271 62.4406 529538.8991 34.6132 34.6033 PRESSURE: 51880 37.9454 21.2076 85.5208 110.377 -89.5779 -18.0696 -12.7198 28.9957 -49.4766 GPRESSURE: 51880 91.069 -8.94381 101.181 143.675 -72.8913 -68.5502 -4.24894 -33.6558 13.7905 PRESSAVG: 51880 24.5037 -87.0074 212.147 -1.63376 -54.1334 5.72028 70.9007 43.8134 -15.4128 GPRESSAVG: 51880 28.2455 -88.4838 213.832 -3.86033 -63.0791 6.08848 69.9147 40.6639 -10.9675 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51880 CPU: 155.498, 0.002867/step Wall: 155.498, 0.002867/step, 0.000254844 hours remaining, 207.230469 MB of memory in use. ENERGY: 51880 473.4434 1330.0389 1843.7486 64.2912 -251165.1699 28759.1880 91.7019 0.0000 16156.6964 -202446.0615 141.1004 -218602.7579 -202399.1164 141.7063 -33.7030 10.6561 529573.0563 -15.0142 -15.2670 PRESSURE: 51920 -132.525 27.381 70.8056 84.2706 -226.533 -79.1027 2.32241 -68.4376 107.591 GPRESSURE: 51920 -122.378 -16.8731 42.6644 85.1608 -170.966 -105.587 61.0526 -44.2816 159.576 PRESSAVG: 51920 -18.0183 -13.095 65.4339 63.8697 -136.453 -51.6348 -8.23797 -28.6069 121.804 GPRESSAVG: 51920 -18.9301 -10.3203 61.524 56.5601 -132.995 -52.9998 -2.33854 -28.7356 118.854 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51920 CPU: 155.614, 0.00289825/step Wall: 155.614, 0.00289825/step, 0.000225419 hours remaining, 207.230469 MB of memory in use. ENERGY: 51920 442.7082 1348.2701 1830.9904 69.9243 -250926.3267 28557.4023 91.9443 0.0000 16196.0880 -202388.9991 141.4445 -218585.0871 -202337.7513 141.4722 -83.8224 -44.5896 529569.5027 -10.8891 -11.0237 PRESSURE: 51960 -146.858 167.718 -82.2413 193.141 -257.554 -28.5391 -12.1708 6.26587 -116.546 GPRESSURE: 51960 -80.3908 132.333 -80.6936 237.304 -232.42 -5.35959 -105.311 76.7617 -83.7698 PRESSAVG: 51960 -90.0244 81.5512 6.71537 112.635 42.6983 -43.7236 -4.47677 -23.4209 83.4171 GPRESSAVG: 51960 -87.4713 80.7235 5.61089 114.503 41.5271 -38.686 -0.871577 -27.2494 81.8887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51960 CPU: 155.728, 0.00286826/step Wall: 155.728, 0.00286826/step, 0.000191217 hours remaining, 207.230469 MB of memory in use. ENERGY: 51960 462.9930 1344.4343 1842.0344 63.9956 -251066.7041 28637.1125 88.4075 0.0000 16271.3116 -202356.4153 142.1014 -218627.7269 -202304.4426 141.6771 -173.6527 -132.1935 529562.2246 12.0303 11.9815 PRESSURE: 52000 -197.211 -43.1614 -157.39 -19.9044 -64.3726 81.6047 7.22658 31.4082 -44.3211 GPRESSURE: 52000 -180.507 -66.3455 -189.465 -5.81449 -24.9762 128.148 17.8874 1.5834 19.8915 PRESSAVG: 52000 -55.2283 -22.4225 -107.562 3.50165 -65.1893 12.5756 26.7105 12.7503 129.476 GPRESSAVG: 52000 -59.3451 -18.0794 -104.86 7.60137 -67.3788 12.29 24.5396 13.3235 135.457 TIMING: 52000 CPU: 155.844, 0.00290237/step Wall: 155.844, 0.00290237/step, 0.000161243 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52000 463.4642 1339.1846 1840.8229 64.4876 -250994.9865 28630.4473 89.8846 0.0000 16248.4861 -202318.2091 141.9021 -218566.6953 -202269.8854 142.1367 -101.9682 -61.8641 530041.9463 3.0196 2.9109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52040 -145.108 -20.1903 -89.3096 -5.43322 -19.1498 142.833 62.1612 45.2014 -4.77681 GPRESSURE: 52040 -119.856 -63.481 -132.707 76.3372 29.5142 201.05 84.0835 36.1977 46.0848 PRESSAVG: 52040 -28.6794 -11.8607 -131.786 3.9973 57.3507 34.8972 38.4353 -46.9878 -51.7483 GPRESSAVG: 52040 -25.0654 -12.5896 -132.675 0.56749 56.9499 37.8524 41.6428 -46.1497 -56.0795 TIMING: 52040 CPU: 155.978, 0.0033304/step Wall: 155.978, 0.0033304/step, 0.000148018 hours remaining, 207.230469 MB of memory in use. ENERGY: 52040 465.5592 1334.9199 1834.2839 60.4808 -251081.4078 28774.8919 87.8660 0.0000 16200.6681 -202322.7377 141.4845 -218523.4058 -202273.1480 142.0506 -56.3447 -14.7522 529877.6483 -7.6923 -8.0650 PRESSURE: 52080 102.938 108.736 4.59778 65.3958 -7.27717 -36.2611 -5.08453 -107.791 -45.4588 GPRESSURE: 52080 141.577 128.216 22.099 0.565703 43.6502 -82.3798 -7.19677 -105.597 -17.2131 PRESSAVG: 52080 -100.021 9.77456 37.7228 0.725154 70.0828 64.2549 96.7423 -26.6295 53.1222 GPRESSAVG: 52080 -107.064 17.2328 36.8405 -2.73115 72.9245 62.3081 97.9922 -22.8995 57.1014 TIMING: 52080 CPU: 156.093, 0.00288388/step Wall: 156.093, 0.00288388/step, 9.61292e-05 hours remaining, 207.296875 MB of memory in use. ENERGY: 52080 451.8212 1345.4415 1842.2773 74.2760 -251329.5728 28873.6396 89.8006 0.0000 16353.8468 -202298.4698 142.8222 -218652.3166 -202242.9351 142.2529 16.7340 56.0047 529745.4083 7.7279 7.6539 PRESSURE: 52120 -65.6238 53.3781 61.4435 24.172 243.805 10.797 -61.037 -2.34094 253.419 GPRESSURE: 52120 -25.3333 51.7806 27.6865 36.0836 279.689 43.1761 -39.6441 -40.1061 294.993 PRESSAVG: 52120 -96.5568 -19.016 16.2573 -55.9216 27.7944 52.7704 -54.7463 5.52308 102.195 GPRESSAVG: 52120 -93.2051 -23.2688 16.6648 -52.5182 26.9469 45.7361 -56.8729 7.02102 99.4431 TIMING: 52120 CPU: 156.209, 0.00289194/step Wall: 156.209, 0.00289194/step, 6.42653e-05 hours remaining, 207.300781 MB of memory in use. ENERGY: 52120 450.8485 1340.1941 1825.7432 66.6890 -251316.7517 28937.8258 89.0540 0.0000 16319.9530 -202286.4440 142.5262 -218606.3970 -202233.3793 142.5357 143.8666 183.1162 529307.4313 11.1442 11.0617 PRESSURE: 52160 -17.2295 19.2687 154.774 -23.4294 -31.9185 -61.7396 12.4926 2.36079 244.337 GPRESSURE: 52160 42.7724 59.6266 108.734 21.3435 35.3066 -9.22175 42.5116 -10.8994 244.991 PRESSAVG: 52160 -126.504 18.6345 30.437 -17.2302 57.1495 -47.6094 -106.284 -11.0118 91.2802 GPRESSAVG: 52160 -132.014 16.8098 28.6584 -14.4255 60.3527 -43.0916 -107.649 -16.0675 93.4346 TIMING: 52160 CPU: 156.324, 0.00289613/step Wall: 156.324, 0.00289612/step, 3.21792e-05 hours remaining, 207.300781 MB of memory in use. ENERGY: 52160 459.5014 1353.2517 1828.9327 67.1748 -251250.4310 28793.6273 86.8537 0.0000 16357.5228 -202303.5665 142.8543 -218661.0893 -202250.2117 142.3975 65.0630 107.6901 529375.1722 7.3085 7.2576 PRESSURE: 52200 -183.127 65.7554 -89.4411 11.0277 -96.516 -75.6542 -172.002 11.2474 -121.261 GPRESSURE: 52200 -139.967 129.402 -73.834 -82.2536 -29.2807 -54.793 -141.385 25.5813 -106.09 PRESSAVG: 52200 -66.686 72.1855 64.2467 32.5134 -19.1892 2.07291 -53.2595 81.4178 69.9822 GPRESSAVG: 52200 -63.7524 71.6798 67.1618 35.8388 -19.4508 -0.988994 -52.4839 85.0459 66.6317 TIMING: 52200 CPU: 156.44, 0.00288585/step Wall: 156.44, 0.00288585/step, 0 hours remaining, 207.300781 MB of memory in use. ENERGY: 52200 447.6757 1336.0913 1835.4523 73.5516 -250930.1667 28581.5012 90.9313 0.0000 16219.6854 -202345.2779 141.6505 -218564.9632 -202296.0353 142.1124 -133.6346 -91.7791 529545.0736 -5.2977 -5.5238 TCL: Setting parameter langevintemp to 146 TCL: Setting parameter langevinpistontemp to 146 TCL: Running for 600 steps PRESSURE: 52200 -184.038 66.883 -90.9807 12.1555 -97.0585 -73.28 -173.542 13.6215 -122.584 GPRESSURE: 52200 -140.194 129.518 -73.8938 -82.1375 -29.5395 -54.4709 -141.444 25.9033 -106.174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 52200 447.6757 1336.0913 1835.4523 73.5516 -250930.1665 28581.5013 90.9313 0.0000 16219.1954 -202345.7676 141.6463 -218564.9630 -202294.3452 141.6463 -134.5602 -91.9691 529545.0736 -134.5602 -91.9691 LDB: ============= START OF LOAD BALANCING ============== 160.154 LDB: ============== END OF LOAD BALANCING =============== 160.154 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 160.156 PRESSURE: 52240 -290.349 83.354 40.1461 1.05081 -75.9063 -5.17217 16.5315 47.7686 -94.7867 GPRESSURE: 52240 -235.008 139.74 44.1982 -8.53028 -15.8433 -6.0789 24.6345 51.7785 -88.5291 PRESSAVG: 52240 -32.0453 72.7469 26.2494 -7.12076 51.1688 -107.877 -34.1551 -46.634 27.9404 GPRESSAVG: 52240 -28.25 73.1314 30.5583 -13.482 50.731 -105.238 -36.4194 -48.456 25.0864 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52240 CPU: 156.567, 0.00300582/step Wall: 156.567, 0.00300582/step, 0.000467572 hours remaining, 209.152344 MB of memory in use. ENERGY: 52240 471.1876 1344.5885 1817.5348 69.2361 -250843.1995 28594.8923 96.9322 0.0000 16146.9866 -202301.8415 141.0156 -218448.8281 -202251.5288 141.9269 -153.6808 -113.1267 529803.3608 15.6880 15.8558 PRESSURE: 52280 -59.8475 153.996 67.6338 79.6544 22.6505 -9.60342 70.5047 23.581 -149.383 GPRESSURE: 52280 -33.4655 188.022 84.9737 6.22347 49.1203 -27.731 73.4849 51.8173 -78.8341 PRESSAVG: 52280 -36.8535 78.493 43.9597 -4.49453 49.0583 -28.5439 42.2396 16.2453 -32.705 GPRESSAVG: 52280 -38.3994 77.5831 33.7051 -4.81813 44.5318 -33.0427 46.2213 15.2189 -26.5582 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52280 CPU: 156.682, 0.00288726/step Wall: 156.682, 0.00288727/step, 0.00041705 hours remaining, 209.355469 MB of memory in use. ENERGY: 52280 454.9245 1321.8260 1828.7668 60.0211 -251273.9426 28827.7679 94.1312 0.0000 16408.5574 -202277.9477 143.3000 -218686.5051 -202229.1918 142.2571 -62.1933 -21.0598 529760.3510 -6.8334 -6.8086 LDB: ============= START OF LOAD BALANCING ============== 160.447 LDB: Largest compute 4827 load 0.028204 is 24.6% of average load 0.114538 LDB: Average compute 0.001695 is 1.5% of average load 0.114538 LDB: TIME 160.45 LOAD: AVG 0.114538 MAX 0.163184 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 209.355 MB LDB: TIME 160.45 LOAD: AVG 0.114538 MAX 0.163184 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 160.45 LOAD: AVG 0.114538 MAX 0.163184 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 160.452 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 160.456 PRESSURE: 52320 -4.59623 2.12857 192.446 -43.8561 179.516 116.059 133.099 149.144 74.808 GPRESSURE: 52320 1.3486 -0.034146 164.653 -20.8549 215.296 157.321 150.943 133.629 159.373 PRESSAVG: 52320 -126.248 31.0813 27.1524 -32.368 136.311 -7.54684 -3.38856 23.7854 15.4708 GPRESSAVG: 52320 -124.478 35.4109 37.2865 -30.4268 137.845 -6.04136 -8.67627 24.8667 12.1592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52320 CPU: 156.808, 0.00314031/step Wall: 156.808, 0.00314031/step, 0.000418708 hours remaining, 205.828125 MB of memory in use. ENERGY: 52320 458.3941 1335.2276 1839.6815 72.3502 -251321.1092 29016.4662 88.8678 0.0000 16269.4146 -202240.7073 142.0848 -218510.1219 -202188.5342 142.7279 83.2425 125.3390 529981.1879 8.5112 8.5087 PRESSURE: 52360 -217.544 44.7632 171.426 80.2932 -74.335 -133.7 122.302 -90.7519 -193.321 GPRESSURE: 52360 -183.338 1.23401 179.658 41.7432 -41.7483 -138.288 125.977 -49.5767 -126.694 PRESSAVG: 52360 -60.8757 43.7385 135.666 39.9017 28.9229 -8.75348 83.3036 22.9691 32.4015 GPRESSAVG: 52360 -62.1044 37.6866 127.083 38.0737 29.0387 -2.40706 85.4748 21.9443 33.2101 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52360 CPU: 156.924, 0.00289489/step Wall: 156.924, 0.00289489/step, 0.00035382 hours remaining, 205.828125 MB of memory in use. ENERGY: 52360 474.5220 1348.8874 1830.7175 70.2921 -251051.0052 28711.6479 87.4583 0.0000 16296.9893 -202230.4907 142.3257 -218527.4800 -202177.3555 142.2206 -161.7331 -117.2598 530271.6561 0.1496 0.0481 PRESSURE: 52400 7.74918 -67.9764 -17.514 23.6408 -105.316 -131.76 -52.5147 -68.521 -144.347 GPRESSURE: 52400 37.5406 -37.3715 15.4565 10.2871 -79.9377 -144.43 -80.5781 -38.7921 -73.4756 PRESSAVG: 52400 -106.542 -46.121 100.583 20.6844 62.4322 -13.0949 55.5206 44.1153 -3.40305 GPRESSAVG: 52400 -110.821 -48.6676 109.684 21.6021 63.6529 -18.3109 50.4388 48.8548 -0.586684 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52400 CPU: 157.039, 0.00288058/step Wall: 157.039, 0.00288058/step, 0.000320065 hours remaining, 205.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52400 454.0374 1331.2460 1830.8655 76.1946 -250995.3966 28665.2570 81.8741 0.0000 16377.2801 -202178.6420 143.0269 -218555.9221 -202128.6502 142.4973 -80.6380 -38.6243 529789.3757 -15.8377 -15.9184 PRESSURE: 52440 -33.937 42.9904 28.2086 106.243 100.108 -71.5253 -14.1382 -84.5219 -228.092 GPRESSURE: 52440 51.1299 56.0389 64.08 75.9771 106.001 -40.9503 -54.7822 -46.9511 -193.692 PRESSAVG: 52440 17.4796 -31.9275 -29.5927 47.1309 86.9162 -30.1705 -58.6881 -0.819378 -23.2385 GPRESSAVG: 52440 21.9704 -28.2526 -37.6486 49.0258 86.0306 -28.8007 -55.0825 -3.0653 -26.8048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52440 CPU: 157.154, 0.00288717/step Wall: 157.154, 0.00288717/step, 0.000288717 hours remaining, 205.828125 MB of memory in use. ENERGY: 52440 436.7271 1355.6938 1835.0156 70.8183 -250862.4767 28627.2415 81.1428 0.0000 16274.8408 -202180.9967 142.1322 -218455.8375 -202131.0776 142.8192 -53.9735 -12.1870 530054.3000 27.0524 27.0654 PRESSURE: 52480 -34.0954 -6.14211 19.1453 59.3984 -38.6018 -66.7379 19.273 -171.48 144.744 GPRESSURE: 52480 9.07326 -6.72506 -31.877 71.0707 31.5371 -83.8941 35.7876 -176.074 156.314 PRESSAVG: 52480 -49.5437 -16.9292 17.7201 47.6524 44.8286 -24.5314 -9.03968 -83.2052 -46.6604 GPRESSAVG: 52480 -47.5617 -16.9399 22.251 45.0365 42.7761 -24.0956 -4.72095 -82.0534 -46.5812 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52480 CPU: 157.27, 0.00289649/step Wall: 157.27, 0.00289648/step, 0.000257465 hours remaining, 205.828125 MB of memory in use. ENERGY: 52480 483.9748 1346.7860 1842.0976 63.6648 -251202.0702 28867.0305 86.7986 0.0000 16313.0043 -202198.7135 142.4655 -218511.7178 -202145.3920 142.5723 24.0156 65.6414 529902.3259 -17.1252 -17.1223 PRESSURE: 52520 -230.614 0.105281 62.8687 51.9014 -40.5822 120.686 62.4191 -11.113 -95.3598 GPRESSURE: 52520 -206.822 14.135 61.1198 13.4266 31.7661 150.763 31.5705 1.55802 -64.3103 PRESSAVG: 52520 -44.6874 -56.3109 -14.4226 2.84416 112.985 59.1806 -16.2165 -69.8214 -46.8432 GPRESSAVG: 52520 -46.1737 -63.4897 -16.2595 6.51649 115.401 56.477 -11.9722 -71.3606 -48.5438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52520 CPU: 157.385, 0.00287194/step Wall: 157.385, 0.00287194/step, 0.000223373 hours remaining, 205.828125 MB of memory in use. ENERGY: 52520 453.1573 1340.0062 1826.7054 67.7042 -250917.5182 28641.9062 90.2003 0.0000 16311.9089 -202185.9296 142.4560 -218497.8385 -202134.2371 142.6623 -122.1853 -79.7886 530647.5334 7.1515 6.8946 PRESSURE: 52560 -34.2549 -101.425 -109.994 -75.465 54.5367 -36.9882 -96.9772 -100.201 -119.244 GPRESSURE: 52560 -53.2071 -98.056 -108.587 -53.0975 132.765 -154.031 -68.6003 -14.2045 -59.2745 PRESSAVG: 52560 -34.5322 -42.4173 -22.0502 -1.95118 32.0694 139.55 -6.97909 37.785 16.6959 GPRESSAVG: 52560 -37.0024 -25.9003 -17.0743 -9.11369 31.2836 137.688 -15.376 43.3515 19.3851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52560 CPU: 157.502, 0.00292863/step Wall: 157.502, 0.00292862/step, 0.000195242 hours remaining, 205.828125 MB of memory in use. ENERGY: 52560 485.5952 1363.8770 1838.1127 75.0971 -251278.3567 28879.9488 96.7098 0.0000 16403.0272 -202135.9889 143.2517 -218539.0161 -202082.5553 142.6129 -32.9873 6.7611 530110.9873 4.7444 4.5555 PRESSURE: 52600 -42.1281 12.5215 4.99635 -18.6539 1.58401 -52.9158 22.9578 19.0743 33.1265 GPRESSURE: 52600 -1.22288 -63.8998 17.4215 12.8104 30.6166 -32.1381 -7.64579 66.4092 85.0322 PRESSAVG: 52600 -5.3332 6.80434 -20.9841 6.75998 133.449 -34.6462 -7.33807 -24.1668 -55.8372 GPRESSAVG: 52600 -5.88896 -3.21591 -24.4514 13.6454 131.221 -36.6719 -6.87949 -31.2936 -53.9889 TIMING: 52600 CPU: 157.618, 0.00290317/step Wall: 157.618, 0.00290317/step, 0.000161287 hours remaining, 205.828125 MB of memory in use. ENERGY: 52600 472.4297 1367.0007 1822.0283 69.2997 -251120.5114 28784.0256 90.6592 0.0000 16437.1051 -202077.9630 143.5493 -218515.0681 -202028.1067 143.4261 -2.4726 38.1420 529689.6367 24.0927 23.7810 PRESSURE: 52640 -6.97371 80.3816 53.6911 42.8375 270.689 -86.5917 39.7216 24.1855 23.4836 GPRESSURE: 52640 0.613811 149.27 84.957 63.0647 321.387 -29.0024 -4.55919 33.2503 81.094 PRESSAVG: 52640 -103.623 43.9847 14.9146 0.278928 74.086 -12.6368 24.2681 95.2759 16.1031 GPRESSAVG: 52640 -103.275 49.2552 7.0941 -1.47442 76.6178 -7.26068 29.0859 100.235 13.2762 TIMING: 52640 CPU: 157.733, 0.00286497/step Wall: 157.733, 0.00286497/step, 0.000127332 hours remaining, 205.828125 MB of memory in use. ENERGY: 52640 445.8879 1351.6487 1833.7903 73.4025 -251286.9662 29035.3508 93.2031 0.0000 16327.4676 -202126.2152 142.5918 -218453.6828 -202073.8066 142.9817 95.7329 134.3649 529601.7794 -4.4781 -4.4605 PRESSURE: 52680 -174.737 0.0296949 249.818 -6.13398 -20.9708 -18.0208 244.361 46.6498 270.657 GPRESSURE: 52680 -84.5487 0.131065 300.028 34.1395 -11.4209 -77.9624 211.11 87.8425 292.083 PRESSAVG: 52680 -107.17 35.5873 86.788 11.5533 44.6852 -57.7186 74.18 31.9106 50.7508 GPRESSAVG: 52680 -106.96 27.998 91.9865 17.9096 45.6572 -58.1047 75.2533 32.2939 50.4987 TIMING: 52680 CPU: 157.849, 0.00289911/step Wall: 157.849, 0.0028991/step, 9.66368e-05 hours remaining, 205.871094 MB of memory in use. ENERGY: 52680 469.4081 1345.0077 1846.2003 65.6650 -251134.5291 28909.0989 92.4255 0.0000 16319.9557 -202086.7680 142.5262 -218406.7237 -202031.4972 143.0165 24.9829 65.3711 529724.3959 -3.9113 -3.6015 PRESSURE: 52720 -187.403 53.9863 -15.5548 97.3491 -130.158 -8.15801 -47.8202 -23.7991 -146.47 GPRESSURE: 52720 -137.348 76.4388 56.0005 4.41522 -94.1425 -57.8249 -26.0116 -7.59063 -117.277 PRESSAVG: 52720 -125.586 1.48347 95.3682 25.3982 53.0503 -24.2597 58.3789 -2.56115 82.9292 GPRESSAVG: 52720 -121.65 8.88403 93.8705 19.1517 50.6439 -27.6536 60.6677 -2.25564 80.9506 TIMING: 52720 CPU: 157.964, 0.00286896/step Wall: 157.964, 0.00286896/step, 6.37547e-05 hours remaining, 205.871094 MB of memory in use. ENERGY: 52720 460.8172 1333.6186 1842.1232 74.5395 -250852.3415 28586.2215 89.1123 0.0000 16408.1708 -202057.7384 143.2966 -218465.9092 -202003.9723 143.0871 -154.6770 -116.2558 530311.2451 3.4644 3.3147 PRESSURE: 52760 -145.041 20.3625 28.9801 80.9386 29.4574 -28.4025 3.87775 -39.1682 -158.314 GPRESSURE: 52760 -75.9113 59.0507 46.6267 31.4879 79.1049 -5.01298 44.628 37.4246 -152.84 PRESSAVG: 52760 -110.045 1.06979 68.2063 50.8735 77.3418 50.9994 40.5382 29.1822 48.3432 GPRESSAVG: 52760 -108.665 1.41301 72.4992 51.2922 79.2432 54.4666 35.2908 31.1018 45.6287 TIMING: 52760 CPU: 158.078, 0.00284694/step Wall: 158.078, 0.00284694/step, 3.16327e-05 hours remaining, 205.871094 MB of memory in use. ENERGY: 52760 461.2161 1389.2927 1825.1365 66.1056 -250989.0663 28718.4027 93.5202 0.0000 16394.4527 -202040.9397 143.1768 -218435.3924 -201988.1881 143.0658 -91.2994 -49.8821 529896.8302 5.2133 5.4021 PRESSURE: 52800 148.633 -30.305 -62.0965 21.7414 261.885 74.2531 -9.65165 41.3845 184.017 GPRESSURE: 52800 169.754 -51.2399 -41.6037 48.0003 329.02 98.2397 20.4344 78.202 217.965 PRESSAVG: 52800 -112.093 62.4753 -67.2218 120.228 47.7949 75.0855 -50.2088 56.0915 29.6959 GPRESSAVG: 52800 -119.782 61.079 -69.147 115.571 49.0284 76.2204 -47.7118 55.7239 36.435 TIMING: 52800 CPU: 158.192, 0.00284777/step Wall: 158.192, 0.00284777/step, 0 hours remaining, 205.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52800 456.9331 1367.8615 1837.5271 68.0279 -251242.3789 28940.7170 92.3627 0.0000 16418.1893 -202060.7602 143.3841 -218478.9495 -202009.3647 143.3727 198.1785 238.9131 529227.4091 -11.5340 -11.4394 TCL: Setting parameter langevintemp to 147 TCL: Setting parameter langevinpistontemp to 147 TCL: Running for 600 steps PRESSURE: 52800 148.329 -28.9906 -62.081 23.0559 266.813 69.9466 -9.63606 37.078 182.499 GPRESSURE: 52800 170.199 -51.3889 -41.4931 47.8514 329.261 98.2624 20.5451 78.2246 217.263 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 456.9331 1367.8615 1837.5271 68.0279 -251242.3792 28940.7171 92.3627 0.0000 16417.6964 -202061.2533 143.3798 -218478.9497 -202010.7262 143.3798 199.2140 238.9079 529227.4091 199.2140 238.9079 PRESSURE: 52840 -110.724 52.5048 16.0584 59.6998 85.8018 16.4945 71.6417 -59.2219 247.13 GPRESSURE: 52840 -30.4513 73.0026 71.6393 148.26 99.1257 -1.87538 -45.2967 -41.3468 285.292 PRESSAVG: 52840 -71.0704 -59.8208 -24.4897 -27.1252 83.8005 90.4688 45.8664 33.545 5.57931 GPRESSAVG: 52840 -68.4154 -68.095 -22.7839 -20.5813 78.4737 87.4013 40.6822 32.7261 8.67166 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52840 CPU: 158.313, 0.00285839/step Wall: 158.313, 0.0028584/step, 0.000444639 hours remaining, 205.871094 MB of memory in use. ENERGY: 52840 436.4217 1384.5617 1822.3106 72.6676 -250877.1181 28644.5123 92.5271 0.0000 16408.0831 -202016.0339 143.2959 -218424.1170 -201964.6673 143.3138 74.0690 117.9887 529497.3574 6.1031 6.2433 PRESSURE: 52880 -328.58 141.778 -106.489 110.323 41.8863 48.4367 -43.2048 -38.8637 -92.9003 GPRESSURE: 52880 -314.268 101.758 -147.548 142.419 63.8114 46.7791 -7.52067 -40.1801 -13.0477 PRESSAVG: 52880 -98.6939 76.3851 -130.531 61.8446 38.3935 108.379 -82.4026 23.7421 138.11 GPRESSAVG: 52880 -98.9129 83.1858 -144.907 61.728 40.8556 106.698 -74.1219 21.8398 135.849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52880 CPU: 158.428, 0.0028883/step Wall: 158.428, 0.0028883/step, 0.000417199 hours remaining, 205.871094 MB of memory in use. ENERGY: 52880 476.3324 1349.2836 1826.4951 69.3978 -250923.8199 28627.5789 91.7709 0.0000 16493.7547 -201989.2064 144.0441 -218482.9612 -201936.8087 143.7776 -126.5314 -87.8348 529991.2825 25.9365 25.9305 PRESSURE: 52920 217.094 12.0767 -32.9488 -56.8272 66.8618 43.4085 12.2719 52.9921 127.265 GPRESSURE: 52920 255.172 -7.48159 1.76494 -14.3888 119.722 48.1556 -24.1036 52.9052 163.73 PRESSAVG: 52920 -33.8884 121.859 -31.9465 65.8064 34.987 -18.2353 39.5897 -57.5092 10.6295 GPRESSAVG: 52920 -31.0688 123.24 -21.9119 63.9607 37.1131 -17.0571 29.6471 -57.0576 6.62111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52920 CPU: 158.545, 0.00291526/step Wall: 158.545, 0.00291526/step, 0.000388701 hours remaining, 205.871094 MB of memory in use. ENERGY: 52920 461.2095 1336.7751 1838.5328 63.6060 -251224.5269 29006.1420 93.7449 0.0000 16492.4293 -201932.0872 144.0325 -218424.5165 -201875.4175 143.5899 137.0736 179.5411 529364.1939 3.9094 4.2218 PRESSURE: 52960 -41.9122 170.906 41.3607 161.312 -294.011 -65.981 -3.80825 -10.285 -145.339 GPRESSURE: 52960 -23.9235 176.376 18.6673 151.486 -234.123 -83.4382 -0.796422 44.4611 -103.932 PRESSAVG: 52960 -57.9854 127.442 -1.60763 86.6629 5.69569 39.7007 -10.4349 88.5567 -40.4353 GPRESSAVG: 52960 -57.6479 127.166 0.556272 78.1499 1.61153 40.7167 -7.3652 81.9977 -36.4422 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52960 CPU: 158.661, 0.0029023/step Wall: 158.661, 0.0029023/step, 0.000354726 hours remaining, 205.871094 MB of memory in use. ENERGY: 52960 455.5326 1307.2744 1846.6473 78.8159 -250753.4583 28596.2563 95.4260 0.0000 16494.3927 -201879.1132 144.0496 -218373.5059 -201827.8133 143.8388 -160.4208 -120.6593 530335.1890 -30.9083 -30.8262 PRESSURE: 53000 -128.505 55.5055 61.6148 42.3804 -31.3831 -35.484 -24.1922 -37.9173 -53.5572 GPRESSURE: 53000 -85.572 76.2754 106.738 22.9191 20.7892 36.2556 -94.9011 -77.3186 -23.347 PRESSAVG: 53000 22.0699 32.9857 35.6387 23.8114 56.5133 -53.1618 -31.4592 -31.4539 -40.8783 GPRESSAVG: 53000 19.878 35.0282 32.2904 27.9531 61.0493 -57.2468 -33.6027 -22.9196 -43.5527 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53000 CPU: 158.777, 0.00290138/step Wall: 158.777, 0.00290138/step, 0.000322375 hours remaining, 205.871094 MB of memory in use. ENERGY: 53000 469.7447 1370.2454 1845.2386 72.6111 -250947.3210 28708.2126 91.1659 0.0000 16530.1880 -201859.9147 144.3622 -218390.1028 -201802.7625 144.3094 -71.1485 -29.3766 529945.4344 12.5683 12.4582 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 -30.1798 -46.2228 195.79 -50.4933 -16.9623 58.8414 148.043 18.0488 16.1888 GPRESSURE: 53040 19.977 21.9099 296.493 -67.5914 3.12617 19.5444 116.099 -2.13378 61.9864 PRESSAVG: 53040 11.0729 81.794 81.6572 78.8413 -63.6677 -49.1516 10.3976 -74.4142 115.114 GPRESSAVG: 53040 12.4198 71.5564 89.2278 86.3346 -63.975 -43.4451 12.5638 -77.3175 113.214 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53040 CPU: 159.048, 0.00677414/step Wall: 159.048, 0.00677415/step, 0.000677415 hours remaining, 205.871094 MB of memory in use. ENERGY: 53040 448.6173 1344.0336 1830.2582 72.5894 -250754.8597 28634.3372 89.4608 0.0000 16528.1857 -201807.3774 144.3448 -218335.5631 -201749.2098 144.1222 -10.3178 28.3632 530135.3382 20.8398 20.5529 PRESSURE: 53080 -119.496 -54.0343 -32.543 -70.0288 43.5619 -55.0802 -33.8086 -99.1476 147.092 GPRESSURE: 53080 -88.5446 -4.80832 -13.5495 -8.92541 81.4099 -42.1622 -72.3428 -36.0845 200.016 PRESSAVG: 53080 -170.463 28.0134 133.018 12.6792 108.968 25.8258 102.437 -10.9077 29.7496 GPRESSAVG: 53080 -169.092 37.6469 131.178 1.75448 106.753 34.926 100.616 -16.6568 30.1478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53080 CPU: 159.164, 0.00290735/step Wall: 159.164, 0.00290735/step, 0.000258431 hours remaining, 205.871094 MB of memory in use. ENERGY: 53080 466.3857 1359.6383 1840.1556 68.6098 -250816.5765 28700.2109 88.0620 0.0000 16536.5308 -201756.9833 144.4176 -218293.5142 -201702.8235 144.1749 23.7194 64.2938 530052.9306 -10.5818 -10.7307 PRESSURE: 53120 -5.59959 61.2399 19.4926 47.0121 -119.22 -12.8417 84.1067 -85.2259 -166.088 GPRESSURE: 53120 40.1649 97.4129 0.730712 -8.4142 -67.4209 -2.46023 73.9591 -80.8349 -141.732 PRESSAVG: 53120 86.9118 11.4736 -20.7005 -1.90239 -36.9062 -2.19002 21.0198 -71.0476 -72.608 GPRESSAVG: 53120 82.4322 6.96013 -26.3307 11.2463 -37.3777 -13.5812 23.8731 -64.0754 -68.4753 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53120 CPU: 159.28, 0.00289893/step Wall: 159.28, 0.00289894/step, 0.000225473 hours remaining, 205.871094 MB of memory in use. ENERGY: 53120 453.5934 1376.9990 1827.2549 61.1554 -250546.5125 28469.2002 85.6190 0.0000 16499.6152 -201773.0754 144.0952 -218272.6906 -201722.8539 144.4678 -96.9691 -56.3293 530513.4246 -7.5341 -7.8069 PRESSURE: 53160 -148.291 166.059 137.648 140.766 -197.196 -7.50507 124.041 -34.646 -129.528 GPRESSURE: 53160 -105.738 157.69 171.45 163.405 -115.09 51.957 59.9581 -44.9381 -141.349 PRESSAVG: 53160 -50.9011 59.2558 57.0189 31.6672 144.057 18.6092 81.1557 -36.0551 -50.8553 GPRESSAVG: 53160 -49.891 64.9672 55.6145 21.1057 142.001 25.0785 82.9152 -36.4019 -49.0991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53160 CPU: 159.395, 0.00286328/step Wall: 159.395, 0.00286329/step, 0.000190886 hours remaining, 205.871094 MB of memory in use. ENERGY: 53160 490.7168 1375.6560 1844.5696 76.9569 -250854.1726 28637.7917 85.9779 0.0000 16567.3949 -201775.1089 144.6872 -218342.5038 -201722.8509 144.5095 -158.3381 -120.7257 530122.7221 14.1000 14.3369 PRESSURE: 53200 -117.013 71.3796 208.694 65.6876 -19.0251 72.524 116.648 42.0505 -6.02203 GPRESSURE: 53200 -113.435 102.659 233.542 42.8573 38.5505 148.053 117.939 -2.41822 61.71 PRESSAVG: 53200 -21.5777 115.556 148.417 97.5334 -16.9917 49.1071 87.0247 15.699 -31.2763 GPRESSAVG: 53200 -19.8945 110.226 148.984 110.65 -17.4431 42.9095 88.2276 10.0019 -32.3152 TIMING: 53200 CPU: 159.509, 0.00287303/step Wall: 159.509, 0.00287303/step, 0.000159613 hours remaining, 205.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 53200 455.3453 1350.5837 1846.8572 78.3473 -250911.1364 28765.2963 92.4397 0.0000 16546.4627 -201775.8043 144.5044 -218322.2670 -201724.3470 144.4736 -47.3535 -4.3916 529668.5600 -23.2819 -23.2176 PRESSURE: 53240 -346.511 7.14558 147.157 15.5294 -72.9265 -35.6837 28.5326 -14.7714 -33.2193 GPRESSURE: 53240 -329.07 25.5025 244.575 1.70878 1.66548 -18.7052 -49.6298 42.7951 -5.74264 PRESSAVG: 53240 -50.7178 52.1678 119.412 49.2264 33.088 50.1779 15.6489 49.9159 40.0702 GPRESSAVG: 53240 -49.3266 60.9805 125.835 44.8638 35.4382 39.4531 9.13458 56.8396 35.8208 TIMING: 53240 CPU: 159.625, 0.00288159/step Wall: 159.625, 0.00288159/step, 0.000128071 hours remaining, 205.898438 MB of memory in use. ENERGY: 53240 469.6987 1359.8940 1835.8094 70.6235 -250887.7851 28665.7524 94.7036 0.0000 16590.8750 -201800.4284 144.8922 -218391.3034 -201749.3505 144.5662 -150.8856 -111.0491 529744.4180 7.4801 7.3108 PRESSURE: 53280 -25.0192 -50.75 -17.0396 -15.6185 -163.051 62.1021 -93.1431 98.0744 -154.975 GPRESSURE: 53280 -26.696 -3.65798 -15.0891 -22.9261 -110.195 0.0847353 -84.0403 180.486 -75.5546 PRESSAVG: 53280 -14.7773 17.8639 63.5144 38.1309 80.5485 8.92349 -37.3895 35.3439 -73.5002 GPRESSAVG: 53280 -20.2276 7.94837 58.3114 37.3258 85.0978 17.4517 -34.527 32.1227 -73.2727 TIMING: 53280 CPU: 159.739, 0.00286676/step Wall: 159.739, 0.00286676/step, 9.55586e-05 hours remaining, 205.898438 MB of memory in use. ENERGY: 53280 464.8787 1376.7721 1839.6900 73.4086 -250747.4142 28594.2151 90.5417 0.0000 16549.2551 -201758.6529 144.5288 -218307.9079 -201705.4752 144.8328 -114.3483 -70.8150 529359.4936 -2.5763 -2.8008 PRESSURE: 53320 74.4151 6.13587 14.15 49.5131 280.784 -38.1827 -13.2426 24.1197 9.94322 GPRESSURE: 53320 148.765 9.56923 4.06578 18.9225 302.616 -53.4087 25.1224 107.947 35.1781 PRESSAVG: 53320 -37.7093 -27.743 62.2933 14.6126 2.76745 -15.0117 0.789829 46.9229 3.20361 GPRESSAVG: 53320 -32.7794 -21.6142 67.6675 12.715 -1.77414 -14.6501 -0.855084 49.5266 2.79564 TIMING: 53320 CPU: 159.853, 0.00284881/step Wall: 159.853, 0.00284881/step, 6.3307e-05 hours remaining, 205.898438 MB of memory in use. ENERGY: 53320 455.2319 1346.2987 1839.2391 61.3240 -251060.9735 28941.3598 92.9922 0.0000 16607.2216 -201717.3062 145.0350 -218324.5278 -201663.6710 144.1889 121.7140 162.1864 529270.5345 -10.5794 -10.5860 PRESSURE: 53360 -46.2449 74.6796 19.274 148.453 -76.671 -183.881 31.5093 -103.983 151.386 GPRESSURE: 53360 -4.16075 104.889 -8.63599 172.984 -17.6938 -217.589 84.5078 -70.9416 177.749 PRESSAVG: 53360 8.17948 -86.6435 3.50421 -22.1308 15.0464 -63.0099 -6.91356 3.75394 22.1336 GPRESSAVG: 53360 7.41014 -90.7801 0.0637739 -29.4769 18.1181 -58.4299 -6.58644 -2.32769 19.7957 TIMING: 53360 CPU: 159.968, 0.00287016/step Wall: 159.968, 0.00287016/step, 3.18907e-05 hours remaining, 205.898438 MB of memory in use. ENERGY: 53360 451.8065 1371.4597 1835.0524 70.2095 -250942.5775 28755.3824 97.2650 0.0000 16665.9848 -201695.4172 145.5482 -218361.4020 -201642.4406 144.6390 9.4901 51.9647 529864.9770 15.1198 15.1080 PRESSURE: 53400 -38.8092 -88.5593 63.1928 -27.7071 -26.6772 -34.0704 115.565 95.7112 -5.96371 GPRESSURE: 53400 -20.5179 -67.875 166.078 -16.9111 13.1312 -79.0009 44.014 144.92 54.9416 PRESSAVG: 53400 -45.2962 23.249 -54.4306 91.4358 8.87875 -99.5658 -4.50842 7.64449 44.743 GPRESSAVG: 53400 -43.7595 22.0082 -55.7457 103.189 6.07622 -102.641 -3.46645 3.60736 46.2228 TIMING: 53400 CPU: 160.083, 0.00287444/step Wall: 160.083, 0.00287444/step, 0 hours remaining, 205.898438 MB of memory in use. ENERGY: 53400 466.0288 1361.0846 1844.9851 70.5662 -250828.4086 28738.1438 93.4730 0.0000 16560.1593 -201693.9677 144.6240 -218254.1270 -201640.8870 145.0443 -23.8167 15.8516 530011.9968 2.7752 2.8465 TCL: Setting parameter langevintemp to 148 TCL: Setting parameter langevinpistontemp to 148 TCL: Running for 600 steps PRESSURE: 53400 -40.1922 -89.9992 64.4494 -29.1469 -29.7405 -35.7761 116.822 94.0056 -7.59785 GPRESSURE: 53400 -20.6229 -68.0352 165.98 -17.0713 13.5139 -78.825 43.9165 145.096 55.0213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 53400 466.0288 1361.0846 1844.9851 70.5662 -250828.4094 28738.1438 93.4730 0.0000 16559.6570 -201694.4708 144.6196 -218254.1278 -201642.7533 144.6196 -25.8435 15.9707 530011.9968 -25.8435 15.9707 PRESSURE: 53440 -67.7746 -24.4527 -190.144 -4.60821 54.5924 -31.624 -138.304 63.2211 -132.297 GPRESSURE: 53440 -21.2973 -57.9027 -306.493 73.6509 134.532 -29.46 -41.8746 149.677 -135.851 PRESSAVG: 53440 -60.909 -80.5522 -0.56985 -38.5552 48.7496 -109.334 47.1319 17.2008 -2.75459 GPRESSAVG: 53440 -62.0724 -74.7015 -1.47845 -46.9855 47.5625 -109.608 49.7731 27.892 -0.672062 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53440 CPU: 160.205, 0.00286945/step Wall: 160.205, 0.00286944/step, 0.000446358 hours remaining, 205.898438 MB of memory in use. ENERGY: 53440 464.6198 1369.9224 1833.8342 67.6165 -250789.2453 28697.2522 91.4044 0.0000 16582.1337 -201682.4621 144.8159 -218264.5958 -201634.1614 144.5472 -48.4931 -7.5388 530145.6927 -4.9713 -5.0606 PRESSURE: 53480 -161.754 84.0963 17.8825 68.5592 -4.29742 -28.2359 53.557 0.758402 -166.776 GPRESSURE: 53480 -125.838 71.3857 -14.4981 28.0419 47.1282 -131.212 72.6046 36.1713 -134.308 PRESSAVG: 53480 15.9428 32.8636 -81.8068 34.2623 40.7907 -90.813 -38.9281 -29.5578 -163.818 GPRESSAVG: 53480 16.1444 26.6079 -87.8812 32.5881 44.4169 -94.2912 -41.4143 -26.9841 -167.236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53480 CPU: 160.319, 0.00286699/step Wall: 160.319, 0.002867/step, 0.000414122 hours remaining, 205.898438 MB of memory in use. ENERGY: 53480 458.7130 1355.6529 1857.3635 70.8114 -250851.3666 28674.4558 96.1285 0.0000 16658.8544 -201679.3870 145.4859 -218338.2415 -201625.9131 144.9186 -110.9426 -71.0057 530181.7748 -35.6949 -35.5581 PRESSURE: 53520 -195.569 194.05 79.21 107.935 -116.882 17.1923 46.0573 11.4538 -243.824 GPRESSURE: 53520 -182.54 179.395 86.7456 136.003 -22.1455 9.17801 39.8411 47.4929 -218.973 PRESSAVG: 53520 -49.8876 110.178 3.13309 57.4618 25.5139 30.1111 6.41414 44.6291 16.7738 GPRESSAVG: 53520 -51.9961 113.686 2.18651 57.0251 23.315 29.4244 9.51789 41.691 21.6252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53520 CPU: 160.435, 0.00289513/step Wall: 160.435, 0.00289512/step, 0.000386016 hours remaining, 205.898438 MB of memory in use. ENERGY: 53520 482.3334 1353.0464 1834.9323 70.9041 -250629.2850 28547.5655 95.4786 0.0000 16560.2446 -201684.7802 144.6247 -218245.0248 -201629.0704 145.1493 -185.4250 -141.2198 530403.3990 -2.5333 -2.3520 PRESSURE: 53560 -153.94 82.1741 143.477 -22.9645 -19.4198 -8.81834 49.5116 15.0148 45.5776 GPRESSURE: 53560 -147.356 67.2322 189.783 -62.031 58.6112 11.3258 5.70004 -25.7461 77.1643 PRESSAVG: 53560 -57.5946 174.256 86.0252 82.6643 62.8655 15.0436 11.2547 12.8722 42.9198 GPRESSAVG: 53560 -54.5615 176.025 93.9607 82.1521 63.4279 20.3342 4.3839 7.72517 39.7709 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53560 CPU: 160.552, 0.00291754/step Wall: 160.552, 0.00291754/step, 0.000356589 hours remaining, 205.898438 MB of memory in use. ENERGY: 53560 470.5497 1349.2098 1847.9074 68.3837 -250855.1258 28705.8026 93.0188 0.0000 16706.7172 -201613.5367 145.9039 -218320.2539 -201562.3182 145.0513 -42.5940 -3.8602 529957.5774 16.0636 16.2124 PRESSURE: 53600 -25.7208 95.3869 17.7346 5.72646 127.939 -23.833 -46.7227 41.1774 26.2523 GPRESSURE: 53600 4.35495 26.1334 48.6447 -5.60822 166.171 -29.1845 -84.8793 23.5825 71.5711 PRESSAVG: 53600 -80.6045 149.062 102.608 44.3769 118.868 -12.6717 20.3464 40.2397 -114.487 GPRESSAVG: 53600 -84.0631 137.571 100.259 57.2029 119.755 -13.1879 23.3801 40.8192 -114.11 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53600 CPU: 160.667, 0.00287875/step Wall: 160.667, 0.00287875/step, 0.000319861 hours remaining, 205.898438 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: 53600 490.8261 1348.3879 1822.1806 66.9342 -250866.9922 28796.8607 95.0965 0.0000 16630.1550 -201616.5513 145.2353 -218246.7063 -201559.4746 145.5377 42.8236 80.6989 529181.6519 -25.4078 -26.1395 PRESSURE: 53640 -120.35 219.831 156.561 159.873 50.827 231.733 71.4552 220.666 135.271 GPRESSURE: 53640 -59.3272 208.211 193.549 145.288 80.2512 225.875 60.3564 237.406 174.417 PRESSAVG: 53640 -118.879 90.2185 50.1404 21.9953 54.701 57.1768 -18.4356 92.6261 48.873 GPRESSAVG: 53640 -117.929 98.4559 52.004 16.3643 54.8635 62.6695 -25.4653 87.3541 48.359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53640 CPU: 160.781, 0.00285937/step Wall: 160.781, 0.00285938/step, 0.000285938 hours remaining, 205.910156 MB of memory in use. ENERGY: 53640 454.6782 1366.4024 1831.2805 75.0703 -250661.4010 28658.0665 93.8121 0.0000 16603.8671 -201578.2239 145.0057 -218182.0910 -201525.2311 144.7688 21.9158 65.1135 529576.4781 -5.1017 -4.9022 PRESSURE: 53680 -80.9559 27.0857 113.108 28.8187 -96.9275 90.4846 89.2969 -1.77545 -46.9487 GPRESSURE: 53680 -17.8626 65.9041 128.194 -46.3835 -59.8981 148.742 60.0108 -36.955 -23.1178 PRESSAVG: 53680 -72.9879 23.1214 82.8047 -13.9796 50.0545 150.206 17.3861 88.3563 -11.6654 GPRESSAVG: 53680 -75.7384 18.996 83.0899 -19.5467 50.4544 147.592 22.8147 90.0731 -9.61201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53680 CPU: 160.896, 0.00286042/step Wall: 160.896, 0.00286042/step, 0.00025426 hours remaining, 205.910156 MB of memory in use. ENERGY: 53680 467.8488 1356.8228 1832.0452 71.9173 -250604.9657 28594.1124 96.8282 0.0000 16634.2463 -201551.1446 145.2710 -218185.3910 -201499.9299 145.4253 -74.9440 -33.6261 529612.3798 -11.5329 -11.6320 PRESSURE: 53720 7.16329 -97.7401 28.6424 -16.8365 -134.662 40.111 17.5758 -15.8497 42.7403 GPRESSURE: 53720 36.3692 -100.065 -1.97784 -34.4509 -66.7265 65.6195 -3.42119 -116.728 74.3409 PRESSAVG: 53720 31.7166 -3.34075 74.4427 42.8441 -76.3348 137.71 57.6701 41.1533 73.7248 GPRESSAVG: 53720 34.5713 -3.43069 80.8394 42.7747 -76.536 132.697 56.7484 42.0915 72.026 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53720 CPU: 161.01, 0.00286113/step Wall: 161.01, 0.00286113/step, 0.000222533 hours remaining, 205.910156 MB of memory in use. ENERGY: 53720 465.2946 1348.9566 1842.8537 79.9078 -250785.5118 28737.9155 95.6307 0.0000 16648.6067 -201566.3461 145.3964 -218214.9528 -201513.4351 145.2987 -28.2530 14.6612 529314.7505 9.7022 10.0204 PRESSURE: 53760 -130.106 -116.095 -54.567 16.4697 -47.7812 98.7349 -16.1315 115.496 -135.131 GPRESSURE: 53760 -78.969 -137.969 -77.2573 24.1303 20.016 119.563 32.1807 119.994 -133.123 PRESSAVG: 53760 -23.3629 -168.959 37.0592 -54.6151 -23.5504 34.0075 68.2817 24.402 66.0579 GPRESSAVG: 53760 -21.8291 -167.29 26.1027 -58.1296 -22.0539 37.6564 68.1648 24.1617 62.1653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53760 CPU: 161.124, 0.00284816/step Wall: 161.124, 0.00284816/step, 0.000189877 hours remaining, 205.910156 MB of memory in use. ENERGY: 53760 474.6960 1397.3604 1842.1442 72.2917 -250527.0063 28548.3352 92.1313 0.0000 16579.2589 -201520.7884 144.7908 -218100.0474 -201468.7883 144.9955 -104.3392 -64.0253 529563.0007 6.3815 6.0941 PRESSURE: 53800 -33.7001 -37.8796 167.829 59.5268 101.298 -47.7516 157.253 19.7323 258.887 GPRESSURE: 53800 9.69016 61.4946 120.639 77.8684 182.601 -118.771 206.745 144.585 262.533 PRESSAVG: 53800 -108.414 -31.7766 7.62158 87.6705 10.6388 9.62536 19.8292 47.3793 83.7377 GPRESSAVG: 53800 -109.642 -27.6243 9.46252 88.3397 7.65266 -1.67915 24.6958 50.7353 86.9269 TIMING: 53800 CPU: 161.239, 0.00287683/step Wall: 161.239, 0.00287683/step, 0.000159824 hours remaining, 205.910156 MB of memory in use. ENERGY: 53800 464.1832 1362.4698 1834.1719 69.8326 -250700.1030 28783.2493 85.8501 0.0000 16595.7069 -201504.6391 144.9344 -218100.3460 -201449.3382 145.2707 108.8283 151.6083 529481.7891 -4.6792 -5.0209 PRESSURE: 53840 -200.217 1.80964 86.6308 45.904 8.93 19.2505 51.8491 29.6404 -119.421 GPRESSURE: 53840 -178.84 -9.74996 83.5289 13.025 22.0761 8.72342 46.2662 81.7312 -31.4286 PRESSAVG: 53840 -59.1027 -24.3305 38.6758 48.4224 26.3584 -17.2895 17.223 32.0977 23.6795 GPRESSAVG: 53840 -61.293 -26.6654 39.677 54.1658 27.4427 -9.05902 17.6239 27.8444 23.6336 TIMING: 53840 CPU: 161.355, 0.00290518/step Wall: 161.355, 0.00290518/step, 0.000129119 hours remaining, 205.910156 MB of memory in use. ENERGY: 53840 459.1433 1370.3544 1833.6027 77.1464 -250441.1571 28424.0592 89.0473 0.0000 16716.3686 -201471.4352 145.9882 -218187.8038 -201415.5478 145.5278 -103.5694 -62.7308 530245.3620 -3.0216 -3.4055 PRESSURE: 53880 -62.1522 215.724 -94.9784 252.108 46.1255 13.5191 -98.357 -22.2782 166.887 GPRESSURE: 53880 -4.40897 229.173 -104.772 201.219 90.4676 92.3054 -60.3866 -110.201 186.811 PRESSAVG: 53880 -60.9112 32.4398 13.1956 58.617 35.201 89.5593 -15.7183 59.2901 70.4676 GPRESSAVG: 53880 -56.588 35.7406 8.73952 53.2867 32.234 90.3532 -17.7263 63.4935 69.1412 TIMING: 53880 CPU: 161.47, 0.00287019/step Wall: 161.47, 0.00287019/step, 9.56731e-05 hours remaining, 205.910156 MB of memory in use. ENERGY: 53880 497.0334 1393.3605 1850.2572 67.7775 -250987.2873 28916.1581 97.0080 0.0000 16727.7161 -201437.9765 146.0873 -218165.6926 -201387.5789 145.9748 50.2869 90.9567 529787.9737 14.9192 14.9291 PRESSURE: 53920 -20.3206 -28.7174 104.343 43.1237 117.978 55.0511 97.4862 48.6626 11.0932 GPRESSURE: 53920 13.4341 2.86418 137.453 -20.1847 175.629 6.43291 109.937 68.8974 41.5808 PRESSAVG: 53920 -86.9915 43.5956 28.8498 105.967 -1.88238 79.3246 25.1579 67.1469 40.2933 GPRESSAVG: 53920 -85.5744 36.4284 38.0503 115.283 0.873518 71.7284 22.3884 70.599 36.4174 TIMING: 53920 CPU: 161.585, 0.00288115/step Wall: 161.585, 0.00288115/step, 6.40256e-05 hours remaining, 205.910156 MB of memory in use. ENERGY: 53920 463.5254 1390.5380 1840.4675 66.1989 -250581.5906 28585.5758 95.1560 0.0000 16684.2452 -201455.8839 145.7077 -218140.1291 -201401.8199 146.0185 36.2501 76.8813 529856.1485 -16.1935 -16.0945 PRESSURE: 53960 27.6539 57.1895 -52.1175 106.948 -22.6994 9.75891 -32.7964 -24.2173 136.021 GPRESSURE: 53960 76.7625 32.4705 -42.8498 135.503 36.6689 -16.3552 -14.9767 -37.3663 156.231 PRESSAVG: 53960 13.0731 -26.5516 -1.94773 30.8949 -17.9494 16.6242 21.456 -11.5985 -17.9669 GPRESSAVG: 53960 14.6287 -20.3265 -10.1097 18.4899 -17.8512 16.8808 32.1098 -13.5758 -19.8969 TIMING: 53960 CPU: 161.7, 0.00285852/step Wall: 161.7, 0.00285852/step, 3.17614e-05 hours remaining, 205.910156 MB of memory in use. ENERGY: 53960 482.3634 1367.5398 1834.6182 68.3725 -250734.3018 28738.5092 92.7029 0.0000 16655.8556 -201494.3400 145.4597 -218150.1957 -201440.1385 145.5714 46.9919 89.8874 528946.6605 -7.6144 -7.7065 PRESSURE: 54000 -110.15 94.2772 144.348 110.681 -78.9922 72.5774 114.921 54.6672 -32.9842 GPRESSURE: 54000 -42.2351 104.136 139.911 156.844 -29.1217 91.4197 74.4915 72.1564 -22.5573 PRESSAVG: 54000 29.5418 71.0887 55.0743 103.796 2.56028 67.928 47.7546 51.0104 -76.6624 GPRESSAVG: 54000 26.6247 69.0983 61.2678 107.464 2.37886 66.779 39.1856 48.9795 -74.0356 TIMING: 54000 CPU: 161.816, 0.00289718/step Wall: 161.816, 0.00289718/step, 0 hours remaining, 205.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 54000 463.9669 1396.3730 1838.5923 70.0304 -250746.7280 28688.6412 95.1732 0.0000 16669.8189 -201524.1322 145.5817 -218193.9510 -201468.6618 145.7133 -74.0423 -31.3047 529371.5725 -14.8534 -15.0107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 149 TCL: Setting parameter langevinpistontemp to 149 TCL: Running for 600 steps PRESSURE: 54000 -112.24 90.5694 144.29 106.973 -78.4843 71.2985 114.863 53.3883 -29.9546 GPRESSURE: 54000 -42.5614 103.994 139.741 156.703 -29.1109 91.7613 74.3216 72.4979 -21.9643 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 463.9669 1396.3730 1838.5923 70.0304 -250746.7276 28688.6412 95.1732 0.0000 16669.3155 -201524.6351 145.5773 -218193.9506 -201471.6515 145.5773 -73.5595 -31.2122 529371.5725 -73.5595 -31.2122 PRESSURE: 54040 34.8509 138.941 29.9727 142.406 171.959 88.3794 -23.6727 21.2645 -143.425 GPRESSURE: 54040 42.8433 113.052 -30.0897 128.02 217.887 78.3248 70.9165 13.3869 -76.8831 PRESSAVG: 54040 -13.7312 93.1751 42.7604 97.9622 37.1988 37.4564 7.14065 -7.78201 -40.3119 GPRESSAVG: 54040 -16.1936 90.4845 35.6307 99.3814 37.1739 44.5164 10.4049 -10.7186 -39.0009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54040 CPU: 162.224, 0.0028402/step Wall: 162.224, 0.00284021/step, 0.00044181 hours remaining, 205.910156 MB of memory in use. ENERGY: 54040 447.8536 1371.1149 1831.7651 69.2719 -250733.6306 28767.2955 96.8247 0.0000 16659.1752 -201490.3297 145.4887 -218149.5050 -201435.9697 145.9074 21.1285 61.2825 529233.5861 -5.6147 -6.0069 PRESSURE: 54080 -5.45817 -3.80243 113.977 25.574 129.736 -55.7357 73.4853 -57.4875 -197.684 GPRESSURE: 54080 35.3536 11.9256 52.1754 13.0807 163.306 -85.4768 71.342 -42.1251 -159.33 PRESSAVG: 54080 -15.4008 77.6129 82.4771 96.9527 161.594 50.3835 23.55 14.5664 -70.1431 GPRESSAVG: 54080 -17.0106 84.2787 93.2633 90.6357 162.273 56.2851 18.9126 8.92908 -68.857 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54080 CPU: 162.339, 0.00288213/step Wall: 162.339, 0.00288214/step, 0.000416308 hours remaining, 205.910156 MB of memory in use. ENERGY: 54080 456.0407 1372.6917 1822.7397 71.5785 -250581.3211 28629.0890 98.2020 0.0000 16629.4282 -201501.5513 145.2289 -218130.9795 -201449.1801 145.7395 -24.4685 13.1097 529091.9245 25.3500 25.4685 PRESSURE: 54120 -214.744 -15.846 -9.72159 -1.12278 111.066 -34.4301 3.92486 -92.2564 254.235 GPRESSURE: 54120 -180.389 -57.635 -10.8339 67.7462 145.119 24.7113 -10.1149 -143.172 309.136 PRESSAVG: 54120 -109.353 17.0051 85.7062 39.2695 23.6957 46.5278 67.3458 13.9986 42.6913 GPRESSAVG: 54120 -105.356 8.21505 78.5349 49.088 18.617 37.928 65.8943 18.5164 44.4524 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54120 CPU: 162.455, 0.00288043/step Wall: 162.455, 0.00288043/step, 0.000384057 hours remaining, 205.910156 MB of memory in use. ENERGY: 54120 447.5347 1388.2941 1847.4320 69.2585 -250865.3826 28684.7512 91.8810 0.0000 16804.6515 -201531.5796 146.7592 -218336.2311 -201480.6429 145.8696 50.1855 91.2886 529116.3064 -14.3220 -14.0955 PRESSURE: 54160 -116.72 19.1697 37.6807 34.3087 -119.504 -0.46983 115.844 -68.2465 110.999 GPRESSURE: 54160 -80.0798 35.1276 37.9063 43.7701 -42.3003 52.8668 165.862 -97.8575 114.43 PRESSAVG: 54160 -62.3701 76.8792 70.6013 96.5186 133.542 1.88798 115.605 -54.9266 95.6622 GPRESSAVG: 54160 -64.4958 77.7739 69.4966 100.098 138.982 7.82735 119.859 -61.8495 92.7749 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54160 CPU: 162.569, 0.00286515/step Wall: 162.569, 0.00286515/step, 0.000350185 hours remaining, 205.910156 MB of memory in use. ENERGY: 54160 488.7602 1387.0448 1843.8386 76.7668 -250639.4656 28645.7361 96.9079 0.0000 16609.7265 -201490.6848 145.0569 -218100.4113 -201435.7923 145.9922 -41.7416 -2.6501 529741.5100 55.6115 55.7536 PRESSURE: 54200 -217.558 89.7361 62.1354 91.9667 -102.621 -79.989 120.349 -137.217 -9.58496 GPRESSURE: 54200 -221.891 116.422 19.4916 -17.0532 -86.8085 -65.8418 213.146 -84.3608 100.411 PRESSAVG: 54200 -105.698 -69.2673 -0.106122 -64.9808 15.406 -0.696891 73.7357 -61.5687 90.8497 GPRESSAVG: 54200 -110.879 -69.372 1.28544 -66.3965 16.3501 -4.41833 71.387 -51.0119 95.3227 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54200 CPU: 162.684, 0.00287529/step Wall: 162.684, 0.00287529/step, 0.000319477 hours remaining, 205.910156 MB of memory in use. ENERGY: 54200 485.2672 1337.0608 1852.9706 69.7048 -250476.8259 28497.1914 94.2108 0.0000 16663.1626 -201477.2576 145.5235 -218140.4202 -201423.8565 145.3897 -109.9214 -69.4295 530149.8950 0.1858 0.2646 PRESSURE: 54240 70.0063 -77.5314 154.953 -84.9386 133.819 -10.285 146.472 -57.0044 8.10452 GPRESSURE: 54240 111.908 -78.6386 125.687 -62.8065 208.996 -24.5354 203.391 -99.2847 17.6324 PRESSAVG: 54240 -58.0573 54.0933 49.3764 55.6804 82.2041 -20.629 66.4453 -72.3576 -64.5539 GPRESSAVG: 54240 -55.6961 54.4242 41.1723 54.065 81.5208 -16.5914 69.7465 -75.6783 -66.2552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54240 CPU: 162.8, 0.00288795/step Wall: 162.8, 0.00288795/step, 0.000288795 hours remaining, 205.910156 MB of memory in use. ENERGY: 54240 465.7100 1368.0130 1847.5329 64.8541 -250696.9965 28686.6151 90.2346 0.0000 16753.1961 -201420.8406 146.3098 -218174.0367 -201370.8008 146.0261 70.6433 112.8454 529822.8718 -13.4690 -13.4768 PRESSURE: 54280 24.7735 236.701 34.3982 251.522 46.8222 78.059 -21.7154 50.3402 24.0465 GPRESSURE: 54280 64.19 183.975 142.663 171.517 50.1304 -12.7201 -77.0066 85.697 94.9665 PRESSAVG: 54280 67.1482 73.5894 69.1646 70.7993 32.4981 36.1105 45.4005 -4.18359 -53.3462 GPRESSAVG: 54280 66.8427 77.0377 82.492 73.0489 32.8326 27.9991 34.1299 -5.64424 -53.9406 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54280 CPU: 162.915, 0.00289051/step Wall: 162.915, 0.00289051/step, 0.000256934 hours remaining, 205.910156 MB of memory in use. ENERGY: 54280 465.5552 1393.0269 1838.1115 70.0455 -250676.3478 28663.2907 98.1759 0.0000 16747.8194 -201400.3227 146.2629 -218148.1421 -201346.9382 146.2824 31.8807 69.7623 529576.6300 15.4334 15.2449 PRESSURE: 54320 -93.8744 -67.6819 139.443 -34.0164 153.078 -11.9992 62.0343 -69.9216 137.418 GPRESSURE: 54320 -39.6025 -76.4635 192.921 23.8239 216.062 30.6713 -27.3632 -31.7702 141.32 PRESSAVG: 54320 -109.762 -16.6974 112.275 17.7626 68.6505 33.1178 40.8449 -13.6632 13.7108 GPRESSAVG: 54320 -110.34 -11.1147 113.639 16.0955 65.9597 45.7512 44.3017 -16.1136 16.7265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54320 CPU: 163.031, 0.00288514/step Wall: 163.031, 0.00288514/step, 0.0002244 hours remaining, 205.910156 MB of memory in use. ENERGY: 54320 435.1468 1384.6988 1833.6778 80.0341 -250566.3594 28684.7768 97.8710 0.0000 16651.3575 -201398.7966 145.4204 -218050.1541 -201347.4593 146.0178 65.5404 105.9267 529486.3527 -9.1337 -9.2179 PRESSURE: 54360 -224.218 0.447752 5.45186 -5.96684 -193.021 72.1105 -73.7451 -18.9311 -99.16 GPRESSURE: 54360 -178.452 -37.3609 5.64093 -59.1238 -140.443 25.8357 -29.2579 -47.8113 -71.9185 PRESSAVG: 54360 -27.1473 -14.0001 140.846 -3.15781 -13.5184 65.3539 57.595 -10.0809 61.8208 GPRESSAVG: 54360 -26.0574 -23.0931 132.038 -7.77997 -9.85246 60.584 62.7012 -3.58425 57.0667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54360 CPU: 163.145, 0.00284859/step Wall: 163.145, 0.00284859/step, 0.000189906 hours remaining, 205.910156 MB of memory in use. ENERGY: 54360 477.0024 1389.7755 1835.6352 71.0722 -250318.3674 28308.7298 96.0130 0.0000 16713.2272 -201426.9121 145.9608 -218140.1393 -201369.2414 146.2861 -172.1330 -130.2713 529846.7672 7.0517 7.0523 PRESSURE: 54400 -22.9459 4.486 200.523 -30.5919 -66.4255 203.708 129.288 101.115 82.7611 GPRESSURE: 54400 -0.220865 33.5362 250.822 24.9452 -29.5597 170.164 111.623 192.026 150.258 PRESSAVG: 54400 -16.0254 76.2955 55.0777 52.7294 8.85472 202.851 -19.1935 97.5356 61.3003 GPRESSAVG: 54400 -14.7315 72.8901 55.5645 60.0628 2.69063 198.219 -15.156 102.134 66.8777 TIMING: 54400 CPU: 163.259, 0.00286791/step Wall: 163.259, 0.00286791/step, 0.000159328 hours remaining, 205.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 54400 459.1627 1369.7755 1825.7025 66.3655 -250567.0620 28664.4391 93.1632 0.0000 16697.6361 -201390.8174 145.8246 -218088.4536 -201335.4430 146.1161 -2.2034 40.1591 529778.7180 18.0432 18.2789 PRESSURE: 54440 10.2719 119.691 70.8975 102.757 128.552 146.562 76.3 82.6038 36.998 GPRESSURE: 54440 52.0849 35.7474 89.7075 134.354 161.03 101.317 21.5556 51.8428 78.9042 PRESSAVG: 54440 -50.3188 39.8874 117.522 13.6313 -74.2702 120.682 95.0038 29.4136 74.5649 GPRESSAVG: 54440 -53.0198 47.0798 125.515 5.95929 -67.9811 125.53 84.2769 26.383 70.6021 TIMING: 54440 CPU: 163.375, 0.0028902/step Wall: 163.375, 0.0028902/step, 0.000128453 hours remaining, 205.910156 MB of memory in use. ENERGY: 54440 465.2484 1366.7465 1829.6451 72.2881 -250633.0651 28785.6372 93.4263 0.0000 16622.9204 -201397.1531 145.1721 -218020.0735 -201347.5481 146.1147 58.6073 97.3398 529836.6840 -16.6747 -16.7996 PRESSURE: 54480 -73.4723 -56.7581 55.6876 -41.8498 142.472 13.2904 70.2108 -35.9535 -105.961 GPRESSURE: 54480 -14.02 -49.9337 31.846 -56.0946 145.957 -1.30358 118.467 -22.9726 -43.5008 PRESSAVG: 54480 -82.7011 15.6629 50.9407 9.35602 86.1305 62.3671 66.8765 11.224 2.40415 GPRESSAVG: 54480 -82.2926 13.9078 45.1052 6.85449 84.4691 61.0299 75.0627 9.27899 3.73132 TIMING: 54480 CPU: 163.489, 0.00286081/step Wall: 163.489, 0.00286081/step, 9.53603e-05 hours remaining, 205.910156 MB of memory in use. ENERGY: 54480 461.1741 1370.1299 1822.9531 73.1046 -250518.9580 28564.3126 90.2430 0.0000 16738.0826 -201398.9580 146.1778 -218137.0407 -201347.3694 145.9595 -12.3206 29.4786 529432.2950 1.9445 1.9693 PRESSURE: 54520 49.7364 121.667 -17.8703 125.812 52.7691 -89.0506 -55.0149 -105.207 23.6951 GPRESSURE: 54520 97.3963 83.8479 -78.4664 121.657 138.509 -65.8774 36.9459 -124.964 17.2666 PRESSAVG: 54520 37.5453 41.136 53.6638 69.0941 55.7414 -4.1255 36.3391 -32.22 -65.6286 GPRESSAVG: 54520 41.3124 37.879 56.1447 74.2153 51.0748 -0.664441 39.6204 -33.351 -65.2869 TIMING: 54520 CPU: 163.603, 0.00285037/step Wall: 163.603, 0.00285037/step, 6.33416e-05 hours remaining, 205.910156 MB of memory in use. ENERGY: 54520 454.9861 1371.1174 1816.9347 64.9016 -250704.4301 28739.2484 89.9118 0.0000 16794.3384 -201372.9918 146.6691 -218167.3302 -201316.1529 146.2024 42.0669 84.3907 529640.7532 9.2194 9.0335 PRESSURE: 54560 -37.0271 214.06 35.511 184.123 60.9286 -52.5072 -34.243 -19.5508 147.565 GPRESSURE: 54560 -1.88572 207.281 87.9179 141.445 145.186 -29.8681 -94.4966 -20.8142 152.914 PRESSAVG: 54560 -36.2345 130.807 3.49037 104.117 36.2207 -0.314412 -50.0913 8.17405 -89.4199 GPRESSAVG: 54560 -36.1664 142.005 7.26056 96.4341 41.8981 -0.289329 -57.6761 9.34777 -94.1009 TIMING: 54560 CPU: 163.719, 0.00289471/step Wall: 163.719, 0.00289471/step, 3.21635e-05 hours remaining, 205.910156 MB of memory in use. ENERGY: 54560 438.4628 1378.1695 1847.6686 68.6210 -250500.8784 28651.6525 92.0017 0.0000 16700.2124 -201324.0898 145.8471 -218024.3023 -201271.8793 146.0926 57.1556 98.7380 530068.3856 -29.8113 -29.4564 PRESSURE: 54600 -71.3532 211.073 124.992 158.064 27.4873 -71.6921 83.8441 16.9102 73.4736 GPRESSURE: 54600 -39.3052 164.307 99.3237 129.311 106 -53.6328 151.392 41.6589 88.9234 PRESSAVG: 54600 -29.0239 70.3486 58.041 38.0516 39.7598 -49.1413 7.61895 15.957 84.8553 GPRESSAVG: 54600 -30.52 60.8726 55.8407 49.4977 41.5381 -51.5239 10.4242 17.1179 85.1879 TIMING: 54600 CPU: 163.834, 0.00286857/step Wall: 163.834, 0.00286857/step, 0 hours remaining, 205.910156 MB of memory in use. ENERGY: 54600 452.8650 1404.1504 1832.7725 74.6594 -250514.1258 28611.8702 91.5555 0.0000 16787.4989 -201258.7539 146.6094 -218046.2528 -201204.4338 146.6776 9.8692 51.8726 530151.2760 31.8638 32.0687 TCL: Setting parameter langevintemp to 150 TCL: Setting parameter langevinpistontemp to 150 TCL: Running for 600 steps PRESSURE: 54600 -70.6155 212.157 125.453 159.148 27.7386 -70.0049 84.3051 18.5973 76.0504 GPRESSURE: 54600 -39.0353 164.466 99.0254 129.469 106.211 -53.3148 151.094 41.9769 89.1174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 54600 452.8650 1404.1504 1832.7725 74.6594 -250514.1261 28611.8702 91.5555 0.0000 16787.0001 -201259.2529 146.6050 -218046.2531 -201208.0296 146.6050 11.0578 52.0978 530151.2760 11.0578 52.0978 PRESSURE: 54640 -107.673 78.0752 -155.573 -0.115944 59.8196 -37.5905 -195.44 40.5643 124.125 GPRESSURE: 54640 -97.5171 71.2181 -200.831 19.1513 116.113 -29.476 -171.731 58.1003 182.062 PRESSAVG: 54640 -72.0901 197.118 57.7118 126.431 12.1625 -33.8807 7.07309 52.3818 47.7788 GPRESSAVG: 54640 -70.9802 194.786 52.7431 128.019 7.74933 -34.9012 7.31489 47.6527 51.2203 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54640 CPU: 163.956, 0.00287913/step Wall: 163.956, 0.00287912/step, 0.000447864 hours remaining, 205.910156 MB of memory in use. ENERGY: 54640 479.6331 1370.9711 1832.0044 68.1157 -250396.5844 28563.6916 95.7984 0.0000 16726.9676 -201259.4023 146.0808 -217986.3699 -201206.3198 146.4540 25.4237 66.8858 530162.9331 -4.0496 -4.0035 PRESSURE: 54680 -192.808 65.3941 -72.2127 -2.96102 -136.519 75.821 -63.2297 148.718 186.057 GPRESSURE: 54680 -127.983 169.302 -74.5657 -11.1716 -52.1947 129.005 -57.5503 145.252 158.329 PRESSAVG: 54680 -46.1933 154.982 -65.3323 75.6299 -0.491734 -35.7645 -80.0485 47.6561 72.2157 GPRESSAVG: 54680 -48.5968 152.996 -57.5913 79.4196 1.55679 -32.4383 -85.7011 53.3712 71.6632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54680 CPU: 164.071, 0.00287838/step Wall: 164.071, 0.00287838/step, 0.000415766 hours remaining, 205.910156 MB of memory in use. ENERGY: 54680 454.9450 1406.0288 1842.0186 74.3515 -250345.7000 28448.6043 96.0835 0.0000 16767.8572 -201255.8111 146.4379 -218023.6684 -201205.4044 146.4613 -47.7562 -7.2827 530085.9705 8.5102 8.2077 PRESSURE: 54720 -145.54 116.984 105.508 120.236 218.205 26.6178 138.519 32.2228 22.1205 GPRESSURE: 54720 -137.467 149.91 127.311 107.655 293.633 74.5572 112.017 9.52693 61.072 PRESSAVG: 54720 -81.3984 105.656 -13.8328 65.7131 58.4899 43.906 10.0992 85.3492 22.4096 GPRESSAVG: 54720 -80.9851 116.231 -13.6555 52.2866 60.8213 43.3161 12.7802 78.7402 19.3566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54720 CPU: 164.186, 0.00287488/step Wall: 164.186, 0.00287488/step, 0.000383317 hours remaining, 205.910156 MB of memory in use. ENERGY: 54720 459.9719 1394.5423 1835.6455 69.0371 -250412.2749 28543.0173 97.2390 0.0000 16777.6453 -201235.1766 146.5233 -218012.8219 -201181.6179 146.7190 31.5950 72.4128 529912.2282 -0.1663 -0.2691 PRESSURE: 54760 -131.134 71.0347 -68.5052 116.33 -53.4837 171.735 16.6672 118.303 -291.513 GPRESSURE: 54760 -59.66 58.0072 -70.2019 84.0518 -50.5642 171.963 40.6667 109.425 -246.925 PRESSAVG: 54760 -7.80452 25.0812 -52.2194 62.6564 119.697 43.5579 7.17544 26.0571 -78.5146 GPRESSAVG: 54760 -5.86128 17.8095 -50.0824 59.107 115.487 46.6672 5.75039 26.2825 -76.4223 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54760 CPU: 164.301, 0.00288226/step Wall: 164.301, 0.00288226/step, 0.000352276 hours remaining, 205.910156 MB of memory in use. ENERGY: 54760 441.8036 1427.6629 1834.5599 68.3980 -250203.3285 28318.7842 95.9670 0.0000 16777.7924 -201238.3605 146.5246 -218016.1529 -201183.6226 146.3559 -158.7100 -119.0498 529976.5155 11.1261 11.0677 PRESSURE: 54800 -92.5312 69.3347 44.0313 76.9759 135.118 82.0395 75.8795 -34.555 139.855 GPRESSURE: 54800 -29.8523 90.1717 52.1845 72.9831 160.614 15.5376 75.8097 19.1873 169.149 PRESSAVG: 54800 -67.3611 2.51113 95.2351 25.5076 154.576 139.343 164.512 42.689 -21.655 GPRESSAVG: 54800 -68.4602 0.817171 85.6177 32.4386 153.665 135.242 166.979 44.0252 -19.2198 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54800 CPU: 164.417, 0.00289284/step Wall: 164.417, 0.00289284/step, 0.000321427 hours remaining, 205.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 54800 454.9666 1347.9390 1850.7560 74.4764 -250603.1962 28701.2292 95.4250 0.0000 16800.1046 -201278.2993 146.7195 -218078.4039 -201224.3179 146.6477 60.8139 99.9700 529705.3953 21.8533 21.9949 PRESSURE: 54840 -79.7054 -28.0537 115.05 5.71987 281.912 187.429 74.1581 95.2097 154.246 GPRESSURE: 54840 -43.8326 -48.9292 135.344 38.0315 312.202 166.773 73.331 86.4418 207.046 PRESSAVG: 54840 -47.6663 19.553 36.3526 41.5779 -60.6245 148.813 26.9982 43.9692 81.9603 GPRESSAVG: 54840 -50.6382 29.1434 49.0991 38.7311 -57.6988 143.288 24.4915 54.5705 82.0508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54840 CPU: 164.533, 0.00290112/step Wall: 164.533, 0.00290112/step, 0.000290112 hours remaining, 205.910156 MB of memory in use. ENERGY: 54840 464.2298 1369.7422 1847.4730 72.1554 -250648.3522 28740.9572 95.7362 0.0000 16796.7349 -201261.3235 146.6901 -218058.0584 -201206.4591 146.4083 118.8174 158.4718 529143.3346 -8.7768 -8.7621 PRESSURE: 54880 -222.421 102.944 169.162 116.481 -10.773 179.405 101.579 143.018 -110.522 GPRESSURE: 54880 -168.281 70.3575 230.041 161.035 42.8942 122.157 17.2874 183.891 -98.037 PRESSAVG: 54880 -120.231 31.2225 128.034 53.777 97.1362 92.8384 67.3428 32.391 -41.2649 GPRESSAVG: 54880 -114.614 27.0084 124.829 60.9397 94.855 91.7316 69.1648 31.0977 -44.231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54880 CPU: 164.649, 0.00288789/step Wall: 164.649, 0.00288789/step, 0.000256701 hours remaining, 205.910156 MB of memory in use. ENERGY: 54880 482.3166 1384.0832 1843.9436 65.1775 -250395.2611 28520.9854 94.2187 0.0000 16765.2140 -201239.3221 146.4148 -218004.5361 -201187.7170 146.3368 -114.5719 -74.4748 529940.1694 -21.4531 -21.3299 PRESSURE: 54920 -237.536 89.3409 124.963 71.1177 -21.0129 10.3132 76.9132 20.6673 -111.92 GPRESSURE: 54920 -204.568 59.5844 146.974 61.3358 33.8929 19.1023 83.5928 -7.06027 -72.0527 PRESSAVG: 54920 -83.4618 124.842 77.7815 128.685 41.3743 34.8894 20.9348 21.2365 -52.8074 GPRESSAVG: 54920 -85.4442 117.722 73.253 126.602 42.1546 38.4726 15.8416 12.3908 -51.3976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54920 CPU: 164.763, 0.00286625/step Wall: 164.763, 0.00286625/step, 0.00022293 hours remaining, 205.910156 MB of memory in use. ENERGY: 54920 463.7962 1368.2809 1860.4115 67.3654 -250447.5666 28552.6828 87.5218 0.0000 16818.3977 -201229.1103 146.8793 -218047.5081 -201175.4483 146.6694 -123.4896 -80.9094 530158.6129 -31.6316 -31.5624 PRESSURE: 54960 -131.032 52.3476 -5.88558 27.1411 -14.7714 53.6621 -33.4189 80.212 -212.662 GPRESSURE: 54960 -86.0317 47.6274 -36.2092 10.0397 27.778 43.953 6.18478 33.9617 -181.516 PRESSAVG: 54960 -19.6558 83.5214 85.7491 53.4628 111.411 -7.0074 43.6615 11.095 5.7663 GPRESSAVG: 54960 -19.0194 85.3997 78.8928 54.0566 108.934 -6.89269 52.4334 15.9723 6.15085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54960 CPU: 164.878, 0.00287256/step Wall: 164.878, 0.00287256/step, 0.000191504 hours remaining, 205.910156 MB of memory in use. ENERGY: 54960 467.2819 1399.9333 1858.1450 64.3372 -250535.0700 28620.6189 96.1832 0.0000 16789.4666 -201239.1040 146.6266 -218028.5706 -201184.1370 147.1780 -119.4887 -79.9233 529966.4489 32.5072 32.0219 PRESSURE: 55000 -71.9994 128.509 46.5091 104.466 205.439 34.9499 48.0175 13.1734 -1.31799 GPRESSURE: 55000 -18.1135 105.711 82.5489 90.8069 238.48 19.9208 -4.31419 28.1727 35.994 PRESSAVG: 55000 -101.971 39.3667 -41.2144 15.6536 147.037 108.196 -44.6743 114.183 -91.8546 GPRESSAVG: 55000 -103.489 37.5287 -38.871 10.9737 145.48 105.697 -50.9375 108.145 -89.9234 TIMING: 55000 CPU: 164.995, 0.00291031/step Wall: 164.995, 0.00291031/step, 0.000161684 hours remaining, 205.910156 MB of memory in use. ENERGY: 55000 459.3772 1362.4669 1838.5937 68.9491 -250638.7857 28749.0562 94.4995 0.0000 16864.9294 -201200.9137 147.2856 -218065.8431 -201145.9013 146.9416 44.0406 85.4536 529864.9042 -15.5962 -15.9775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55040 -181.253 149.828 -110.955 144.94 180.7 83.2895 -72.5489 50.7166 18.303 GPRESSURE: 55040 -123.538 204.288 -68.2333 136.466 194.153 131.051 -105.346 -6.51552 65.8019 PRESSAVG: 55040 -81.7874 86.1569 -13.1722 75.2927 120.833 92.9083 -0.684341 73.9865 -43.6905 GPRESSAVG: 55040 -81.8258 94.9169 -8.62459 75.5413 125.115 106.994 8.62217 71.653 -48.5752 TIMING: 55040 CPU: 165.508, 0.0128414/step Wall: 165.508, 0.0128414/step, 0.00057073 hours remaining, 205.925781 MB of memory in use. ENERGY: 55040 446.8110 1370.5627 1841.2003 65.9899 -250370.9717 28520.1662 92.3209 0.0000 16850.9151 -201183.0058 147.1632 -218033.9209 -201129.3424 147.0853 5.9164 45.4724 530075.0709 -1.5482 -1.7620 PRESSURE: 55080 50.6706 136.478 -35.5995 122.903 164.753 76.4547 -15.8023 37.8271 127.813 GPRESSURE: 55080 92.0112 141.24 -39.2414 71.2643 237.57 57.8021 -19.2715 12.3878 133.611 PRESSAVG: 55080 -20.7259 72.2427 -57.3289 62.2848 92.4049 90.4584 -9.53715 53.4327 9.47716 GPRESSAVG: 55080 -19.0297 71.5257 -54.6197 62.0916 91.0135 75.4317 -17.8706 56.2027 8.86893 TIMING: 55080 CPU: 165.625, 0.00292622/step Wall: 165.625, 0.00292622/step, 9.75408e-05 hours remaining, 205.925781 MB of memory in use. ENERGY: 55080 472.4603 1345.8428 1832.1699 71.3152 -250351.7285 28523.1712 88.2634 0.0000 16884.2339 -201134.2719 147.4542 -218018.5058 -201078.2089 147.2086 114.4122 154.3976 529614.9064 27.0521 26.9509 PRESSURE: 55120 -248.418 12.955 119.719 -3.2874 -61.7312 49.0045 70.436 32.611 -209.129 GPRESSURE: 55120 -197.629 32.6445 126.483 -42.0067 -65.0859 75.1539 118.718 30.8318 -133.007 PRESSAVG: 55120 -23.359 73.0676 76.2812 51.9504 -18.3805 121.606 59.0779 82.1611 -25.1113 GPRESSAVG: 55120 -21.5029 71.5325 72.2169 53.7024 -19.2174 123.447 62.3892 89.8998 -25.9222 TIMING: 55120 CPU: 165.74, 0.00286313/step Wall: 165.74, 0.00286313/step, 6.36252e-05 hours remaining, 205.925781 MB of memory in use. ENERGY: 55120 475.1757 1363.7213 1845.2902 67.0364 -250257.3803 28458.2657 94.3720 0.0000 16836.8033 -201116.7157 147.0400 -217953.5190 -201060.0142 146.9660 -173.0927 -131.9073 530688.4078 -22.2836 -22.2142 PRESSURE: 55160 -140.276 7.81899 136.064 -27.4667 43.664 163.891 53.9903 228.34 -181.783 GPRESSURE: 55160 -124.489 -10.9266 97.7641 4.75827 134.516 142.891 98.2009 165.842 -161.063 PRESSAVG: 55160 -43.9622 95.6824 141.332 75.9059 90.0343 90.3735 75.3113 127.5 -68.097 GPRESSAVG: 55160 -44.8289 94.4744 145.445 74.4092 88.174 96.4165 69.8556 117.728 -65.9582 TIMING: 55160 CPU: 165.856, 0.00291314/step Wall: 165.856, 0.00291314/step, 3.23682e-05 hours remaining, 205.925781 MB of memory in use. ENERGY: 55160 453.0675 1393.1634 1833.6389 72.6332 -250434.3701 28570.0665 96.7702 0.0000 16909.8344 -201105.1961 147.6778 -218015.0305 -201052.7342 147.1419 -92.7984 -50.3452 530380.0750 -7.3416 -7.5377 PRESSURE: 55200 -54.73 196.323 115.918 156.022 287.353 129.948 40.3787 166.399 122.31 GPRESSURE: 55200 -14.7842 229.368 76.7271 180.227 319.502 171.664 32.1867 142.643 169.864 PRESSAVG: 55200 -139.697 64.3631 83.8828 23.6937 113 94.4739 3.47299 150.207 134.163 GPRESSAVG: 55200 -138.279 62.7053 76.7273 23.7468 116.654 95.5307 6.96233 158.038 129.862 TIMING: 55200 CPU: 165.971, 0.00287731/step Wall: 165.971, 0.00287731/step, 0 hours remaining, 205.925781 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: 55200 470.5335 1388.2129 1831.6872 70.2443 -250610.0443 28703.6565 88.8289 0.0000 16946.9688 -201109.9121 148.0021 -218056.8810 -201058.8393 147.7744 118.3110 158.1940 529775.0060 35.8220 36.0789 TCL: Setting parameter langevintemp to 151 TCL: Setting parameter langevinpistontemp to 151 TCL: Running for 600 steps PRESSURE: 55200 -55.663 197.419 114.332 157.117 289.65 129.2 38.7922 165.65 121.852 GPRESSURE: 55200 -15.0758 229.098 76.654 179.956 319.644 171.819 32.1131 142.797 170.105 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 470.5335 1388.2129 1831.6872 70.2443 -250610.0440 28703.6565 88.8289 0.0000 16946.4578 -201110.4229 147.9976 -218056.8807 -201059.6989 147.9976 118.6131 158.2242 529775.0060 118.6131 158.2242 PRESSURE: 55240 -1.74774 68.2823 43.1338 7.70231 20.8783 45.2078 4.65591 77.3729 83.5225 GPRESSURE: 55240 25.7588 68.7966 14.4297 -5.88222 69.6059 20.99 11.5084 90.1645 129.608 PRESSAVG: 55240 -41.998 109.444 140.67 57.6324 89.276 35.5512 76.353 62.8247 -53.3135 GPRESSAVG: 55240 -45.3762 110.331 144.298 60.6884 88.6578 39.1652 76.9229 54.9956 -48.3185 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55240 CPU: 166.093, 0.00287234/step Wall: 166.093, 0.00287234/step, 0.000446809 hours remaining, 205.925781 MB of memory in use. ENERGY: 55240 465.1372 1386.6684 1842.7789 66.6514 -250466.4268 28658.5440 89.1624 0.0000 16880.2330 -201077.2516 147.4193 -217957.4845 -201025.4685 147.4380 34.2177 74.9909 529690.2406 -2.0118 -1.6790 PRESSURE: 55280 -105.819 181.457 157.669 141.584 164.763 -152.56 104.673 -95.9459 -150.231 GPRESSURE: 55280 -60.6987 204.708 24.7689 90.5415 252.772 -174.777 143.171 -98.3932 -158.56 PRESSAVG: 55280 -64.6125 125.637 23.2491 70.6689 75.0027 24.6502 -18.797 71.9273 9.09758 GPRESSAVG: 55280 -62.6269 129.738 28.3536 70.6796 76.3338 20.9571 -25.2612 76.0689 6.10203 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55280 CPU: 166.208, 0.00287449/step Wall: 166.208, 0.00287449/step, 0.000415204 hours remaining, 205.925781 MB of memory in use. ENERGY: 55280 474.0323 1347.4569 1840.7843 65.4667 -250352.6590 28552.4373 88.2176 0.0000 16945.1208 -201039.1430 147.9860 -217984.2638 -200984.5826 147.2728 -30.4288 11.1714 529686.9872 6.4959 6.6030 PRESSURE: 55320 -294.912 118.335 126.031 115.872 -119.996 -53.4154 102.038 56.8529 -120.641 GPRESSURE: 55320 -250.407 140.301 88.3374 108.312 -94.5852 -106.475 91.0203 108.388 -69.5039 PRESSAVG: 55320 -110.025 116.343 188.51 92.3357 77.8991 -54.6042 148.855 27.3607 -36.5803 GPRESSAVG: 55320 -109.672 110.333 190.475 92.5218 79.8749 -61.5337 148.753 35.5099 -38.4568 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55320 CPU: 166.323, 0.00288401/step Wall: 166.323, 0.00288401/step, 0.000384535 hours remaining, 205.925781 MB of memory in use. ENERGY: 55320 462.0481 1372.8516 1834.8678 68.0495 -250093.3505 28303.8447 90.0986 0.0000 16898.0190 -201063.5711 147.5746 -217961.5902 -201007.0313 147.6293 -178.5162 -138.1655 529911.9331 -22.9022 -22.7514 PRESSURE: 55360 -241.579 -7.09122 73.1488 62.8971 -4.52151 -62.5636 67.0112 63.4765 -216.031 GPRESSURE: 55360 -190.203 11.8461 52.3254 -24.4446 8.15925 -57.7735 133.874 120.817 -165.457 PRESSAVG: 55360 -27.3017 27.7689 76.2037 73.1189 107.128 -104.858 53.6692 23.6833 -102.091 GPRESSAVG: 55360 -30.9495 33.0313 71.5146 67.8713 107.106 -100.381 60.5539 20.4741 -98.5045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55360 CPU: 166.438, 0.00287081/step Wall: 166.438, 0.00287081/step, 0.000350876 hours remaining, 205.925781 MB of memory in use. ENERGY: 55360 492.5033 1342.4451 1841.7547 62.9726 -250164.1110 28339.0158 89.5688 0.0000 16925.8867 -201069.9641 147.8180 -217995.8507 -201012.6631 147.6517 -154.0439 -115.8336 530231.6020 -7.4217 -7.4492 PRESSURE: 55400 -102.423 46.8914 69.8647 140.116 55.7456 -228.945 98.1556 -122.516 -258.497 GPRESSURE: 55400 -104.206 67.1692 44.8473 143.502 123.33 -257.193 117.216 -96.6158 -206.296 PRESSAVG: 55400 -133.027 -56.61 105.1 36.9716 163.026 -107.139 121.656 6.5641 -0.686172 GPRESSAVG: 55400 -130.698 -58.2996 103.897 34.4231 160.639 -103.398 117.839 3.19069 -0.0736593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55400 CPU: 166.556, 0.00293352/step Wall: 166.556, 0.00293352/step, 0.000325947 hours remaining, 205.925781 MB of memory in use. ENERGY: 55400 478.6255 1374.3315 1836.1915 75.2269 -250240.2689 28440.8236 94.3253 0.0000 16871.2585 -201069.4861 147.3409 -217940.7446 -201014.7007 147.0071 -101.7247 -62.3906 530137.1260 9.7709 9.9558 PRESSURE: 55440 -148.053 -26.5644 14.2912 41.2668 14.5225 -36.7937 -2.60266 41.3596 -86.0298 GPRESSURE: 55440 -70.1044 14.5096 -33.167 51.1589 58.0512 -18.2933 50.3876 99.0326 -90.5481 PRESSAVG: 55440 -52.5851 50.232 116.536 127.899 78.8519 -79.7886 123.136 14.0851 -33.0009 GPRESSAVG: 55440 -54.6227 46.8152 110.671 134.03 79.6558 -80.1346 127.406 9.70108 -32.321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55440 CPU: 166.672, 0.00292133/step Wall: 166.672, 0.00292133/step, 0.000292133 hours remaining, 205.925781 MB of memory in use. ENERGY: 55440 457.2767 1366.1143 1842.5061 66.4357 -250387.9540 28636.4964 96.0362 0.0000 16897.8550 -201025.2336 147.5732 -217923.0886 -200973.8248 147.5876 -73.1868 -34.2004 530216.0040 -2.2447 -2.4293 PRESSURE: 55480 86.1405 72.272 68.8024 97.5776 75.6384 -47.0707 -0.49975 15.2334 61.5229 GPRESSURE: 55480 132.026 65.6215 69.0189 123.978 113.512 -42.1006 -14.2228 -44.2576 96.8058 PRESSAVG: 55480 34.7782 70.0076 -1.65153 110.27 -7.79456 12.8129 -50.64 85.9993 -12.2854 GPRESSAVG: 55480 35.8361 67.8742 6.66334 110.684 -7.34083 15.6361 -57.5699 87.3002 -13.8253 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55480 CPU: 166.788, 0.00289435/step Wall: 166.788, 0.00289435/step, 0.000257275 hours remaining, 205.925781 MB of memory in use. ENERGY: 55480 456.1073 1384.9566 1846.7096 71.9329 -250644.8830 28837.1574 102.2522 0.0000 16951.4571 -200994.3099 148.0413 -217945.7671 -200940.2292 147.8640 74.4339 114.1143 530051.0956 4.8994 4.8900 PRESSURE: 55520 96.6298 1.31859 11.2505 -35.5943 -155.155 155.565 -40.582 199.498 239.954 GPRESSURE: 55520 137.695 -28.3936 45.4441 37.0741 -118.739 111.574 -62.7745 196.727 275.708 PRESSAVG: 55520 -20.2875 -3.28749 30.3953 -5.79971 -38.4202 81.1018 -36.4227 139.38 84.8439 GPRESSAVG: 55520 -17.4207 3.80274 26.5553 -10.2871 -45.2852 80.1975 -35.3227 141.196 89.9713 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55520 CPU: 166.903, 0.00287973/step Wall: 166.903, 0.00287973/step, 0.000223979 hours remaining, 205.925781 MB of memory in use. ENERGY: 55520 455.7166 1375.0533 1830.7717 71.3272 -250493.5639 28676.4311 94.5269 0.0000 17012.5593 -200977.1779 148.5749 -217989.7371 -200918.0186 147.8303 60.4763 98.2211 530131.4244 8.7121 9.0885 PRESSURE: 55560 -186.701 115.212 -7.39562 16.6826 73.0393 -33.6201 -100.742 -19.0736 12.0429 GPRESSURE: 55560 -127.748 109.435 4.90911 46.3615 69.2157 -69.5857 -113.784 8.96518 69.1539 PRESSAVG: 55560 -80.7037 44.848 74.2381 -30.6851 -17.6997 -4.14734 -6.43004 21.7233 104.573 GPRESSAVG: 55560 -79.2013 40.1175 71.4772 -26.9526 -17.6782 -11.3986 -4.63718 23.9504 102.029 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55560 CPU: 167.019, 0.00289571/step Wall: 167.019, 0.00289571/step, 0.000193047 hours remaining, 205.925781 MB of memory in use. ENERGY: 55560 454.0636 1335.3212 1843.0621 74.6785 -250274.2380 28506.0954 95.4218 0.0000 16986.1564 -200979.4389 148.3443 -217965.5954 -200925.9048 147.8604 -33.8730 3.5404 530295.4826 2.0565 1.7164 PRESSURE: 55600 -77.3695 33.3399 294.898 -49.1088 -53.1208 150.76 172.402 128.087 -52.4866 GPRESSURE: 55600 -40.8816 17.0628 272.642 -93.6969 -19.5078 182.436 174.369 94.396 -14.8677 PRESSAVG: 55600 -69.95 79.7456 103.48 -12.4075 61.097 65.1355 -1.71775 53.0593 28.8652 GPRESSAVG: 55600 -72.8733 84.8085 106.248 -9.73138 63.258 67.6361 -5.02344 49.0891 28.9434 TIMING: 55600 CPU: 167.134, 0.00286961/step Wall: 167.134, 0.00286961/step, 0.000159423 hours remaining, 205.925781 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: 55600 459.2227 1356.7687 1845.7214 62.0682 -250499.9652 28673.0894 98.8618 0.0000 17038.2585 -200965.9745 148.7993 -218004.2331 -200914.2029 148.0704 -60.9923 -25.0857 530818.6785 6.6707 6.4427 PRESSURE: 55640 -102.837 -37.2132 59.2958 -112.648 25.5221 19.8338 -40.3028 29.7035 -32.1851 GPRESSURE: 55640 -43.6906 3.93855 2.97954 -82.5886 86.1518 17.3982 -9.89049 7.90028 -19.6738 PRESSAVG: 55640 -95.0823 40.4711 147.894 -40.4257 -31.5173 43.1 25.0419 39.0739 53.8629 GPRESSAVG: 55640 -92.5685 33.4962 149.965 -45.6689 -29.925 42.8475 28.454 42.515 50.439 TIMING: 55640 CPU: 167.25, 0.002907/step Wall: 167.25, 0.002907/step, 0.0001292 hours remaining, 205.925781 MB of memory in use. ENERGY: 55640 472.8702 1358.0031 1836.8880 69.4727 -250414.3778 28626.0090 95.4502 0.0000 17033.4378 -200922.2469 148.7572 -217955.6847 -200867.3192 148.2831 -36.5001 7.5958 530822.2044 -24.2455 -24.0182 PRESSURE: 55680 -40.9106 111.962 41.2304 98.9222 39.5866 -23.1676 46.3895 -11.3829 -125.572 GPRESSURE: 55680 -4.19119 121.753 53.0601 51.4112 94.3565 -85.5662 59.7598 -9.4884 -104.571 PRESSAVG: 55680 2.28792 48.1398 117.24 -0.915474 39.548 -65.4048 75.0562 -35.4477 -1.08615 GPRESSAVG: 55680 1.00584 53.4103 115.701 3.71435 40.9055 -70.6883 77.1865 -35.4662 -1.93822 TIMING: 55680 CPU: 167.365, 0.00285662/step Wall: 167.365, 0.00285662/step, 9.52207e-05 hours remaining, 205.925781 MB of memory in use. ENERGY: 55680 456.9051 1341.0124 1861.2752 69.9430 -250057.3106 28374.3694 92.7506 0.0000 16937.3151 -200923.7399 147.9178 -217861.0550 -200869.4650 148.0950 -42.2987 -4.8018 530761.9061 13.5832 13.3244 PRESSURE: 55720 -178.896 -56.179 141.627 2.65667 -156.721 -8.16135 156.419 -22.4724 16.6616 GPRESSURE: 55720 -159.691 -42.065 164.841 8.95146 -117.45 -15.5306 150.196 -38.7717 81.0853 PRESSAVG: 55720 -33.9749 88.042 57.4736 109.15 -4.42646 -69.0249 64.2992 -77.4456 26.335 GPRESSAVG: 55720 -35.9305 84.6845 63.5508 109.36 -1.85021 -73.5133 66.7771 -77.7261 26.3165 TIMING: 55720 CPU: 167.479, 0.00285944/step Wall: 167.479, 0.00285944/step, 6.35431e-05 hours remaining, 205.925781 MB of memory in use. ENERGY: 55720 449.2371 1380.3373 1838.4970 68.5457 -250136.1174 28505.4578 90.5833 0.0000 16910.7538 -200892.7054 147.6858 -217803.4592 -200842.7865 148.3505 -106.3183 -65.3518 530552.6575 -4.0221 -3.8214 PRESSURE: 55760 -112.149 -61.582 52.0133 27.4036 -19.668 38.2646 59.0423 80.1776 -186.348 GPRESSURE: 55760 -97.8198 -68.8275 109.527 19.7266 0.36784 16.6041 48.4655 104.403 -106.013 PRESSAVG: 55760 -77.4981 -78.3581 95.8161 6.70783 -54.2126 -9.99079 110.717 8.38525 122.256 GPRESSAVG: 55760 -77.1394 -78.6914 93.263 0.236115 -56.1761 1.13655 105.799 11.9212 124.721 TIMING: 55760 CPU: 167.595, 0.00290955/step Wall: 167.595, 0.00290955/step, 3.23283e-05 hours remaining, 205.925781 MB of memory in use. ENERGY: 55760 461.8895 1399.6421 1828.5768 62.9293 -250080.1902 28366.2675 93.6842 0.0000 16970.7294 -200896.4714 148.2096 -217867.2007 -200842.4997 148.2512 -106.0552 -67.8216 530780.8247 -3.1516 -2.8647 PRESSURE: 55800 -90.9845 -53.5871 -55.7899 0.533883 180.492 -73.4043 -36.4339 -40.6056 -158.85 GPRESSURE: 55800 -32.6388 2.20575 -63.501 21.2918 188.431 -101.012 -69.5822 11.7635 -97.1886 PRESSAVG: 55800 -123.24 -12.5046 17.8083 59.9768 135.818 -44.7443 35.3167 -1.63522 -24.4672 GPRESSAVG: 55800 -121.69 -4.99487 20.338 64.329 132.878 -45.0321 30.8639 -2.75036 -22.4848 TIMING: 55800 CPU: 167.709, 0.00284993/step Wall: 167.709, 0.00284993/step, 0 hours remaining, 205.925781 MB of memory in use. ENERGY: 55800 484.0078 1384.3603 1841.7778 73.6236 -250344.1633 28542.3520 91.6578 0.0000 17026.1062 -200900.2778 148.6932 -217926.3840 -200847.8016 148.8562 -23.1140 19.5344 530243.5777 -3.9631 -3.7659 TCL: Setting parameter langevintemp to 152 TCL: Setting parameter langevinpistontemp to 152 TCL: Running for 600 steps PRESSURE: 55800 -90.99 -55.2328 -53.7266 -1.11172 182.418 -71.0351 -34.3705 -38.236 -159.071 GPRESSURE: 55800 -32.8523 2.00352 -63.6092 21.0896 188.159 -100.614 -69.6904 12.162 -97.0134 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 55800 484.0078 1384.3603 1841.7778 73.6236 -250344.1629 28542.3519 91.6578 0.0000 17025.6013 -200900.7824 148.6888 -217926.3837 -200847.6842 148.6888 -22.5476 19.4311 530243.5777 -22.5476 19.4311 PRESSURE: 55840 -226.194 25.3697 27.8495 86.4352 -14.6312 96.4678 -1.14142 120.055 -34.6527 GPRESSURE: 55840 -175.772 95.3546 -21.2892 40.6398 11.4104 -7.09449 66.5565 150.749 2.79112 PRESSAVG: 55840 -66.1911 17.4046 46.6957 69.7341 85.1762 25.2037 39.4269 65.4949 -16.0901 GPRESSAVG: 55840 -69.2717 20.1079 42.7666 67.9375 85.9242 21.6969 43.4503 68.1091 -13.9256 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55840 CPU: 167.832, 0.00290594/step Wall: 167.832, 0.00290594/step, 0.000452035 hours remaining, 205.925781 MB of memory in use. ENERGY: 55840 470.5398 1408.4562 1833.3714 70.5161 -250324.0729 28555.0119 97.4517 0.0000 16943.8770 -200944.8488 147.9751 -217888.7257 -200896.9542 148.1261 -91.8260 -53.8569 530216.1984 0.9650 0.9090 PRESSURE: 55880 36.8558 -99.1994 118.973 -55.6296 -22.504 -13.6626 21.7548 -13.1773 -41.448 GPRESSURE: 55880 104.184 -86.2604 154.36 -16.0977 5.07762 -9.8151 -2.23371 -64.9347 -19.5946 PRESSAVG: 55880 -8.11293 -40.6483 33.9021 16.2195 44.069 79.2114 -23.8146 63.5242 -36.7429 GPRESSAVG: 55880 -3.92527 -47.4069 30.5568 16.4706 44.9634 81.4613 -21.5417 62.9373 -41.7587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55880 CPU: 167.95, 0.00293816/step Wall: 167.95, 0.00293816/step, 0.000424401 hours remaining, 205.925781 MB of memory in use. ENERGY: 55880 463.6337 1395.3287 1835.0582 65.5062 -250362.4982 28519.6788 99.6669 0.0000 17057.4552 -200926.1705 148.9670 -217983.6257 -200869.7395 148.4506 -9.0321 29.8891 529857.1529 -0.2623 -0.2402 PRESSURE: 55920 -104.439 4.33007 99.6903 -15.1304 70.6764 -12.1734 -4.61405 64.2019 62.3367 GPRESSURE: 55920 -36.211 -22.4728 32.4405 11.4648 63.2343 -22.6039 73.6137 40.291 118.546 PRESSAVG: 55920 -35.9766 32.5829 167.827 47.2745 83.4893 -104.503 66.6437 -52.2968 -37.1241 GPRESSAVG: 55920 -37.7501 35.0293 165.1 47.8161 84.2439 -105.776 66.2971 -50.5815 -36.0414 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55920 CPU: 168.066, 0.00289652/step Wall: 168.066, 0.00289652/step, 0.000386203 hours remaining, 205.925781 MB of memory in use. ENERGY: 55920 454.7319 1390.0992 1841.3901 73.7564 -250382.6714 28595.9131 95.6559 0.0000 17023.8828 -200907.2419 148.6738 -217931.1247 -200852.4852 148.0900 9.5246 48.5230 529879.1819 3.4629 3.4841 PRESSURE: 55960 -37.8274 -21.8568 9.47957 -78.553 50.2743 -47.3883 -47.7287 20.1691 -110.438 GPRESSURE: 55960 39.5957 -6.20683 51.3266 -102.001 79.4177 -19.9938 -96.5796 -1.77098 -99.7268 PRESSAVG: 55960 33.0244 56.351 56.6777 7.97692 54.6179 -47.14 -23.8964 37.5476 3.89579 GPRESSAVG: 55960 33.2495 45.9762 65.4952 11.5137 55.8657 -43.0263 -30.3163 27.8743 1.77072 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55960 CPU: 168.181, 0.00289148/step Wall: 168.181, 0.00289148/step, 0.000353403 hours remaining, 205.925781 MB of memory in use. ENERGY: 55960 466.7588 1404.9157 1839.2438 72.2313 -250307.2572 28557.6053 92.5832 0.0000 17037.4444 -200836.4748 148.7922 -217873.9192 -200782.9806 148.2509 -32.6638 6.4289 530102.6753 30.5127 30.2953 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 -177.491 80.6375 204.949 40.184 -94.6621 142.224 157.639 106.935 35.3526 GPRESSURE: 56000 -139.143 60.7637 217.898 10.9922 -53.3202 155.536 88.5113 94.628 71.2006 PRESSAVG: 56000 -33.0925 43.4904 93.1144 -0.981556 -46.8572 17.0245 43.5116 36.0496 59.374 GPRESSAVG: 56000 -34.9669 48.3449 94.0705 -6.11825 -47.9322 17.3262 44.1674 37.4128 61.9537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56000 CPU: 168.326, 0.00361216/step Wall: 168.326, 0.00361216/step, 0.000401351 hours remaining, 205.925781 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: 56000 463.1361 1378.2644 1839.8583 67.3980 -250202.2058 28405.1768 87.7679 0.0000 17106.9994 -200853.6047 149.3997 -217960.6041 -200798.2135 148.8702 -78.9335 -40.4208 530604.1632 -6.8586 -6.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 PRESSURE: 56040 -89.881 13.8204 34.3504 -11.6138 -90.6142 95.7253 -23.5735 68.7912 16.4705 GPRESSURE: 56040 -40.9188 -1.46474 -6.32208 -43.6058 -34.7501 44.2265 -35.8332 144.961 29.23 PRESSAVG: 56040 -24.1626 77.1581 21.4741 46.0936 14.9237 65.0132 -22.2753 16.4339 47.5042 GPRESSAVG: 56040 -23.1963 83.0237 18.9868 46.3734 14.5264 53.262 -17.2944 21.5999 47.58 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56040 CPU: 168.444, 0.00294339/step Wall: 168.443, 0.00294339/step, 0.000294339 hours remaining, 205.925781 MB of memory in use. ENERGY: 56040 450.3833 1366.1943 1842.0713 63.9937 -250047.5738 28422.9945 93.1905 0.0000 16957.2397 -200851.5065 148.0918 -217808.7462 -200796.3941 148.6189 -54.6749 -15.4796 530458.6313 12.7551 12.9700 PRESSURE: 56080 -11.5243 -0.194907 35.2707 25.047 214.196 125.783 -15.4749 115.804 -14.0764 GPRESSURE: 56080 53.4334 -51.2752 -15.9495 103.091 244.492 114.173 -29.1001 122.686 5.3651 PRESSAVG: 56080 -86.5521 45.9145 77.2924 39.8767 123.477 55.1924 7.95236 29.3328 -77.6722 GPRESSAVG: 56080 -86.4705 36.8599 82.0662 49.1939 122.496 61.5575 0.591281 22.1739 -76.2442 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56080 CPU: 168.559, 0.00288521/step Wall: 168.559, 0.00288521/step, 0.000256463 hours remaining, 205.925781 MB of memory in use. ENERGY: 56080 473.1297 1375.0412 1851.0664 70.1946 -250270.0645 28609.9553 94.7584 0.0000 16955.7725 -200840.1464 148.0790 -217795.9189 -200785.6034 148.2855 62.8650 101.0968 529672.2070 -13.5825 -13.4062 PRESSURE: 56120 -387.665 -54.3025 136.465 1.34217 39.0002 -91.9003 75.2459 -35.5812 -284.207 GPRESSURE: 56120 -308.696 -77.7188 142.806 37.1425 60.9457 -20.9041 72.4223 -88.6385 -264.386 PRESSAVG: 56120 -67.8866 50.1287 53.1954 94.319 190.594 -7.86903 3.32035 21.8539 -12.0323 GPRESSAVG: 56120 -65.5979 57.6234 43.5811 87.1385 188.295 -4.42909 13.8436 20.6747 -11.9647 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56120 CPU: 168.673, 0.00285903/step Wall: 168.673, 0.00285903/step, 0.000222369 hours remaining, 205.925781 MB of memory in use. ENERGY: 56120 466.1288 1376.8039 1838.5824 65.6917 -249947.3213 28233.7552 95.5541 0.0000 17041.7201 -200829.0850 148.8296 -217870.8051 -200774.1073 148.4927 -210.9571 -170.7123 530513.6741 36.8918 36.9110 PRESSURE: 56160 72.9187 -32.5218 -9.26803 29.8552 76.0419 -104.135 -38.0126 -37.8009 -78.668 GPRESSURE: 56160 117.671 -58.1273 -4.89067 64.1661 88.7072 -160.746 -45.5644 -10.5254 -14.6999 PRESSAVG: 56160 -31.6325 -77.7614 7.4594 -7.3345 85.4821 -110.078 -40.8811 -33.7065 -65.6068 GPRESSAVG: 56160 -30.7052 -80.9283 7.56021 -2.84054 86.1096 -113.845 -40.9449 -28.574 -67.1958 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56160 CPU: 168.788, 0.00287957/step Wall: 168.788, 0.00287958/step, 0.000191972 hours remaining, 205.925781 MB of memory in use. ENERGY: 56160 469.5813 1356.1554 1850.9612 68.2049 -250279.1491 28557.8883 95.7226 0.0000 17066.0217 -200814.6137 149.0418 -217880.6354 -200758.2963 148.5072 23.4308 63.8927 529939.4679 -3.9190 -3.9304 PRESSURE: 56200 -199.005 42.9246 -135.575 57.3778 9.68019 42.6512 -130.149 112.641 -10.8556 GPRESSURE: 56200 -215.934 62.8394 -105.936 31.8878 103.535 41.6768 -108.342 121.539 30.8534 PRESSAVG: 56200 34.4496 46.0682 -33.6927 84.7685 88.4276 68.1744 -46.4687 120.721 -117.812 GPRESSAVG: 56200 34.0933 44.5304 -32.6085 78.6063 91.1486 66.8112 -49.9457 127.398 -120.291 TIMING: 56200 CPU: 168.905, 0.00290988/step Wall: 168.905, 0.00290988/step, 0.00016166 hours remaining, 205.925781 MB of memory in use. ENERGY: 56200 453.3148 1377.1860 1865.0480 71.0092 -250063.3575 28389.6024 92.8506 0.0000 17013.0590 -200801.2876 148.5793 -217814.3466 -200748.6587 148.5601 -66.7269 -27.1818 530606.1899 1.6883 1.6503 LDB: ============= START OF LOAD BALANCING ============== 172.595 LDB: ============== END OF LOAD BALANCING =============== 172.595 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 172.597 PRESSURE: 56240 -59.9655 14.2218 -96.8627 11.1504 -52.0865 188.105 -48.4694 209.815 -80.231 GPRESSURE: 56240 -31.6195 3.97962 -36.3122 62.4011 -1.28069 120.341 -112.605 182.274 -28.5369 PRESSAVG: 56240 -6.8121 21.3528 -2.07246 26.5043 31.3909 48.7106 33.8524 94.4349 14.7844 GPRESSAVG: 56240 -8.05251 26.1336 -2.51055 28.2867 27.4975 49.1391 33.8925 83.7004 19.8506 TIMING: 56240 CPU: 169.023, 0.0029661/step Wall: 169.023, 0.0029661/step, 0.000131827 hours remaining, 207.031250 MB of memory in use. ENERGY: 56240 466.2740 1398.9296 1827.4554 71.5489 -250092.8733 28383.7042 95.3315 0.0000 17057.9125 -200791.7171 148.9710 -217849.6296 -200737.6413 149.3172 -64.0943 -20.4790 530459.2041 13.1211 13.0985 PRESSURE: 56280 56.6259 142.804 70.1299 105.091 -70.2824 53.2135 112.167 50.4868 4.28517 GPRESSURE: 56280 84.8436 86.0388 44.9813 136.606 -25.7223 30.0047 184.299 82.5059 34.646 PRESSAVG: 56280 -53.9544 106.791 -20.0817 82.3135 17.6122 83.3878 25.4231 95.4667 -68.6461 GPRESSAVG: 56280 -55.9149 99.7978 -15.7931 87.0781 22.5992 84.8987 25.8592 96.6905 -72.5327 TIMING: 56280 CPU: 169.141, 0.00293078/step Wall: 169.141, 0.00293078/step, 9.76927e-05 hours remaining, 207.285156 MB of memory in use. ENERGY: 56280 466.4978 1388.1401 1822.7478 69.9546 -250161.7117 28518.2317 93.3742 0.0000 17037.5667 -200765.1989 148.7933 -217802.7655 -200712.4154 148.9364 -3.1238 31.2558 529855.6682 -34.9961 -35.2828 LDB: ============= START OF LOAD BALANCING ============== 172.89 LDB: Largest compute 4827 load 0.028051 is 24.5% of average load 0.114558 LDB: Average compute 0.001697 is 1.5% of average load 0.114558 LDB: TIME 172.892 LOAD: AVG 0.114558 MAX 0.16453 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.285 MB LDB: TIME 172.892 LOAD: AVG 0.114558 MAX 0.16453 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: TIME 172.893 LOAD: AVG 0.114558 MAX 0.16453 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: ============== END OF LOAD BALANCING =============== 172.895 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 172.899 PRESSURE: 56320 -120.834 -14.5909 99.9126 -35.9369 -139.469 76.9415 50.3721 57.2396 -64.6219 GPRESSURE: 56320 -84.2959 38.3834 168.243 -10.8021 -103.093 94.6913 -74.8036 59.0021 -22.8516 PRESSAVG: 56320 -5.37032 40.9164 13.3356 7.9042 70.5732 100.042 3.74192 87.1363 -57.2938 GPRESSAVG: 56320 -7.68049 46.4589 17.5192 4.59488 71.0004 92.1188 -1.19743 94.12 -56.5212 TIMING: 56320 CPU: 169.269, 0.00319757/step Wall: 169.269, 0.00319757/step, 7.10571e-05 hours remaining, 206.332031 MB of memory in use. ENERGY: 56320 465.8598 1375.5649 1840.7861 73.8555 -249960.5038 28301.4941 90.2405 0.0000 17107.6554 -200705.0474 149.4054 -217812.7027 -200650.7490 148.7677 -108.3081 -70.0802 530119.2708 2.6364 2.2662 PRESSURE: 56360 -379.609 3.28961 52.5524 -8.45445 -166.681 149.278 -29.6094 102.76 -99.2909 GPRESSURE: 56360 -340.94 27.138 75.2243 7.37273 -129.674 202.349 -67.5721 101.759 -59.8826 PRESSAVG: 56360 0.665656 82.7192 87.3762 67.8358 22.7211 135.732 20.8402 104.729 50.9577 GPRESSAVG: 56360 3.34157 77.559 82.7921 68.6274 15.8863 145.609 24.1345 102.771 55.9656 TIMING: 56360 CPU: 169.384, 0.00287462/step Wall: 169.384, 0.00287462/step, 3.19402e-05 hours remaining, 206.332031 MB of memory in use. ENERGY: 56360 459.5566 1380.7069 1850.3999 67.0619 -249765.2578 28188.4332 94.3301 0.0000 17025.6983 -200699.0709 148.6897 -217724.7692 -200644.0768 149.0258 -215.1937 -176.8320 530693.8945 24.7815 25.0645 PRESSURE: 56400 -100.055 180.178 52.8626 177.895 84.2298 154.039 -11.1316 198.25 56.6132 GPRESSURE: 56400 -66.1671 129.226 31.9893 177.439 109.606 181.339 -0.336452 172.402 111.973 PRESSAVG: 56400 -34.7572 46.2557 165.787 41.5958 -46.7748 86.5802 87.7899 80.7222 34.0652 GPRESSAVG: 56400 -33.6104 50.5512 171.376 35.1205 -41.8257 90.7281 83.4904 74.4439 28.6037 TIMING: 56400 CPU: 169.498, 0.00287115/step Wall: 169.498, 0.00287115/step, 0 hours remaining, 206.332031 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: 56400 448.0909 1362.0026 1844.7432 68.3063 -250069.5175 28546.5406 94.9002 0.0000 17026.5830 -200678.3506 148.6974 -217704.9336 -200626.5196 148.6897 13.5959 51.8042 530760.1913 -15.8223 -15.6108 TCL: Setting parameter langevintemp to 153 TCL: Setting parameter langevinpistontemp to 153 TCL: Running for 600 steps PRESSURE: 56400 -100.981 178.664 52.3332 176.381 84.7643 154.653 -11.6613 198.864 56.8224 GPRESSURE: 56400 -66.3168 129.386 31.9072 177.599 109.34 181.686 -0.4189 172.749 111.862 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 448.0909 1362.0026 1844.7432 68.3063 -250069.5171 28546.5406 94.9002 0.0000 17026.0737 -200678.8596 148.6929 -217704.9333 -200625.5758 148.6929 13.5352 51.6284 530760.1913 13.5352 51.6284 PRESSURE: 56440 109.197 -12.4644 113.882 -8.94185 3.51048 -26.8925 71.5878 15.6067 -93.7024 GPRESSURE: 56440 112.424 12.5245 146.089 44.2075 69.1835 -13.0228 71.5779 7.07362 -41.925 PRESSAVG: 56440 -80.028 84.1464 12.7033 81.329 43.6416 111.607 -30.928 167.705 20.9365 GPRESSAVG: 56440 -82.3696 84.1661 6.96974 83.1557 41.971 104.34 -23.2892 173.204 24.9155 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56440 CPU: 169.62, 0.00287957/step Wall: 169.62, 0.00287957/step, 0.000447932 hours remaining, 206.332031 MB of memory in use. ENERGY: 56440 458.8326 1381.1611 1821.1629 64.0972 -250042.5365 28465.9893 88.0944 0.0000 17167.8545 -200595.3445 149.9311 -217763.1991 -200537.4804 149.1258 6.3349 46.5607 529901.9831 -5.1500 -5.1610 PRESSURE: 56480 -293.313 -63.4408 179.04 -0.847528 -27.7306 41.6003 173.209 52.6885 -46.1049 GPRESSURE: 56480 -225.676 -74.759 170.652 20.7512 -6.57889 79.2018 179.298 52.7768 -18.7772 PRESSAVG: 56480 -57.036 -1.14839 137.62 27.3198 54.4284 17.8011 110.125 45.8243 65.1966 GPRESSAVG: 56480 -54.8919 -6.55009 145.346 26.7008 51.6455 19.2673 104.751 48.5652 66.882 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56480 CPU: 169.736, 0.00289114/step Wall: 169.736, 0.00289114/step, 0.000417609 hours remaining, 206.332031 MB of memory in use. ENERGY: 56480 465.2713 1375.6452 1850.0988 74.4344 -249843.2025 28388.6004 89.3350 0.0000 17052.4356 -200547.3818 148.9232 -217599.8174 -200494.1770 149.2458 -122.3829 -83.6775 530507.9527 20.8630 21.2119 PRESSURE: 56520 -221.123 -77.6571 -74.4207 1.4218 -69.7308 74.878 -41.0718 48.0315 -45.7311 GPRESSURE: 56520 -179.571 -66.0621 -24.9557 -35.5856 -11.4726 72.6875 -52.3669 46.6621 -26.033 PRESSAVG: 56520 -33.2742 -53.2063 68.6223 25.0829 46.0117 37.4531 71.1385 25.5247 -26.934 GPRESSAVG: 56520 -36.5218 -52.419 60.7172 29.9815 46.6035 35.6805 77.8435 26.3436 -25.4023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56520 CPU: 169.853, 0.00291991/step Wall: 169.853, 0.00291991/step, 0.000389321 hours remaining, 206.332031 MB of memory in use. ENERGY: 56520 451.8603 1394.1984 1827.4414 65.3745 -249751.7710 28215.1583 90.7960 0.0000 17161.2767 -200545.6655 149.8737 -217706.9421 -200489.2527 149.4849 -112.1952 -72.3588 530308.4059 -4.7322 -5.1069 PRESSURE: 56560 -179.715 27.0858 131.732 82.4091 -17.1495 197.76 163.67 135.332 -122.613 GPRESSURE: 56560 -154.335 35.1225 170.285 71.3714 42.602 164.908 201.033 157.309 -98.3692 PRESSAVG: 56560 -104.215 -33.4583 -8.44751 39.2153 73.3935 105.26 40.9327 55.7359 24.8577 GPRESSAVG: 56560 -102.268 -29.0567 -4.84789 30.3594 74.8694 109.667 36.1416 49.3888 21.3124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56560 CPU: 169.969, 0.00291759/step Wall: 169.969, 0.00291759/step, 0.000356595 hours remaining, 206.332031 MB of memory in use. ENERGY: 56560 437.4139 1345.2136 1847.7317 61.5309 -249848.0987 28307.0836 94.2591 0.0000 17212.0628 -200542.8033 150.3172 -217754.8661 -200486.6928 149.4630 -106.4924 -70.0340 530159.9129 -1.9880 -2.0287 PRESSURE: 56600 -410.848 7.25402 228.328 -6.93937 -134.376 68.8525 131.777 -37.9453 -214.98 GPRESSURE: 56600 -358.919 -12.7903 234.738 -14.6448 -112.846 111.019 115.16 -115.115 -162.781 PRESSAVG: 56600 -34.316 7.34761 138.783 26.4198 30.0336 66.325 108.13 -12.2267 9.2733 GPRESSAVG: 56600 -35.4687 5.86511 135.664 32.6459 31.5987 64.0976 111.546 -7.91271 9.39542 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56600 CPU: 170.086, 0.00290444/step Wall: 170.086, 0.00290444/step, 0.000322716 hours remaining, 206.332031 MB of memory in use. ENERGY: 56600 458.0990 1360.0057 1834.2658 64.3284 -249939.8426 28403.2584 94.2050 0.0000 17192.8380 -200532.8422 150.1493 -217725.6802 -200482.7558 150.0598 -253.4015 -211.5154 530610.3410 1.6636 1.8418 PRESSURE: 56640 86.6014 245.148 143.905 186.481 143.77 239.533 -3.4579 117.642 -187.404 GPRESSURE: 56640 134.984 185.731 194.82 239.831 166.734 254.96 -12.5354 74.9234 -134.673 PRESSAVG: 56640 -47.5308 87.104 149.562 48.447 136.057 172.682 12.6511 47.5421 -38.265 GPRESSAVG: 56640 -45.2358 87.6576 148.84 48.426 135.131 178.585 10.7672 42.6464 -39.4461 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56640 CPU: 170.203, 0.00293492/step Wall: 170.203, 0.00293492/step, 0.000293492 hours remaining, 206.398438 MB of memory in use. ENERGY: 56640 462.4465 1356.0686 1833.9335 71.2872 -250050.3844 28517.7013 91.3732 0.0000 17216.4511 -200501.1230 150.3555 -217717.5742 -200447.1535 150.0516 14.3223 55.6817 529996.5123 16.7538 16.8163 PRESSURE: 56680 -115.764 120.439 104.643 60.5856 129.887 80.5554 -37.3662 5.95874 -102.747 GPRESSURE: 56680 -80.7316 139.274 131.74 103.861 165.31 95.8669 -42.2656 -30.3125 -53.5461 PRESSAVG: 56680 -86.0354 165.334 152.911 101.74 82.2752 179.515 11.7747 83.7552 75.7705 GPRESSAVG: 56680 -87.5461 169.122 158.984 101.857 82.0003 175.441 4.70679 90.4752 77.2805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56680 CPU: 170.32, 0.00292728/step Wall: 170.32, 0.00292728/step, 0.000260203 hours remaining, 206.398438 MB of memory in use. ENERGY: 56680 481.8635 1364.9671 1833.6883 73.0292 -249973.2386 28474.9699 92.1748 0.0000 17179.5908 -200472.9550 150.0336 -217652.5458 -200420.0577 150.1514 -29.5411 10.3441 529842.6618 24.0034 23.9116 PRESSURE: 56720 -166.982 -36.9487 99.5381 -70.9534 -6.53719 51.7227 13.1937 5.2693 -20.4322 GPRESSURE: 56720 -116.433 -86.7462 144.267 -63.5971 11.6654 78.5021 1.60663 -47.6898 21.0833 PRESSAVG: 56720 -53.1273 43.1684 139.718 -4.93608 66.6637 62.1513 20.6652 -2.36868 -4.63958 GPRESSAVG: 56720 -53.9697 36.8199 135.604 -4.27421 68.336 62.2626 25.1287 -7.46983 -5.44296 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56720 CPU: 170.437, 0.00292248/step Wall: 170.437, 0.00292248/step, 0.000227304 hours remaining, 206.398438 MB of memory in use. ENERGY: 56720 458.8194 1357.3101 1835.5230 67.5319 -249944.7264 28382.4024 95.1465 0.0000 17289.8640 -200458.1292 150.9967 -217747.9932 -200406.7975 150.1645 -64.6503 -27.8949 530631.1805 2.9656 2.9745 PRESSURE: 56760 156.986 19.9925 3.94188 32.789 93.6403 71.2198 -7.30137 -15.8399 -49.0675 GPRESSURE: 56760 210.669 90.2871 68.8678 8.85941 117.018 169.884 -34.7095 -43.8752 -3.79637 PRESSAVG: 56760 -142.371 65.3791 28.8656 56.2577 127.131 128.662 -4.55965 64.679 0.570231 GPRESSAVG: 56760 -142.49 64.707 29.6201 61.3708 124.871 122.395 -5.00135 72.8714 1.93692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56760 CPU: 170.555, 0.00294056/step Wall: 170.555, 0.00294056/step, 0.000196037 hours remaining, 206.398438 MB of memory in use. ENERGY: 56760 477.7935 1337.7288 1834.3938 71.6174 -250130.3414 28614.9820 94.5719 0.0000 17263.9247 -200435.3292 150.7701 -217699.2539 -200380.2647 150.2817 67.1862 107.9633 530139.3752 -4.8899 -5.2274 PRESSURE: 56800 -117.051 22.396 -0.626377 87.4668 187.733 18.9467 -21.956 -75.2862 -5.92802 GPRESSURE: 56800 -88.6169 6.14712 -73.5779 42.0735 220.33 144.629 38.6896 -142.494 42.5298 PRESSAVG: 56800 3.81319 -51.5436 67.2494 -4.75104 -12.9736 96.9714 48.6596 -4.04922 -11.6909 GPRESSAVG: 56800 3.73331 -49.0999 70.6114 -13.0813 -15.1711 103.396 42.9052 -13.4927 -10.7751 TIMING: 56800 CPU: 170.67, 0.00289098/step Wall: 170.67, 0.00289098/step, 0.00016061 hours remaining, 206.398438 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: 56800 473.0262 1370.6571 1818.6936 66.2488 -249938.6445 28489.3360 90.4837 0.0000 17207.1229 -200423.0762 150.2741 -217630.1990 -200366.2179 150.4230 21.5848 58.0808 530261.9007 -6.9504 -7.4043 PRESSURE: 56840 -95.1399 -78.1026 -54.2124 -5.03552 96.3188 162.174 -44.7108 154.887 213.189 GPRESSURE: 56840 -60.439 -130.179 -55.1999 52.496 162.105 160.967 -25.7703 181.917 229.435 PRESSAVG: 56840 -130.621 -69.8564 44.0711 -4.80523 137.541 73.9107 34.959 29.1717 15.116 GPRESSAVG: 56840 -126.318 -65.5885 27.5922 -1.25505 139.358 72.6421 49.1993 27.2711 9.34518 TIMING: 56840 CPU: 170.786, 0.00288419/step Wall: 170.786, 0.00288419/step, 0.000128186 hours remaining, 206.398438 MB of memory in use. ENERGY: 56840 453.9073 1351.5739 1848.2471 62.6582 -250012.8057 28485.6898 97.4183 0.0000 17298.8750 -200414.4362 151.0754 -217713.3111 -200362.3987 150.6259 71.4560 110.3671 529914.2987 7.3453 7.4619 PRESSURE: 56880 -190.272 -38.9054 51.6311 42.9147 -56.2523 85.4873 55.8404 196.638 -135.703 GPRESSURE: 56880 -142.124 -80.9476 71.0783 51.916 17.3665 37.3737 -8.72636 243.354 -138.316 PRESSAVG: 56880 -94.3812 -36.2382 -3.90286 42.2638 75.5172 27.4529 3.72807 76.7028 -1.61696 GPRESSAVG: 56880 -95.284 -45.2717 5.51497 50.9992 75.0533 22.8616 -7.38009 85.0042 -0.986842 TIMING: 56880 CPU: 170.9, 0.00286143/step Wall: 170.9, 0.00286143/step, 9.5381e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 56880 468.9401 1364.9771 1844.7676 75.2746 -249720.2058 28273.0348 101.7844 0.0000 17164.8963 -200426.5308 149.9053 -217591.4272 -200370.6177 150.0324 -127.4092 -87.6911 530123.6561 -6.8270 -7.0725 PRESSURE: 56920 -278.565 69.0695 232.388 121.567 224.494 -66.7058 238.551 106.403 195.472 GPRESSURE: 56920 -222.929 69.2685 252.505 147.864 224.035 -69.8387 164.103 109.702 266.082 PRESSAVG: 56920 -83.9404 -37.3278 15.9206 31.8727 99.0522 5.16917 21.6855 149.861 51.6066 GPRESSAVG: 56920 -84.282 -33.3052 22.7892 25.464 99.284 11.8513 23.5745 150.333 51.7133 TIMING: 56920 CPU: 171.016, 0.00290255/step Wall: 171.016, 0.00290255/step, 6.45012e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 56920 466.0378 1351.7587 1837.1576 65.6283 -250146.0703 28607.0794 91.7976 0.0000 17291.1168 -200435.4941 151.0076 -217726.6109 -200381.5648 150.2133 47.1340 89.0626 529647.7115 22.2395 22.2385 PRESSURE: 56960 -4.76868 -60.2138 77.0143 -36.5943 16.9286 36.7488 54.7048 157.272 -316.431 GPRESSURE: 56960 -9.91423 -63.6673 98.3363 -60.4457 85.3062 19.2106 28.8654 151.929 -268.408 PRESSAVG: 56960 -33.4387 46.8268 148.203 80.8107 109.536 -31.0179 155.848 136.316 -71.4389 GPRESSAVG: 56960 -36.1586 54.1096 149.441 72.7301 109.482 -36.8063 151.269 132.276 -69.6015 TIMING: 56960 CPU: 171.133, 0.00292123/step Wall: 171.133, 0.00292123/step, 3.24581e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 56960 464.6530 1365.6231 1835.8987 64.9198 -249725.4684 28307.3323 86.5334 0.0000 17190.1538 -200410.3541 150.1259 -217600.5080 -200359.9966 150.6233 -101.4239 -64.3388 529922.4033 1.5526 1.2405 PRESSURE: 57000 -333.868 -71.8396 24.6894 -49.912 56.5231 61.0401 -40.0289 39.0671 -177.712 GPRESSURE: 57000 -296.065 -1.04546 71.9594 -50.3162 87.1346 55.0375 -17.6078 -1.70966 -123.717 PRESSAVG: 57000 -27.9506 25.6662 100.986 46.5891 98.8556 -44.7793 44.2225 -8.2129 -99.944 GPRESSAVG: 57000 -29.7332 16.6395 94.3045 57.5897 102.625 -44.2236 49.2002 -3.75556 -100.948 TIMING: 57000 CPU: 171.252, 0.00296329/step Wall: 171.252, 0.00296329/step, 0 hours remaining, 206.398438 MB of memory in use. ENERGY: 57000 446.7639 1361.8716 1827.9903 73.2409 -249404.6189 28167.6658 92.5425 0.0000 17002.9807 -200431.5633 148.4913 -217434.5439 -200379.6505 150.2113 -151.6859 -110.8825 530287.2706 -9.6797 -9.3522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES 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 -335.61 -72.2305 23.0632 -50.3031 54.8109 60.3616 -41.655 38.3885 -178.965 GPRESSURE: 57000 -296.021 -0.792145 72.3807 -50.0632 86.8978 55.1037 -17.1863 -1.64348 -123.989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 57000 446.7639 1361.8716 1827.9903 73.2409 -249404.6188 28167.6658 92.5425 0.0000 17002.4614 -200432.0824 148.4867 -217434.5438 -200378.0076 148.4867 -153.2547 -111.0375 530287.2706 -153.2547 -111.0375 PRESSURE: 57040 -205.043 186.498 24.269 172.358 -42.9957 102.119 14.8442 59.5036 -191.712 GPRESSURE: 57040 -170.022 147.465 74.6092 159.457 -6.67323 122.442 -48.102 -11.1839 -136.981 PRESSAVG: 57040 -119.197 135.867 -22.7264 137.571 135.222 220.114 -65.5374 189.574 -17.196 GPRESSAVG: 57040 -119.013 146.14 -13.6987 130.177 134.655 223.516 -70.4762 182.568 -17.3049 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57040 CPU: 171.408, 0.00292006/step Wall: 171.408, 0.00292006/step, 0.000454232 hours remaining, 206.398438 MB of memory in use. ENERGY: 57040 447.2027 1378.9037 1837.4050 75.6257 -249450.7031 28125.0984 97.2201 0.0000 17112.7773 -200376.4702 149.4501 -217489.2474 -200324.6754 149.8280 -146.5835 -104.5585 530015.2169 -0.3902 -0.5544 PRESSURE: 57080 146.339 113.414 -8.30703 82.7566 125.594 208.715 14.8435 60.6373 92.1579 GPRESSURE: 57080 209.714 130.085 -28.1788 86.923 187.635 187.298 68.305 40.2513 98.7701 PRESSAVG: 57080 34.2292 51.6644 22.8126 26.7122 74.1296 146.078 29.2134 47.055 -28.5987 GPRESSAVG: 57080 35.9998 44.9155 15.3399 31.8483 75.8186 150.083 36.7487 47.0854 -30.384 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57080 CPU: 171.525, 0.00291795/step Wall: 171.525, 0.00291795/step, 0.000421482 hours remaining, 206.398438 MB of memory in use. ENERGY: 57080 451.4022 1321.6025 1840.7359 65.4958 -249829.6436 28537.7290 98.2294 0.0000 17186.7709 -200327.6778 150.0963 -217514.4487 -200278.7556 150.2597 121.3639 165.3730 529540.4601 26.5867 27.1448 PRESSURE: 57120 -181.878 47.3231 -31.9989 45.8813 142.349 339.156 44.5031 204.896 64.9609 GPRESSURE: 57120 -138.798 53.6637 -2.92917 61.222 157.348 325.017 -8.66301 235.144 130.084 PRESSAVG: 57120 -106.55 108.556 -14.3362 95.0754 87.8469 339.453 39.1645 188.549 -50.8197 GPRESSAVG: 57120 -107.111 108.06 -16.616 99.8295 86.2048 333.649 41.7119 191.418 -48.6877 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57120 CPU: 171.642, 0.00291319/step Wall: 171.642, 0.00291319/step, 0.000388425 hours remaining, 206.398438 MB of memory in use. ENERGY: 57120 461.4781 1386.5910 1833.3177 74.0721 -249912.5987 28380.1986 93.5194 0.0000 17402.7222 -200280.6995 151.9823 -217683.4217 -200226.1980 151.0872 8.4774 49.5445 529952.6858 -23.1744 -23.1979 PRESSURE: 57160 -154.949 74.0501 -43.3285 79.4737 -85.1437 182.533 18.959 126.811 -47.7293 GPRESSURE: 57160 -113.389 110.029 -31.2055 79.5372 -64.5127 183.62 -3.36412 85.3426 18.2906 PRESSAVG: 57160 -78.0665 12.8625 -5.64713 14.8535 69.4971 178.637 55.5561 80.1405 87.3146 GPRESSAVG: 57160 -78.6148 15.0846 0.567669 7.26586 71.2061 182.716 55.2005 73.2399 85.9758 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57160 CPU: 171.758, 0.00290958/step Wall: 171.758, 0.00290958/step, 0.000355616 hours remaining, 206.398438 MB of memory in use. ENERGY: 57160 467.7144 1355.2546 1830.2359 78.6075 -249447.9742 28098.9341 93.3864 0.0000 17267.6750 -200256.1663 150.8029 -217523.8413 -200203.8703 151.0163 -95.9406 -53.2036 530581.9904 26.2484 26.1890 PRESSURE: 57200 32.2866 -60.047 178.131 -48.6557 26.0817 77.4521 172.063 116.729 97.0763 GPRESSURE: 57200 99.205 -105.277 158.358 -9.24442 93.9517 119.684 80.6388 120.547 79.341 PRESSAVG: 57200 -59.3258 30.9884 -6.65414 38.8324 22.2132 115.987 29.4651 121.81 36.6076 GPRESSAVG: 57200 -53.0697 26.9722 -8.57616 40.9334 13.0928 110.7 23.8485 131.469 39.1147 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57200 CPU: 171.874, 0.00290138/step Wall: 171.874, 0.00290138/step, 0.000322376 hours remaining, 206.398438 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: 57200 453.9703 1379.0775 1825.4542 66.4445 -249765.6464 28351.5383 93.2506 0.0000 17348.6565 -200247.2544 151.5101 -217595.9109 -200192.9481 150.4921 51.8148 90.8326 529943.9477 -0.1684 -0.2874 PRESSURE: 57240 -193.663 54.4092 67.9071 110.96 156.147 4.30514 0.105849 26.6388 121.774 GPRESSURE: 57240 -128.355 21.3738 79.9563 144.206 187.259 -51.397 23.9503 84.4135 155.261 PRESSAVG: 57240 -151.248 -24.1693 114.935 13.5167 74.1643 -2.29879 75.1936 39.1808 87.1626 GPRESSAVG: 57240 -152.455 -21.8883 111.489 17.7629 80.5708 6.94909 77.2773 34.9945 82.4603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57240 CPU: 171.989, 0.00287053/step Wall: 171.989, 0.00287053/step, 0.000287053 hours remaining, 206.398438 MB of memory in use. ENERGY: 57240 474.6225 1363.3829 1849.4662 71.5078 -249755.0412 28400.3730 90.2899 0.0000 17302.6672 -200202.7318 151.1085 -217505.3990 -200149.8556 151.0143 28.0857 71.3887 529729.4368 3.3597 3.5255 PRESSURE: 57280 -44.0138 -73.5417 29.5622 -43.5567 -92.2565 201.101 -95.9447 115.974 -205.799 GPRESSURE: 57280 -6.95492 -126.89 63.4101 25.1671 -62.6065 146.965 -124.405 133.908 -150.835 PRESSAVG: 57280 -47.4443 -55.9542 182.057 -11.9338 86.2273 152.464 69.7972 113.802 -47.0526 GPRESSAVG: 57280 -47.2258 -55.9955 186.149 -12.092 87.3034 149.456 71.1113 114.959 -46.9686 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57280 CPU: 172.105, 0.00291074/step Wall: 172.105, 0.00291074/step, 0.000258733 hours remaining, 206.398438 MB of memory in use. ENERGY: 57280 485.1968 1355.4145 1835.1393 68.1074 -249423.9122 28154.3922 89.3569 0.0000 17252.1293 -200184.1758 150.6671 -217436.3052 -200130.4394 151.3759 -114.0231 -73.4654 529784.8925 -2.7565 -2.2970 PRESSURE: 57320 -162.95 -52.6532 128.611 -55.2918 116.759 54.5896 -26.7337 30.708 -261.438 GPRESSURE: 57320 -144.125 2.5449 103.836 -79.0633 174.015 82.3075 -23.2703 -3.69672 -214.128 PRESSAVG: 57320 -84.4668 -6.07621 99.6152 10.5514 193.353 159.412 -47.5781 96.1783 -86.3937 GPRESSAVG: 57320 -92.6323 -4.29799 95.4729 5.51824 193.009 156.278 -50.6509 97.8422 -79.1598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57320 CPU: 172.221, 0.00290107/step Wall: 172.221, 0.00290107/step, 0.000225639 hours remaining, 206.398438 MB of memory in use. ENERGY: 57320 439.8653 1378.2298 1828.8879 67.7109 -249632.6262 28259.4196 95.4152 0.0000 17348.1284 -200214.9690 151.5055 -217563.0974 -200158.1271 151.2289 -102.5428 -61.4126 529577.3159 7.4975 7.0725 PRESSURE: 57360 6.01442 -54.7558 89.7029 -51.0478 85.57 134.068 29.1746 73.2022 35.3072 GPRESSURE: 57360 81.0775 -46.4158 110.261 -100.05 153.785 137.386 72.4623 75.3203 7.80732 PRESSAVG: 57360 -72.5122 -48.0601 80.7047 -48.6229 72.9477 139.841 -31.7368 94.1163 15.781 GPRESSAVG: 57360 -65.9205 -45.8813 83.1925 -44.9212 72.0827 139.302 -31.8256 97.6228 10.3177 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57360 CPU: 172.338, 0.00292375/step Wall: 172.338, 0.00292375/step, 0.000194917 hours remaining, 206.398438 MB of memory in use. ENERGY: 57360 463.6068 1349.4225 1835.6201 71.5773 -249618.6910 28453.1213 96.9140 0.0000 17211.4259 -200137.0031 150.3117 -217348.4290 -200086.0344 151.0409 42.2972 80.8900 529016.2460 5.4055 5.4933 PRESSURE: 57400 -106.529 -128.13 -159.016 -113.316 -154.544 -9.12634 -227.927 -13.8172 -64.5058 GPRESSURE: 57400 -37.8859 -143.865 -200.869 -96.9204 -131.527 -6.82934 -223.64 -77.871 -30.8117 PRESSAVG: 57400 48.8889 -64.8609 27.9033 -56.7899 68.6321 72.3406 -25.6284 34.8496 -78.263 GPRESSAVG: 57400 48.5828 -61.9318 29.4591 -65.4709 68.4459 70.7798 -25.7232 27.8685 -77.7779 TIMING: 57400 CPU: 172.453, 0.0028792/step Wall: 172.453, 0.0028792/step, 0.000159956 hours remaining, 206.398438 MB of memory in use. ENERGY: 57400 479.1093 1380.1813 1838.9266 67.0601 -249583.8257 28280.5433 86.7814 0.0000 17346.2850 -200104.9386 151.4894 -217451.2236 -200047.7587 151.0451 -108.5262 -66.7415 529668.3655 13.0860 13.0836 PRESSURE: 57440 20.6219 -36.8504 -55.9873 -11.3233 150.22 -153.296 -114.116 -32.358 102.216 GPRESSURE: 57440 54.4642 -52.3171 -1.71649 -11.9697 184.133 -162.677 -62.082 -34.0263 160.112 PRESSAVG: 57440 -21.9762 -57.9304 58.9211 -34.0996 -23.4116 -20.0793 -9.17218 33.9761 -4.49088 GPRESSAVG: 57440 -23.6362 -52.1135 61.4715 -33.7727 -22.6799 -18.8754 -8.44438 35.635 -2.57724 TIMING: 57440 CPU: 172.57, 0.00291565/step Wall: 172.57, 0.00291565/step, 0.000129584 hours remaining, 206.398438 MB of memory in use. ENERGY: 57440 462.7885 1408.1385 1851.6435 72.2781 -249809.6018 28416.9624 97.3042 0.0000 17391.0456 -200109.4410 151.8803 -217500.4866 -200058.9598 151.7905 91.0194 132.9029 529415.9412 -16.6262 -16.2978 PRESSURE: 57480 -58.418 27.9622 74.863 37.9485 -17.8117 -59.8874 89.4931 99.2501 -85.1096 GPRESSURE: 57480 -24.8741 61.1328 73.806 56.408 -17.0729 13.9159 30.4243 77.1163 5.3388 PRESSAVG: 57480 33.3364 22.7241 -36.3326 47.8551 35.5194 -96.5705 -51.707 64.2461 7.41494 GPRESSAVG: 57480 35.5423 11.415 -38.9068 54.2705 32.9726 -92.4846 -50.3029 67.5647 7.57696 TIMING: 57480 CPU: 172.685, 0.00287571/step Wall: 172.685, 0.00287571/step, 9.58571e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 57480 454.9023 1390.3867 1840.0510 77.7020 -249501.1557 28223.3615 96.5470 0.0000 17328.5567 -200089.6484 151.3346 -217418.2050 -200033.6770 151.4490 -53.7797 -12.2027 529816.5372 25.4236 25.3639 PRESSURE: 57520 -77.8159 9.92034 -118.339 -27.158 177.91 -3.1196 -67.702 69.2077 74.0652 GPRESSURE: 57520 -36.0486 -50.4491 -45.1895 -44.652 250.324 -11.6626 -93.9861 89.352 84.1593 PRESSAVG: 57520 1.51667 65.121 75.1753 47.1369 101.788 34.4503 108.15 144.745 -38.5546 GPRESSAVG: 57520 2.75195 62.1128 72.6135 50.0844 99.9677 29.5292 112.4 146.187 -37.6551 TIMING: 57520 CPU: 172.799, 0.00285869/step Wall: 172.799, 0.00285869/step, 6.35265e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 57520 492.5584 1378.6707 1851.6153 71.2769 -249789.5323 28517.8906 92.0917 0.0000 17302.7743 -200082.6546 151.1094 -217385.4289 -200028.0988 151.8092 58.0531 99.4782 529699.4029 21.5834 21.6882 PRESSURE: 57560 -70.9168 44.6686 -88.1429 11.4098 102.572 162.56 -9.41107 163.187 -140.839 GPRESSURE: 57560 -34.0261 106.463 -24.995 -98.4286 141.328 222.791 -37.2113 153.246 -99.5589 PRESSAVG: 57560 -102.883 -33.3206 -62.8852 -73.9467 116.192 57.1473 14.012 104.806 -128.466 GPRESSAVG: 57560 -109.124 -24.9842 -59.7844 -80.8666 120.126 63.4702 11.4274 94.7666 -129.03 TIMING: 57560 CPU: 172.916, 0.00290743/step Wall: 172.916, 0.00290743/step, 3.23048e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 57560 490.2860 1373.5575 1836.0184 63.8143 -249667.5067 28417.9444 95.9385 0.0000 17311.7553 -200078.1923 151.1879 -217389.9476 -200025.7868 151.2225 -36.3946 2.5809 530011.5817 -38.3858 -39.3426 PRESSURE: 57600 -324.775 104.518 -158.918 86.0067 61.5896 44.0322 -39.536 -4.38197 -143.516 GPRESSURE: 57600 -275.633 5.127 -180.808 125.683 114.349 73.908 -44.4717 -61.0353 -137.392 PRESSAVG: 57600 -56.1067 0.219568 -89.7809 -21.2413 172.356 36.9375 4.95001 4.74962 -41.9019 GPRESSAVG: 57600 -53.6721 5.06725 -83.3312 -30.8461 170.483 33.5094 3.49745 13.4717 -42.6657 TIMING: 57600 CPU: 173.032, 0.00290939/step Wall: 173.032, 0.00290939/step, 0 hours remaining, 206.398438 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: 57600 478.7826 1380.5495 1855.1442 69.8085 -249505.7598 28150.3417 98.2657 0.0000 17391.1788 -200081.6888 151.8815 -217472.8676 -200028.9859 151.7258 -135.5670 -99.5588 530281.5671 24.7824 24.7152 TCL: Setting parameter langevintemp to 155 TCL: Setting parameter langevinpistontemp to 155 TCL: Running for 600 steps PRESSURE: 57600 -324.202 101.953 -161.979 83.4413 56.8914 45.183 -42.5966 -3.23097 -144.571 GPRESSURE: 57600 -276.433 5.08954 -180.591 125.646 113.807 73.7902 -44.2549 -61.153 -136.933 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 478.7826 1380.5495 1855.1442 69.8085 -249505.7600 28150.3416 98.2657 0.0000 17390.6568 -200082.2111 151.8769 -217472.8679 -200026.2361 151.8769 -137.2941 -99.8529 530281.5671 -137.2941 -99.8529 PRESSURE: 57640 174.926 61.4574 -32.6686 13.2647 65.1742 169.526 58.488 87.2992 -37.2085 GPRESSURE: 57640 213.016 69.8478 -54.5001 19.5046 86.5067 196.889 31.9256 75.7429 16.9353 PRESSAVG: 57640 -124.455 5.12789 -124.251 -30.4975 97.354 144.682 -11.1515 74.7245 -35.3943 GPRESSAVG: 57640 -122.706 -0.928619 -130.719 -22.5348 95.3243 142.58 -6.42372 76.1035 -35.8109 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57640 CPU: 173.155, 0.00289109/step Wall: 173.155, 0.00289109/step, 0.000449726 hours remaining, 206.398438 MB of memory in use. ENERGY: 57640 469.7936 1405.7882 1843.9845 66.9123 -249782.7882 28507.6791 93.5558 0.0000 17371.4798 -200023.5948 151.7095 -217395.0747 -199968.6414 151.9292 67.6306 105.4860 530287.8990 -20.8316 -21.0642 PRESSURE: 57680 -26.8358 -26.4337 -62.021 -82.4718 -35.032 120.691 -32.3692 55.1112 50.1708 GPRESSURE: 57680 -15.4162 -27.8196 -74.9716 -97.2977 -0.564752 126.056 -57.2388 11.2446 117.181 PRESSAVG: 57680 33.2836 -6.06121 -59.7569 -57.6691 110.392 88.2505 4.44505 12.1714 -126.79 GPRESSAVG: 57680 25.9102 -5.28328 -55.9271 -55.4757 111.096 93.6546 1.34183 5.15839 -119.79 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57680 CPU: 173.271, 0.00290111/step Wall: 173.271, 0.00290111/step, 0.000419049 hours remaining, 206.398438 MB of memory in use. ENERGY: 57680 453.6414 1386.5849 1838.7784 70.0978 -249537.2155 28263.9307 92.0618 0.0000 17445.7289 -199986.3917 152.3579 -217432.1206 -199932.4592 151.8531 -3.8990 33.7333 530234.8209 5.6286 5.7387 PRESSURE: 57720 -140.291 32.6904 -91.7445 -16.143 98.9909 -1.49069 -71.2748 -55.0144 -176.793 GPRESSURE: 57720 -66.6634 30.0512 -133.773 -30.4263 103.855 7.56876 -110.422 -44.1508 -147.014 PRESSAVG: 57720 -81.5202 42.1101 -75.3253 -15.7942 -2.52453 100.858 -57.194 36.4413 45.8422 GPRESSAVG: 57720 -74.3987 37.4928 -75.6445 -10.5308 -0.925328 97.1595 -62.0836 37.6094 36.8252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57720 CPU: 173.386, 0.00288666/step Wall: 173.386, 0.00288666/step, 0.000384889 hours remaining, 206.398438 MB of memory in use. ENERGY: 57720 445.4974 1410.5288 1831.3871 81.3784 -249196.0584 28038.7233 92.6869 0.0000 17325.3349 -199970.5216 151.3065 -217295.8565 -199914.1603 151.7954 -72.6978 -36.6076 530246.1419 -12.7342 -12.8329 PRESSURE: 57760 123.441 -49.9326 -57.7748 -37.7956 -15.3503 9.74988 -11.9575 -6.38089 14.1135 GPRESSURE: 57760 167.285 -112.945 -62.3224 31.5588 20.033 -12.2078 -15.5538 -10.8206 44.8226 PRESSAVG: 57760 26.2851 33.8567 -84.2939 18.8889 28.9573 -6.38224 -53.421 -30.1803 -90.7253 GPRESSAVG: 57760 26.5825 34.1269 -86.4642 19.0879 27.5278 -9.92708 -47.1027 -34.0263 -88.4474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57760 CPU: 173.501, 0.00286289/step Wall: 173.501, 0.00286289/step, 0.000349909 hours remaining, 206.398438 MB of memory in use. ENERGY: 57760 484.5707 1445.1019 1839.3312 62.4694 -249734.4534 28413.2465 96.6651 0.0000 17450.6197 -199942.4490 152.4006 -217393.0687 -199889.6740 151.9590 40.7349 77.3801 529886.5348 -11.8277 -11.4457 PRESSURE: 57800 -106.023 -27.4221 161.302 22.967 173.667 13.4754 180.158 -28.4982 103.503 GPRESSURE: 57800 -40.1828 -34.2503 66.8056 -7.43159 218.878 35.2242 162.207 -25.7841 111.318 PRESSAVG: 57800 -87.6916 -72.4934 31.7324 -43.3012 94.8008 66.4938 68.7484 35.7989 11.4822 GPRESSAVG: 57800 -89.6409 -76.9286 24.6156 -42.7894 97.9887 64.0547 73.535 51.1766 9.72992 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57800 CPU: 173.616, 0.00288481/step Wall: 173.616, 0.00288481/step, 0.000320535 hours remaining, 206.398438 MB of memory in use. ENERGY: 57800 445.5507 1407.0208 1826.9634 83.6360 -249711.5611 28437.9556 94.4614 0.0000 17463.2791 -199952.6940 152.5112 -217415.9731 -199892.8759 152.4658 57.0492 96.6711 529771.2460 6.1971 6.0259 PRESSURE: 57840 -131.752 -32.0424 39.3718 47.1498 -116.671 26.428 43.6632 -30.0177 11.9511 GPRESSURE: 57840 -83.3828 -2.35726 83.1794 28.15 -116.264 98.8548 6.91462 -90.4834 85.1831 PRESSAVG: 57840 -96.5993 -14.4392 -73.4244 50.5462 73.5078 71.7346 -62.4285 22.0099 -46.0887 GPRESSAVG: 57840 -95.2476 -9.00571 -68.7534 42.7353 71.4846 77.5036 -69.5983 10.6684 -46.4949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57840 CPU: 173.731, 0.00288805/step Wall: 173.731, 0.00288805/step, 0.000288805 hours remaining, 206.398438 MB of memory in use. ENERGY: 57840 448.0987 1385.9340 1840.7257 67.0353 -249455.4838 28222.5026 92.6481 0.0000 17465.1203 -199933.4191 152.5272 -217398.5394 -199875.9448 152.3593 -78.8240 -38.1545 530239.6637 -23.0601 -23.4193 PRESSURE: 57880 13.9443 -244.174 193.105 -195.291 9.62084 -0.36773 133.666 -46.944 -29.2638 GPRESSURE: 57880 98.4329 -211.497 284.282 -115.298 45.3129 -20.6415 70.7269 18.6844 -35.0154 PRESSAVG: 57880 52.9399 -86.7539 130.737 -14.2799 43.0377 30.5203 105.246 -27.6158 -54.5214 GPRESSAVG: 57880 52.1273 -93.6857 135.928 -6.70538 40.3433 31.7799 108.478 -30.0954 -51.1192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57880 CPU: 173.848, 0.00290248/step Wall: 173.848, 0.00290248/step, 0.000257998 hours remaining, 206.398438 MB of memory in use. ENERGY: 57880 466.0692 1410.0867 1843.6784 66.9882 -249457.2842 28219.1523 92.9672 0.0000 17433.0090 -199925.3332 152.2468 -217358.3422 -199876.4663 152.0520 -1.8996 36.2435 529798.1320 13.8188 13.7838 PRESSURE: 57920 -65.7972 35.0552 74.3716 92.4928 147.777 -44.7216 69.2185 -44.7858 18.4041 GPRESSURE: 57920 -52.6617 36.1206 13.9094 63.4738 214.578 -36.148 95.3748 25.3051 59.7755 PRESSAVG: 57920 -90.4883 -107.736 66.9699 -55.0017 73.4149 28.7885 26.9351 5.60172 -46.2449 GPRESSAVG: 57920 -88.6772 -96.7234 62.304 -67.3053 74.4502 27.6504 25.3927 9.526 -50.4381 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57920 CPU: 173.963, 0.00288539/step Wall: 173.963, 0.00288539/step, 0.000224419 hours remaining, 206.398438 MB of memory in use. ENERGY: 57920 499.1109 1422.0546 1832.3166 72.3722 -249728.3949 28418.5227 88.8442 0.0000 17455.6916 -199939.4820 152.4449 -217395.1737 -199882.2882 152.0045 33.4612 73.8973 529352.9445 -21.1061 -21.5550 PRESSURE: 57960 28.2956 -141.21 5.74265 -93.8582 88.9189 92.0566 -15.491 85.7956 16.1077 GPRESSURE: 57960 57.7999 -141.848 -35.1229 -7.8431 135.67 29.4007 5.719 110.109 53.9425 PRESSAVG: 57960 -57.2394 -97.0702 -17.2294 -46.2002 39.5243 109.204 -14.263 110.444 21.8074 GPRESSAVG: 57960 -60.9109 -104.85 -11.397 -41.5191 38.1756 108.251 -13.2538 107.196 27.6496 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57960 CPU: 174.077, 0.00285799/step Wall: 174.077, 0.00285799/step, 0.000190533 hours remaining, 206.398438 MB of memory in use. ENERGY: 57960 434.9229 1414.0925 1836.8417 69.3423 -249498.8570 28218.6806 95.0704 0.0000 17532.3987 -199897.5079 153.1148 -217429.9066 -199839.3603 152.1792 44.4408 82.4708 529940.7228 1.3641 1.6381 PRESSURE: 58000 78.0052 -93.6478 38.7947 -48.9566 28.9756 63.3793 -54.6786 -22.9503 130.883 GPRESSURE: 58000 115.577 -68.7614 2.14664 -119.702 80.8446 67.9371 -33.8807 24.2809 161.83 PRESSAVG: 58000 -9.21063 -85.6643 59.8485 -35.1075 57.1448 135.153 -5.16538 79.7953 -37.9037 GPRESSAVG: 58000 -3.85899 -81.9792 56.3805 -31.5608 57.0467 139.225 -1.80865 87.096 -44.0275 TIMING: 58000 CPU: 174.193, 0.00289587/step Wall: 174.193, 0.00289587/step, 0.000160882 hours remaining, 206.398438 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: 58000 457.0550 1398.2648 1840.5039 67.4238 -249666.0627 28390.7243 94.3955 0.0000 17541.2545 -199876.4408 153.1921 -217417.6954 -199819.8516 152.8756 79.2881 119.4172 529519.6938 3.3435 3.0534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58040 -338.673 -68.7653 252.294 -46.6298 -52.3976 83.3885 164.751 -15.7416 -46.8773 GPRESSURE: 58040 -277.547 -128.547 208.158 2.03948 -41.236 40.5301 193.032 19.0568 9.13793 PRESSAVG: 58040 -119.288 -30.7895 137.976 0.15427 19.0745 26.2461 48.2549 -78.5266 143.884 GPRESSAVG: 58040 -123.076 -38.9994 142.609 0.995991 22.4239 30.3423 42.6712 -85.7498 144.207 TIMING: 58040 CPU: 174.339, 0.00364941/step Wall: 174.339, 0.00364941/step, 0.000162196 hours remaining, 206.398438 MB of memory in use. ENERGY: 58040 487.0123 1402.2849 1836.7473 70.9409 -249438.8514 28242.4719 95.5738 0.0000 17419.2087 -199884.6116 152.1263 -217303.8203 -199827.6613 152.7286 -145.9828 -103.2152 530438.1791 14.5569 14.5180 PRESSURE: 58080 138.84 -52.3286 12.2901 -47.0502 -17.2558 -91.3502 -34.2434 -117.724 -137.05 GPRESSURE: 58080 200.138 -72.2131 -50.2607 -100.262 -0.671247 -63.5672 -9.48174 -151.7 -80.7418 PRESSAVG: 58080 14.8744 27.7724 58.3102 47.444 12.835 80.6617 -8.57227 30.4454 -84.9416 GPRESSAVG: 58080 20.6185 35.0315 52.3447 42.1472 7.75184 68.1199 -8.69842 39.5645 -85.1896 TIMING: 58080 CPU: 174.454, 0.00287473/step Wall: 174.454, 0.00287473/step, 9.58243e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 58080 475.6245 1392.1767 1840.0627 75.2759 -249696.2904 28389.8381 98.1595 0.0000 17561.8519 -199863.3010 153.3720 -217425.1529 -199803.7628 152.1098 -5.1552 39.5751 530064.0709 -19.0774 -18.9398 PRESSURE: 58120 -253.889 -55.6496 30.3217 -83.4736 -73.0463 48.251 54.3985 71.8565 -41.4742 GPRESSURE: 58120 -228.52 -24.7719 -21.9365 -88.9972 -7.21816 72.5542 120.853 93.1971 -15.2673 PRESSAVG: 58120 53.6034 -98.5432 28.0968 -107.187 2.21113 14.5584 6.15708 2.48929 -8.86945 GPRESSAVG: 58120 51.6843 -103.735 23.0903 -98.4918 5.82268 21.3522 12.0933 1.26763 -11.3549 TIMING: 58120 CPU: 174.569, 0.00287562/step Wall: 174.569, 0.00287562/step, 6.39026e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 58120 464.3583 1391.6329 1823.3586 74.6534 -249312.1321 28032.6385 89.8521 0.0000 17594.6227 -199841.0157 153.6582 -217435.6385 -199785.8797 152.9318 -122.8031 -83.6684 530105.3791 15.6483 15.3840 PRESSURE: 58160 111.155 -176.808 -52.2716 -204.007 -33.7474 65.8209 18.7046 72.2613 -74.1225 GPRESSURE: 58160 106.419 -148.502 -75.2194 -209.388 27.6919 37.8453 18.9672 63.1756 -12.3023 PRESSAVG: 58160 57.9192 17.033 -96.5151 -17.7827 108.033 18.8262 -41.4683 42.0016 -89.0886 GPRESSAVG: 58160 58.2061 18.6001 -89.86 -26.1266 104.231 18.2109 -51.0699 34.6586 -85.3788 TIMING: 58160 CPU: 174.685, 0.00289723/step Wall: 174.685, 0.00289723/step, 3.21915e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 58160 467.6656 1410.0331 1829.4488 74.7780 -249511.9394 28356.8306 86.9009 0.0000 17447.7870 -199838.4955 152.3759 -217286.2825 -199785.1836 152.7102 1.0952 40.6028 529772.9019 25.6211 25.6861 PRESSURE: 58200 21.7075 -83.6255 -7.55084 -73.197 95.3292 -131.281 59.4138 -61.1736 47.7492 GPRESSURE: 58200 77.0204 -55.9914 28.8574 -47.0957 133.398 -96.1195 67.3162 -88.6318 78.4269 PRESSAVG: 58200 -58.3909 -104.725 1.08019 -106.987 61.019 15.6477 76.633 49.4505 -63.5137 GPRESSAVG: 58200 -63.4164 -92.2546 -3.80223 -112.974 59.553 21.4472 83.0372 48.6559 -57.1505 TIMING: 58200 CPU: 174.8, 0.0028785/step Wall: 174.8, 0.0028785/step, 0 hours remaining, 206.398438 MB of memory in use. ENERGY: 58200 460.7948 1385.4268 1843.8709 77.2697 -249615.9657 28447.2838 90.4321 0.0000 17501.8603 -199809.0273 152.8481 -217310.8876 -199749.4544 152.3831 54.9287 96.2818 529488.9674 -20.2952 -20.3380 TCL: Setting parameter langevintemp to 156 TCL: Setting parameter langevinpistontemp to 156 TCL: Running for 600 steps PRESSURE: 58200 21.4486 -83.634 -6.33913 -73.2055 98.588 -129.816 60.6255 -59.7087 50.4463 GPRESSURE: 58200 76.9108 -55.9115 28.9669 -47.016 134.017 -96.2257 67.4258 -88.7382 78.8439 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 58200 460.7948 1385.4268 1843.8709 77.2697 -249615.9660 28447.2838 90.4321 0.0000 17501.3377 -199809.5503 152.8435 -217310.8880 -199753.7462 152.8435 56.8276 96.5904 529488.9674 56.8276 96.5904 PRESSURE: 58240 -129.502 -18.0067 104.234 -10.5899 -26.5742 -89.1233 54.4822 -13.013 -356.323 GPRESSURE: 58240 -78.1247 -78.8387 24.4679 62.8366 -0.577647 -90.6782 71.9476 20.0207 -307.911 PRESSAVG: 58240 -56.2662 -27.2472 -29.405 -28.3642 48.3843 -65.9802 -10.8521 17.9516 50.6102 GPRESSAVG: 58240 -54.0693 -38.3725 -28.0034 -17.5366 50.3214 -69.2194 -10.9981 18.3443 46.8862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58240 CPU: 174.921, 0.00286419/step Wall: 174.921, 0.00286419/step, 0.000445541 hours remaining, 206.398438 MB of memory in use. ENERGY: 58240 469.6318 1397.7000 1848.6416 85.0704 -249307.6749 28099.5911 97.5640 0.0000 17485.8440 -199823.6320 152.7082 -217309.4761 -199770.8160 152.5801 -170.7997 -128.8710 530115.2136 14.2427 14.3794 PRESSURE: 58280 -141.632 -28.582 58.3275 20.1026 -8.96573 64.3675 -24.7238 99.3292 35.7993 GPRESSURE: 58280 -78.3024 58.078 100.814 -12.8433 36.6586 2.21711 -7.6097 174.156 57.8574 PRESSAVG: 58280 22.9733 8.40044 122.797 38.5441 72.8201 16.9003 39.4237 71.089 -158.791 GPRESSAVG: 58280 23.9411 14.3984 129.97 35.5997 67.9907 11.9485 34.346 82.0586 -154.394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58280 CPU: 175.037, 0.0028958/step Wall: 175.037, 0.0028958/step, 0.000418283 hours remaining, 206.398438 MB of memory in use. ENERGY: 58280 486.6357 1392.4521 1848.1749 73.5762 -249621.8902 28369.2187 96.6526 0.0000 17604.7186 -199750.4615 153.7464 -217355.1802 -199697.5978 153.0961 -38.2660 5.4045 529637.1872 -20.9993 -20.8208 PRESSURE: 58320 68.8073 72.7891 -30.822 111.57 262.433 89.6161 -94.7936 87.2491 225.613 GPRESSURE: 58320 93.7141 75.4902 -33.1178 92.0115 327.814 73.4639 -129.143 137.828 246.995 PRESSAVG: 58320 -17.4901 -8.99513 68.6412 35.7467 81.0809 71.0413 -7.26732 85.1511 -21.9962 GPRESSAVG: 58320 -22.8916 -16.5037 63.3322 34.3275 88.1309 77.2198 -5.92986 76.0591 -23.8917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58320 CPU: 175.153, 0.00289436/step Wall: 175.153, 0.00289437/step, 0.000385915 hours remaining, 206.398438 MB of memory in use. ENERGY: 58320 484.3657 1386.4779 1826.2756 68.0409 -249521.0928 28482.3213 92.6240 0.0000 17474.8983 -199706.0891 152.6126 -217180.9873 -199650.2541 153.2743 185.6180 222.8408 529202.3138 13.8649 13.7825 PRESSURE: 58360 -267.489 -30.9241 78.5697 -22.3582 78.6493 130.267 32.1601 48.7617 80.0451 GPRESSURE: 58360 -205.305 90.3249 57.2784 -6.58753 138.859 199.656 36.1997 -18.3725 74.0752 PRESSAVG: 58360 -50.0973 17.2903 57.5944 47.5651 114.057 12.6626 19.3252 -29.7738 -47.1863 GPRESSAVG: 58360 -45.0024 20.7926 61.9356 52.2076 113.941 14.9564 23.3387 -29.3662 -51.761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58360 CPU: 175.269, 0.00290187/step Wall: 175.269, 0.00290187/step, 0.000354673 hours remaining, 206.398438 MB of memory in use. ENERGY: 58360 481.3314 1372.4628 1851.9600 69.2349 -249279.0208 28155.0470 89.3261 0.0000 17557.7005 -199701.9580 153.3358 -217259.6586 -199642.9986 153.0917 -36.2650 2.5431 529517.9493 5.5911 5.7258 PRESSURE: 58400 38.895 68.8165 11.4227 40.8031 17.8979 111.76 -33.0174 -8.44675 74.2317 GPRESSURE: 58400 77.3313 41.5784 3.77888 -13.147 25.2256 152.055 8.99639 -83.9526 137.715 PRESSAVG: 58400 -75.6429 74.9857 34.641 55.6323 36.3092 80.4012 -16.2459 -24.912 88.6519 GPRESSAVG: 58400 -74.6773 74.8518 33.5112 54.229 38.1307 78.5384 -19.4647 -26.8142 86.1986 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58400 CPU: 175.384, 0.00287302/step Wall: 175.384, 0.00287302/step, 0.000319224 hours remaining, 206.398438 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: 58400 491.2608 1391.4375 1861.9364 72.1350 -249509.6850 28269.4344 97.7194 0.0000 17645.9304 -199679.8311 154.1063 -217325.7615 -199621.2466 153.2962 43.6749 80.0905 529474.5828 16.4394 16.5507 PRESSURE: 58440 -145.496 -19.7772 150.49 -25.4649 22.2594 235.346 77.1701 161.914 72.412 GPRESSURE: 58440 -114.114 18.3421 135.369 -49.1178 62.2404 208.631 44.1897 139.476 125.098 PRESSAVG: 58440 -41.7986 8.54304 159.872 -6.70789 -8.79815 147.429 99.1562 54.1292 47.2026 GPRESSAVG: 58440 -44.0238 7.3351 156.067 -3.64655 -10.7726 136.961 107.389 60.9334 51.503 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58440 CPU: 175.499, 0.00288234/step Wall: 175.499, 0.00288234/step, 0.000288234 hours remaining, 206.398438 MB of memory in use. ENERGY: 58440 485.4717 1432.2355 1852.8694 72.6288 -249411.4451 28321.8283 97.7713 0.0000 17536.9778 -199611.6623 153.1548 -217148.6401 -199557.7921 153.5845 -16.9414 24.4079 529885.3030 -1.1314 -1.0978 PRESSURE: 58480 -285.452 -66.8857 19.8173 -19.8192 -19.9434 72.2506 44.1824 77.8615 -77.5932 GPRESSURE: 58480 -211.149 -92.4108 24.1762 0.221827 -4.43728 95.8398 6.6214 46.0101 -29.6425 PRESSAVG: 58480 -44.0326 -64.6847 100.327 -51.7793 20.2147 140.96 73.1116 111.734 68.358 GPRESSAVG: 58480 -40.5694 -58.7128 106.585 -53.5689 17.2753 146.921 62.234 97.3613 69.0981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58480 CPU: 175.614, 0.00287882/step Wall: 175.614, 0.00287882/step, 0.000255895 hours remaining, 206.398438 MB of memory in use. ENERGY: 58480 476.6710 1391.3088 1834.2266 74.8056 -249293.1460 28161.4486 91.6027 0.0000 17654.5807 -199608.5020 154.1818 -217263.0827 -199550.8527 153.6833 -127.6628 -81.7430 530374.2360 14.8467 15.2680 PRESSURE: 58520 55.0129 5.63838 -8.7676 70.4494 132.215 51.2526 55.1818 9.2069 -109.308 GPRESSURE: 58520 99.4784 -19.0562 -62.2444 46.3243 185.318 68.3215 91.8434 41.8363 -77.8225 PRESSAVG: 58520 -67.0922 -93.7262 35.0712 -28.4159 110.73 139.489 77.7751 115.561 -47.3194 GPRESSAVG: 58520 -64.5152 -100.53 37.9828 -28.9475 110.454 136.574 76.8858 119.783 -50.1624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58520 CPU: 175.728, 0.00284938/step Wall: 175.728, 0.00284938/step, 0.000221618 hours remaining, 206.398438 MB of memory in use. ENERGY: 58520 472.3694 1398.6465 1843.1829 72.6996 -249574.1825 28425.9952 91.3875 0.0000 17672.8270 -199597.0744 154.3412 -217269.9014 -199543.9002 153.5516 25.9731 68.9914 529980.3523 -1.2271 -1.4078 PRESSURE: 58560 -109.958 53.3274 -72.9836 74.4709 116.864 29.1051 -17.8414 -11.929 -295.524 GPRESSURE: 58560 -70.7893 -19.1923 -34.8379 66.518 158.597 -14.7991 -24.535 46.5274 -251.103 PRESSAVG: 58560 126.567 -39.697 -36.3212 8.2423 3.24308 69.835 32.4095 24.1711 -167.164 GPRESSAVG: 58560 124.268 -37.3499 -44.1813 10.0895 2.87225 65.5888 33.5482 32.4781 -164.829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58560 CPU: 175.843, 0.00286038/step Wall: 175.843, 0.00286038/step, 0.000190692 hours remaining, 206.398438 MB of memory in use. ENERGY: 58560 468.2787 1385.5895 1837.9339 76.4734 -249503.4243 28366.0279 95.4362 0.0000 17694.8709 -199578.8138 154.5337 -217273.6848 -199520.3720 153.5687 -96.2063 -54.4317 529815.4056 -12.4512 -12.5628 PRESSURE: 58600 105.633 16.189 98.1419 5.55322 109.856 69.5913 152.915 71.2388 -58.026 GPRESSURE: 58600 146.586 18.1472 123.031 13.9378 142.372 89.252 138.313 122.892 1.28661 PRESSAVG: 58600 -3.21962 61.4997 9.4805 69.0417 93.1117 9.58951 60.2998 -17.5767 -46.3057 GPRESSAVG: 58600 -6.6579 57.7579 14.6765 70.1336 96.1553 14.5315 64.1046 -17.9507 -45.7477 TIMING: 58600 CPU: 175.957, 0.00286509/step Wall: 175.957, 0.00286509/step, 0.000159172 hours remaining, 206.398438 MB of memory in use. ENERGY: 58600 479.5373 1367.9364 1861.1640 75.3169 -249333.7133 28323.2421 97.2785 0.0000 17608.3253 -199520.9129 153.7779 -217129.2382 -199463.5028 153.6614 52.4877 96.7480 529296.3729 14.5288 14.5833 PRESSURE: 58640 -213.995 8.92262 65.9979 -41.1993 -72.7926 -31.501 81.1724 34.6054 -60.734 GPRESSURE: 58640 -156.401 -64.2408 19.86 17.0206 -37.6541 -6.75399 121.7 38.1167 -27.3374 PRESSAVG: 58640 -50.0477 28.0157 53.4622 -4.88176 143.573 33.6209 89.8131 58.9066 -79.8121 GPRESSAVG: 58640 -53.2441 33.5464 50.6876 -7.19016 144.604 34.9202 96.2824 60.0855 -77.8276 TIMING: 58640 CPU: 176.074, 0.00291374/step Wall: 176.074, 0.00291374/step, 0.000129499 hours remaining, 206.398438 MB of memory in use. ENERGY: 58640 495.3298 1389.3647 1838.4943 76.1128 -248926.0382 27946.5674 95.3664 0.0000 17570.0248 -199514.7779 153.4434 -217084.8027 -199458.7678 153.7694 -115.8406 -73.7975 529968.0450 4.5711 4.5107 PRESSURE: 58680 -225.888 130.247 -81.6125 86.0474 -57.6829 -55.3246 -107.22 40.8521 -165.874 GPRESSURE: 58680 -142.227 141.604 -162.281 72.7799 -28.7619 -58.5531 -85.4246 0.226593 -157.738 PRESSAVG: 58680 -44.5018 106.085 35.6123 57.4601 63.5382 -13.4247 30.0381 85.6643 15.3822 GPRESSAVG: 58680 -46.999 108.318 34.2451 54.2996 64.1322 -8.77991 25.6447 80.3214 17.8262 TIMING: 58680 CPU: 176.191, 0.00293703/step Wall: 176.191, 0.00293703/step, 9.79011e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 58680 479.0498 1419.0354 1843.3151 76.3042 -248977.7210 27961.6160 95.4464 0.0000 17576.4785 -199526.4755 153.4998 -217102.9540 -199472.0473 153.6854 -149.8150 -109.5755 530506.3972 11.4729 11.6531 PRESSURE: 58720 -32.8503 75.9085 14.6814 48.7368 -41.3359 -40.7072 -65.4246 24.6448 41.5347 GPRESSURE: 58720 2.74193 101.432 -23.8872 -24.4357 32.4572 -48.4485 -70.2517 76.1399 55.7026 PRESSAVG: 58720 -53.6745 37.6235 -30.6845 3.96396 39.6453 -22.6553 -85.3972 57.583 48.9164 GPRESSAVG: 58720 -45.4774 31.7902 -25.8656 3.84533 39.0559 -24.9732 -93.5635 56.1687 41.575 TIMING: 58720 CPU: 176.308, 0.00290568/step Wall: 176.308, 0.00290568/step, 6.45706e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 58720 474.5499 1391.8153 1845.4802 71.5159 -249197.5826 28127.1320 91.5549 0.0000 17663.1655 -199532.3688 154.2568 -217195.5342 -199474.2985 153.7506 -10.8838 30.3006 529850.7551 11.6291 11.7178 PRESSURE: 58760 -106.255 -30.5512 68.2596 -26.6692 -20.8222 186.681 15.6431 272.665 -159.401 GPRESSURE: 58760 -105.931 -65.6477 12.5097 -89.3071 45.5231 259.626 40.8042 229.214 -100.756 PRESSAVG: 58760 -173.196 -26.891 89.5536 -40.2996 67.5962 -8.38603 16.403 73.9095 92.446 GPRESSAVG: 58760 -177.616 -23.1103 84.127 -40.8953 67.09 -7.65612 21.6875 75.5546 97.2151 TIMING: 58760 CPU: 176.424, 0.00291381/step Wall: 176.424, 0.00291381/step, 3.23757e-05 hours remaining, 206.398438 MB of memory in use. ENERGY: 58760 496.7771 1408.9530 1856.6474 75.8098 -249068.3023 28062.1777 86.4731 0.0000 17609.3543 -199472.1100 153.7869 -217081.4643 -199416.6959 154.1545 -95.4927 -53.7213 530409.1064 -4.3847 -4.4369 PRESSURE: 58800 -5.6838 -44.4125 -4.37531 -42.5978 24.1696 -70.6023 -55.0641 -17.9494 256.704 GPRESSURE: 58800 31.0055 -17.3385 -24.1474 -36.9146 81.4351 -88.5484 -56.5699 25.2221 275.404 PRESSAVG: 58800 -53.01 -45.8417 71.3229 -45.5785 53.6727 41.2585 33.4558 94.9826 -26.4193 GPRESSAVG: 58800 -51.8571 -40.7694 75.1901 -50.9972 55.2116 42.2992 26.3485 97.6453 -29.3819 TIMING: 58800 CPU: 176.54, 0.0028868/step Wall: 176.54, 0.0028868/step, 0 hours remaining, 206.398438 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: 58800 492.3379 1404.9365 1853.0676 69.7951 -249701.7599 28530.3628 93.0265 0.0000 17807.8688 -199450.3645 155.5205 -217258.2333 -199395.8368 154.4685 91.7301 129.2814 529907.0841 -8.5855 -8.6758 TCL: Setting parameter langevintemp to 157 TCL: Setting parameter langevinpistontemp to 157 TCL: Running for 600 steps PRESSURE: 58800 -7.05304 -43.9135 -7.76274 -42.0988 27.2801 -67.9515 -58.4515 -15.2989 259.641 GPRESSURE: 58800 30.9483 -17.5659 -24.4137 -37.142 81.3689 -88.4115 -56.8362 25.3586 275.252 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 492.3379 1404.9365 1853.0676 69.7951 -249701.7600 28530.3628 93.0265 0.0000 17807.3451 -199450.8883 155.5160 -217258.2334 -199395.6527 155.5160 93.2893 129.1897 529907.0841 93.2893 129.1897 PRESSURE: 58840 -297.938 47.3368 91.6353 60.8856 -207.954 251.045 46.2547 261.745 -249.506 GPRESSURE: 58840 -239.399 31.1535 113.601 110.055 -168.622 172.195 105.103 292.859 -238.074 PRESSAVG: 58840 -161.521 -1.90345 143.352 8.94014 6.77001 96.779 90.8407 136.101 113.468 GPRESSAVG: 58840 -160.559 -7.25399 141.912 17.0373 0.212071 95.1684 104.338 131.643 118.654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58840 CPU: 176.662, 0.00288317/step Wall: 176.662, 0.00288317/step, 0.000448492 hours remaining, 206.398438 MB of memory in use. ENERGY: 58840 474.7813 1422.7485 1836.5162 75.0174 -249017.5087 27995.8824 99.0603 0.0000 17653.2052 -199460.2973 154.1698 -217113.5025 -199408.1974 154.4626 -251.7992 -215.3649 530633.2963 -13.7610 -13.8976 PRESSURE: 58880 57.6782 -40.172 183.134 -8.58094 224.762 125.948 137.972 130.514 220.092 GPRESSURE: 58880 176.93 -12.8912 165.898 -43.0167 250.905 122.311 105.939 194.841 194.963 PRESSAVG: 58880 -40.2869 -41.4586 77.3395 -18.4317 81.2813 73.4004 40.716 85.8653 -12.9503 GPRESSAVG: 58880 -38.1486 -42.3363 74.8357 -13.8535 87.5776 77.0971 29.9522 85.4324 -20.9108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58880 CPU: 176.777, 0.00288629/step Wall: 176.777, 0.00288629/step, 0.000416909 hours remaining, 206.398438 MB of memory in use. ENERGY: 58880 487.2614 1384.3316 1843.8530 77.3169 -249456.2914 28471.6083 93.8542 0.0000 17635.2252 -199462.8408 154.0128 -217098.0660 -199407.0364 154.1897 167.5106 207.5991 529663.6016 9.3480 9.5061 PRESSURE: 58920 -50.4384 -26.2732 72.0998 30.9133 170.565 -37.9024 61.7439 -113.294 -53.1147 GPRESSURE: 58920 -3.41085 31.112 51.4611 -4.37908 223.213 -5.79415 98.1155 -89.6386 -24.9139 PRESSAVG: 58920 -73.6677 -33.6738 110.726 11.8231 101.44 119.75 74.8232 73.1062 -32.1855 GPRESSAVG: 58920 -74.0864 -32.6552 103.995 3.41899 101.697 114.427 84.5869 73.6006 -31.6835 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58920 CPU: 176.893, 0.00290637/step Wall: 176.893, 0.00290637/step, 0.000387517 hours remaining, 206.398438 MB of memory in use. ENERGY: 58920 472.8009 1404.9977 1825.0208 77.7415 -249398.1594 28429.8906 91.1119 0.0000 17586.2682 -199510.3278 153.5853 -217096.5960 -199450.5468 153.8957 22.3374 64.9628 529326.0129 -1.4709 -1.3575 PRESSURE: 58960 -107.659 70.2911 117.782 95.012 -302.09 85.1932 86.8207 -29.6782 14.6204 GPRESSURE: 58960 -45.9377 50.0627 51.3145 68.8703 -297.978 57.0937 137.872 -23.6301 72.5084 PRESSAVG: 58960 -47.6801 -1.63986 111.88 48.1071 -17.3416 86.9272 99.9536 -7.4263 15.1736 GPRESSAVG: 58960 -45.6747 2.47313 120.276 41.389 -22.06 87.0337 96.6575 -3.08497 16.1541 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58960 CPU: 177.01, 0.00290779/step Wall: 177.01, 0.00290779/step, 0.000355396 hours remaining, 206.398438 MB of memory in use. ENERGY: 58960 469.7906 1399.4566 1824.0775 77.9007 -249016.8658 28065.0188 94.2044 0.0000 17599.8957 -199486.5214 153.7043 -217086.4171 -199427.8284 153.7366 -131.7095 -90.4690 530373.4267 -16.6160 -17.1935 PRESSURE: 59000 -56.378 17.6423 167.982 -7.86574 359.215 187.125 147.923 65.9237 129.871 GPRESSURE: 59000 -46.0792 20.3071 152.18 32.0862 386.996 162.098 149.685 36.4297 205.617 PRESSAVG: 59000 -83.835 41.8781 90.1402 39.2889 58.6631 73.3916 60.3783 -40.1968 -35.983 GPRESSAVG: 59000 -86.6166 39.8586 76.3119 47.3771 61.0505 80.3311 68.4837 -50.6258 -35.6264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59000 CPU: 177.127, 0.00294388/step Wall: 177.127, 0.00294388/step, 0.000327097 hours remaining, 206.398438 MB of memory in use. ENERGY: 59000 493.3263 1401.2003 1837.3199 74.9230 -249563.7138 28484.9954 95.6672 0.0000 17717.1939 -199459.0878 154.7287 -217176.2816 -199401.5373 154.3747 144.2360 182.1779 529401.8833 -20.3850 -20.3975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59040 52.6784 70.5676 46.6377 -11.6995 106.248 -3.40238 35.634 -112.227 -34.4348 GPRESSURE: 59040 43.4821 54.7523 91.2292 -8.48805 162.31 -45.5077 -42.0372 -111.878 28.0895 PRESSAVG: 59040 -25.2417 70.8926 53.3133 17.2025 -11.9164 70.5226 40.3372 -58.1323 135.447 GPRESSAVG: 59040 -25.2789 66.5795 71.631 19.6071 -14.6285 59.9562 24.114 -46.704 136.988 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59040 CPU: 177.28, 0.0038099/step Wall: 177.28, 0.0038099/step, 0.00038099 hours remaining, 206.406250 MB of memory in use. ENERGY: 59040 478.5676 1381.5212 1845.6155 84.4982 -249144.9126 28187.3852 98.1556 0.0000 17628.1713 -199440.9980 153.9512 -217069.1693 -199381.4229 154.0379 41.4973 77.9606 529812.6162 32.7630 32.3601 PRESSURE: 59080 -110.392 -83.2987 54.6014 -157.581 109.593 166.324 -4.53077 101.789 71.9002 GPRESSURE: 59080 -53.6156 -65.3198 57.8589 -138.782 150.047 209.512 -6.90175 51.1232 93.45 PRESSAVG: 59080 -117.869 23.2773 -14.6426 -61.4476 156.738 57.0059 -37.3231 -10.8977 10.004 GPRESSAVG: 59080 -117.439 26.9685 -10.7453 -64.0385 154.848 65.1524 -30.78 -15.543 11.5299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59080 CPU: 177.395, 0.00286894/step Wall: 177.395, 0.00286895/step, 0.000255017 hours remaining, 206.406250 MB of memory in use. ENERGY: 59080 502.2148 1418.8586 1838.5899 67.9688 -249249.4962 28208.6911 94.8396 0.0000 17663.9524 -199454.3811 154.2637 -217118.3335 -199396.7291 154.0913 23.7005 63.2938 529723.8330 16.2908 16.3128 PRESSURE: 59120 -243.599 12.0999 -64.5547 6.35939 42.6084 -11.7949 -135.863 -56.0919 -168.89 GPRESSURE: 59120 -228.251 -23.5134 -138.788 21.895 135.165 -10.2133 -39.5377 -7.82926 -154.014 PRESSAVG: 59120 -89.7032 -69.275 39.9236 -105.787 14.0427 131.583 -28.3787 66.3951 40.9651 GPRESSAVG: 59120 -89.4456 -67.4949 38.4065 -102.757 14.8307 133.29 -27.8254 65.395 39.5756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59120 CPU: 177.51, 0.00287602/step Wall: 177.51, 0.00287603/step, 0.000223691 hours remaining, 206.406250 MB of memory in use. ENERGY: 59120 496.5820 1412.7581 1838.7974 71.9912 -249025.4296 28041.3244 90.5437 0.0000 17644.5712 -199428.8617 154.0944 -217073.4329 -199371.1110 154.2563 -123.2937 -82.3668 530606.0127 -11.5652 -11.6797 PRESSURE: 59160 -113.735 -90.1336 -71.7981 -42.0578 -63.1058 96.9537 -150.213 160.933 -24.3793 GPRESSURE: 59160 -66.0017 -125.879 -71.6926 -42.4675 -32.8633 60.1986 -140.727 127.675 17.5058 PRESSAVG: 59160 -154.42 -35.5925 -79.7307 -6.08721 120.373 45.695 -154.457 55.8191 21.843 GPRESSAVG: 59160 -153.756 -36.6832 -84.0418 -9.4972 119.808 39.1882 -154.316 53.4994 21.6408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59160 CPU: 177.627, 0.00292356/step Wall: 177.627, 0.00292356/step, 0.000194904 hours remaining, 206.406250 MB of memory in use. ENERGY: 59160 483.8611 1425.2418 1830.9498 74.5627 -249177.0022 28160.1316 87.9903 0.0000 17743.2093 -199371.0556 154.9559 -217114.2648 -199311.9725 154.6381 -67.0732 -27.1198 529968.0491 -4.0681 -4.1024 PRESSURE: 59200 -233.603 -120.455 181.088 -114.766 25.012 -66.8163 131.125 51.0324 72.9037 GPRESSURE: 59200 -199.835 -81.2337 219.114 -151.585 80.1179 -67.2107 174.397 115.023 85.0946 PRESSAVG: 59200 -67.6725 -123.64 38.4274 -98.0625 84.5103 60.2923 -27.8392 151.073 24.65 GPRESSAVG: 59200 -68.2114 -119.025 36.6183 -98.3965 88.7627 65.4926 -24.0423 153.794 20.8476 TIMING: 59200 CPU: 177.743, 0.00291205/step Wall: 177.743, 0.00291206/step, 0.000161781 hours remaining, 206.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 59200 504.7669 1431.8037 1829.5054 71.5958 -248966.8622 28055.8050 91.2741 0.0000 17642.0141 -199340.0972 154.0721 -216982.1113 -199284.2998 154.8158 -45.2290 -11.5407 529741.3310 13.8293 13.7996 PRESSURE: 59240 -138.458 18.681 -71.7977 -21.6693 91.3423 -27.5905 -79.7548 137.8 249.33 GPRESSURE: 59240 -81.1618 3.80642 -85.2307 3.36949 127.475 -10.6487 -15.9612 90.8514 270.868 PRESSAVG: 59240 -116.757 0.461987 52.8016 -15.8255 -42.0141 -12.3666 16.557 139.395 25.7224 GPRESSAVG: 59240 -119.478 1.84736 49.7126 -18.5888 -41.1173 -16.4384 15.3494 135.57 27.5502 TIMING: 59240 CPU: 177.86, 0.00292474/step Wall: 177.86, 0.00292474/step, 0.000129988 hours remaining, 206.406250 MB of memory in use. ENERGY: 59240 491.1376 1405.4219 1837.8828 69.2991 -249146.3030 28252.8304 93.3472 0.0000 17677.0791 -199319.3047 154.3783 -216996.3839 -199264.0780 154.4356 67.4048 105.7269 529444.0382 -44.3495 -44.3483 PRESSURE: 59280 -82.9187 97.0568 -1.95778 53.9979 60.3675 -82.8118 -24.2592 25.6253 -138.726 GPRESSURE: 59280 -38.9941 39.1178 60.165 135.154 102.372 -74.9422 -12.8657 -19.5687 -108.014 PRESSAVG: 59280 -94.9059 42.1634 85.095 4.69279 34.463 -35.6375 86.3948 120.637 12.7876 GPRESSAVG: 59280 -98.8611 34.5264 93.1135 8.01794 35.651 -34.4506 85.1212 122.281 15.8178 TIMING: 59280 CPU: 177.976, 0.00289658/step Wall: 177.976, 0.00289658/step, 9.65528e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 59280 472.8073 1412.2556 1832.8229 67.9840 -248865.7628 27977.9795 96.7352 0.0000 17736.4849 -199268.6935 154.8971 -217005.1784 -199212.9999 154.6183 -53.7589 -14.8788 529917.0110 -15.8851 -15.7974 PRESSURE: 59320 9.48522 -89.2991 158.967 -137.321 18.0925 80.8496 136.779 17.1658 181.815 GPRESSURE: 59320 52.2386 -73.7459 114.779 -81.5614 34.0787 42.7856 161.448 -19.2208 234.688 PRESSAVG: 59320 -95.9589 14.0195 45.8751 -40.4134 45.4415 -48.9093 18.3928 -42.4536 74.0843 GPRESSAVG: 59320 -93.9599 14.9895 40.0919 -38.2471 45.1629 -47.2279 20.4972 -35.6298 73.0896 TIMING: 59320 CPU: 178.092, 0.00291139/step Wall: 178.092, 0.00291139/step, 6.46976e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 59320 467.7106 1395.9210 1848.1089 68.6461 -249107.4092 28204.7832 91.1836 0.0000 17791.7921 -199239.2637 155.3801 -217031.0558 -199181.1569 154.7689 69.7975 107.0019 529870.2786 7.8557 8.0975 PRESSURE: 59360 -62.2007 40.7871 -26.4795 24.4721 -69.9493 236.634 -46.9283 112.136 34.9877 GPRESSURE: 59360 7.6614 49.2672 39.7677 52.8968 -12.4394 233.277 -82.7562 122.903 36.137 PRESSAVG: 59360 -47.7636 -62.8911 60.8936 -98.3583 0.0656849 133.933 38.1875 43.4568 103.551 GPRESSAVG: 59360 -45.6882 -68.9285 61.0186 -93.8243 0.519853 131.521 35.1745 40.1138 102.135 TIMING: 59360 CPU: 178.208, 0.00289605/step Wall: 178.208, 0.00289605/step, 3.21783e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 59360 470.1973 1446.4521 1826.5942 76.4027 -249190.6999 28211.6894 91.6188 0.0000 17778.3129 -199289.4326 155.2624 -217067.7455 -199234.7372 155.1248 -32.3874 10.4530 530184.5863 18.6178 18.9888 PRESSURE: 59400 -124.814 -181.981 61.8248 -115.775 21.1623 199.134 -1.60302 21.0788 -189.359 GPRESSURE: 59400 -113.995 -114.459 62.0181 -171.369 78.5984 204.889 23.9543 -21.9121 -141.496 PRESSAVG: 59400 0.704073 -86.9777 70.1552 -52.8168 132.701 239.973 34.6997 81.0407 -41.996 GPRESSAVG: 59400 2.21354 -75.822 72.4272 -57.6872 129.618 238.822 38.7687 78.7562 -40.9374 TIMING: 59400 CPU: 178.324, 0.00289245/step Wall: 178.324, 0.00289245/step, 0 hours remaining, 206.406250 MB of memory in use. ENERGY: 59400 483.4304 1422.8756 1851.6636 79.0933 -249101.6197 28092.9152 89.2430 0.0000 17781.4882 -199300.9103 155.2902 -217082.3985 -199244.9435 154.9104 -97.6701 -58.9645 530296.4345 30.4698 30.2980 TCL: Setting parameter langevintemp to 158 TCL: Setting parameter langevinpistontemp to 158 TCL: Running for 600 steps PRESSURE: 59400 -124.563 -182.307 65.0419 -116.101 20.5808 197.989 1.61395 19.9338 -187.11 GPRESSURE: 59400 -114.32 -114.345 61.9528 -171.255 78.6187 204.925 23.889 -21.8755 -141.282 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 59400 483.4304 1422.8756 1851.6636 79.0933 -249101.6194 28092.9152 89.2430 0.0000 17780.9532 -199301.4450 155.2855 -217082.3982 -199245.9985 155.2855 -97.0308 -58.9945 530296.4345 -97.0308 -58.9945 PRESSURE: 59440 -50.2937 -116.319 43.0951 -20.1472 179.191 243.835 -42.4117 171.303 -86.4235 GPRESSURE: 59440 -8.04306 -49.3539 53.8228 -62.9454 221.988 235.852 -115.563 100.314 -44.4576 PRESSAVG: 59440 -87.5912 -140.151 101.009 -54.6001 73.2129 203.563 12.4617 65.7131 -9.62998 GPRESSAVG: 59440 -85.8359 -139.781 101.797 -52.788 74.7736 202.233 7.18742 69.0365 -11.7136 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59440 CPU: 178.447, 0.00291294/step Wall: 178.447, 0.00291294/step, 0.000453124 hours remaining, 206.406250 MB of memory in use. ENERGY: 59440 480.8738 1438.4988 1832.8957 68.3101 -249140.6839 28201.2068 88.4305 0.0000 17788.3400 -199242.1283 155.3500 -217030.4683 -199187.5395 155.1799 14.1578 56.4958 530347.1604 -8.0028 -7.5920 PRESSURE: 59480 -241.477 -137.305 65.0762 -76.9161 -108.585 -136.346 64.4311 -120.001 -117.346 GPRESSURE: 59480 -189.026 -161.098 54.2845 -35.0488 -95.2707 -192.875 96.5451 -70.6484 -73.4683 PRESSAVG: 59480 -17.3473 -137.776 29.3694 -65.0222 -9.85447 20.5193 -21.4564 13.1401 30.341 GPRESSAVG: 59480 -17.0418 -141.4 31.3218 -64.3596 -8.66848 21.8454 -17.9912 12.2725 29.3707 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59480 CPU: 178.563, 0.00290095/step Wall: 178.563, 0.00290095/step, 0.000419026 hours remaining, 206.406250 MB of memory in use. ENERGY: 59480 477.3155 1414.5885 1854.4235 73.8598 -248948.2090 28005.0641 89.4793 0.0000 17815.7373 -199217.7410 155.5893 -217033.4783 -199161.6205 155.5393 -155.8027 -119.2549 530476.9436 1.0464 1.2201 PRESSURE: 59520 -106.474 54.4816 -104.253 74.3816 -14.611 10.4298 -29.8528 56.4651 -159.56 GPRESSURE: 59520 -77.2142 21.9302 -127.556 36.3237 45.0054 -14.7437 -22.3443 103.592 -131.835 PRESSAVG: 59520 -35.2083 -52.9194 -58.9587 -11.6173 -10.3007 -32.0213 -4.24901 -5.5876 125.898 GPRESSAVG: 59520 -34.1619 -55.3902 -67.1809 -9.16982 -10.8991 -38.349 -5.83501 -1.66656 125.524 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59520 CPU: 178.68, 0.00290743/step Wall: 178.68, 0.00290743/step, 0.000387658 hours remaining, 206.406250 MB of memory in use. ENERGY: 59520 462.9744 1409.6551 1841.6959 66.5526 -248905.7177 28055.6992 87.0838 0.0000 17761.5165 -199220.5402 155.1157 -216982.0567 -199162.0573 155.3502 -93.5483 -54.6811 530113.3155 26.7962 26.8211 PRESSURE: 59560 -153.072 -101.971 47.1139 -129.062 82.4879 -41.8779 116.044 -20.7653 -27.0781 GPRESSURE: 59560 -72.0662 -116.1 93.3559 -108.959 125.464 -68.3713 79.3187 -17.1097 -24.6346 PRESSAVG: 59560 -71.5034 -78.2083 -48.8483 -83.3686 108.872 95.8174 29.3416 136.752 -61.8273 GPRESSAVG: 59560 -70.2714 -76.8092 -48.0808 -89.5107 104.961 108.659 29.7309 133.075 -58.4112 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59560 CPU: 178.795, 0.00289382/step Wall: 178.795, 0.00289382/step, 0.000353689 hours remaining, 206.406250 MB of memory in use. ENERGY: 59560 490.3814 1410.0709 1851.1505 80.4970 -249199.0195 28263.5467 89.5052 0.0000 17815.0531 -199198.8148 155.5833 -217013.8679 -199141.5267 155.7298 -32.5541 9.5877 530071.9838 -8.1528 -7.9072 PRESSURE: 59600 -127.516 20.44 127.363 -18.015 -171.066 72.1597 74.9917 89.1322 -183.322 GPRESSURE: 59600 -118.742 -42.2052 98.8505 16.081 -82.6301 78.6076 158.84 118.663 -162.622 PRESSAVG: 59600 -9.42342 -23.5414 -5.82315 -60.1291 84.1138 99.6651 6.11504 122.78 -40.7617 GPRESSAVG: 59600 -16.9462 -27.4719 1.38305 -55.8172 89.6248 91.3523 0.614144 118.145 -39.0065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59600 CPU: 178.91, 0.00287236/step Wall: 178.91, 0.00287236/step, 0.000319151 hours remaining, 206.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 59600 482.5278 1421.8522 1843.8009 64.7246 -248890.8894 28030.0064 91.9948 0.0000 17791.4421 -199164.5405 155.3771 -216955.9826 -199109.6440 155.4806 -160.6347 -121.3312 530594.4336 11.3096 11.2241 PRESSURE: 59640 -144.584 -71.4442 133.455 -124.372 -65.5192 121.816 0.774844 63.1545 -112.98 GPRESSURE: 59640 -39.6445 -32.7915 158.033 -89.0359 -22.9423 85.7559 23.721 112.858 -131.766 PRESSAVG: 59640 -94.426 79.5118 221.797 42.0253 131.653 73.5686 120.844 68.4863 -54.552 GPRESSAVG: 59640 -90.2554 82.817 221.276 47.7642 128.802 74.4151 126.582 75.2853 -55.1636 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59640 CPU: 179.026, 0.00289277/step Wall: 179.026, 0.00289277/step, 0.000289277 hours remaining, 206.406250 MB of memory in use. ENERGY: 59640 466.7593 1398.7943 1835.6879 72.6471 -248812.4747 28056.9921 87.0832 0.0000 17774.4256 -199120.0851 155.2285 -216894.5107 -199060.7517 155.7008 -107.6944 -64.7842 530665.6185 -5.7749 -5.5391 PRESSURE: 59680 96.1485 -17.4045 150.65 -40.1618 8.00415 64.8626 2.66555 -45.4777 85.0367 GPRESSURE: 59680 90.7896 7.82763 68.4616 -44.2427 61.6361 170.696 81.9174 -103.899 153.058 PRESSAVG: 59680 27.627 -38.4841 145.975 -79.2877 48.3264 160.854 6.82195 62.2012 -101.959 GPRESSAVG: 59680 28.5205 -40.8122 144.348 -84.4867 49.9796 159.625 8.53826 60.9417 -104.258 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59680 CPU: 179.141, 0.00288414/step Wall: 179.141, 0.00288414/step, 0.000256368 hours remaining, 206.406250 MB of memory in use. ENERGY: 59680 464.8121 1398.8059 1861.2042 69.4470 -249020.0317 28223.5957 88.5557 0.0000 17793.3576 -199120.2534 155.3938 -216913.6111 -199066.3690 155.9050 63.0631 101.8279 530018.6073 -8.6686 -8.5859 PRESSURE: 59720 -79.6626 -40.7954 70.0282 -46.1952 160.282 212.53 -0.179497 191.022 -44.4855 GPRESSURE: 59720 -14.2799 -12.9925 112.913 31.1788 168.44 223.812 -42.5161 153.935 -1.98019 PRESSAVG: 59720 -10.6094 -12.0409 76.9191 -22.6403 50.1642 150.279 -42.1914 70.9663 -89.6731 GPRESSAVG: 59720 -11.1039 -13.2587 76.327 -26.3425 50.2492 156.941 -42.6231 72.2354 -88.0989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59720 CPU: 179.257, 0.00290179/step Wall: 179.257, 0.00290179/step, 0.000225695 hours remaining, 206.406250 MB of memory in use. ENERGY: 59720 473.9216 1405.0634 1836.9545 85.2213 -249105.9935 28263.5916 92.6111 0.0000 17885.7688 -199062.8610 156.2009 -216948.6299 -199008.0876 155.8306 12.0446 50.7267 530215.9928 -16.7061 -16.3179 PRESSURE: 59760 20.255 -42.7904 148.406 -33.1705 -198.47 -9.97571 148.383 -35.6615 -73.5888 GPRESSURE: 59760 43.0011 -31.8116 151.737 -41.766 -108.759 -52.8533 125.115 -0.286305 -67.1166 PRESSAVG: 59760 18.3258 -98.1041 113.811 -96.7831 125.724 60.6404 87.6028 40.1427 -102.661 GPRESSAVG: 59760 20.8657 -91.6249 114.085 -98.9848 125.736 58.7873 85.7114 37.6691 -104.373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59760 CPU: 179.373, 0.00288547/step Wall: 179.373, 0.00288547/step, 0.000192365 hours remaining, 206.406250 MB of memory in use. ENERGY: 59760 472.2798 1417.9883 1841.8455 82.6815 -249104.7980 28258.3112 92.3271 0.0000 17941.0619 -198998.3028 156.6838 -216939.3646 -198939.3664 156.5430 -83.9346 -44.2915 530826.3656 13.7964 14.0762 PRESSURE: 59800 -108.078 -142.597 105.274 -139.898 110.227 -52.8192 63.9691 -65.8878 98.2758 GPRESSURE: 59800 -51.4002 -43.3509 90.9392 -145.071 132.131 -79.2728 60.4096 -35.7984 134.399 PRESSAVG: 59800 35.1996 -9.3812 16.8457 3.58615 -59.6094 14.9046 5.10806 2.92896 59.2867 GPRESSAVG: 59800 32.0526 -8.80229 17.892 1.11472 -58.7691 13.0554 5.0757 5.81256 61.813 TIMING: 59800 CPU: 179.488, 0.00287293/step Wall: 179.488, 0.00287293/step, 0.000159607 hours remaining, 206.406250 MB of memory in use. ENERGY: 59800 460.5029 1377.4029 1840.9116 73.1893 -248971.6275 28203.9149 93.1878 0.0000 17944.9335 -198977.5845 156.7176 -216922.5180 -198916.9661 156.4676 33.4750 71.7102 530430.3292 11.6257 11.6988 PRESSURE: 59840 107.903 33.4107 31.4312 10.4361 174.019 -14.4041 -44.5508 -13.6141 216.647 GPRESSURE: 59840 82.0808 -14.3909 -3.18171 42.945 227.216 -44.0025 -56.5845 38.0766 290.929 PRESSAVG: 59840 -96.0914 -31.1461 52.0019 -36.1465 134.334 -31.0623 -10.8773 -44.8218 -50.0537 GPRESSAVG: 59840 -95.8121 -31.3932 44.0976 -29.5928 133.346 -27.0931 -6.35377 -47.6746 -49.9906 TIMING: 59840 CPU: 179.604, 0.00289536/step Wall: 179.604, 0.00289536/step, 0.000128683 hours remaining, 206.406250 MB of memory in use. ENERGY: 59840 475.7157 1407.5801 1843.2022 73.8635 -249047.6780 28302.7268 93.0043 0.0000 17887.5253 -198964.0600 156.2162 -216851.5853 -198905.4046 156.3757 166.1894 200.0751 529970.0451 -3.9372 -4.1524 PRESSURE: 59880 -131.665 -56.829 162.041 -90.6666 64.1119 42.758 80.2703 -25.5807 -287.813 GPRESSURE: 59880 -80.9789 -24.4596 133.86 -70.1317 95.5613 -17.7627 74.1279 58.394 -254.23 PRESSAVG: 59880 -26.1125 -72.3154 142.365 -101.861 52.0848 66.8589 58.3297 42.3838 69.6356 GPRESSAVG: 59880 -20.6783 -76.7842 147.738 -104.506 49.8859 70.4648 58.4577 40.5139 67.5442 TIMING: 59880 CPU: 179.72, 0.00289982/step Wall: 179.72, 0.00289982/step, 9.66607e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 59880 480.0046 1407.2627 1841.8592 70.1025 -248851.4730 28020.3487 90.1476 0.0000 17976.5334 -198965.2143 156.9935 -216941.7478 -198906.6166 156.5705 -118.4554 -79.8825 530406.9736 31.8693 32.2506 PRESSURE: 59920 -71.015 -18.8708 108.11 -30.1455 125.428 2.39439 44.8609 -72.6664 128.502 GPRESSURE: 59920 -46.3041 -17.1107 107.27 -11.9232 171.936 -28.3695 7.81304 -26.4944 165.593 PRESSAVG: 59920 -122.412 -27.5635 104.359 -48.391 132.485 39.1241 21.4735 -42.7438 -14.3541 GPRESSAVG: 59920 -120.976 -24.1392 106.985 -49.0471 131.238 34.3713 9.1196 -33.482 -14.4531 TIMING: 59920 CPU: 179.835, 0.00289232/step Wall: 179.835, 0.00289232/step, 6.42738e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 59920 475.3966 1412.1247 1834.1547 72.3220 -249027.6859 28318.2360 90.3012 0.0000 17845.1049 -198980.0459 155.8457 -216825.1507 -198922.9062 156.5889 60.9714 97.0749 530262.4340 -1.4269 -1.3969 PRESSURE: 59960 -63.0938 -25.3366 117.688 -52.5054 -119.582 91.9376 122.047 83.9736 -288.662 GPRESSURE: 59960 -49.5349 -17.3038 134.914 -63.6128 -98.1908 87.9171 94.8163 80.8332 -212.595 PRESSAVG: 59960 -94.5641 -15.9791 84.1695 -41.0085 71.0027 12.3422 62.8514 -35.488 -17.9949 GPRESSAVG: 59960 -103.743 -14.7031 87.2449 -46.0007 78.882 9.85865 67.5011 -43.0139 -17.5867 TIMING: 59960 CPU: 179.952, 0.00291761/step Wall: 179.952, 0.00291761/step, 3.24179e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 59960 480.9381 1420.2927 1857.1873 74.8189 -248736.4135 28036.6754 90.6468 0.0000 17820.5086 -198955.3458 155.6309 -216775.8544 -198901.3606 156.2744 -157.1126 -120.1069 530790.0542 -13.8521 -14.1491 PRESSURE: 60000 -33.6271 81.6041 61.4258 111.053 41.6008 -29.0831 91.4205 65.3847 -216.032 GPRESSURE: 60000 6.03236 72.769 80.818 118.93 77.3306 -25.9538 102.6 65.1636 -171.945 PRESSAVG: 60000 -7.10574 21.064 68.5397 24.5297 175.162 -61.8723 80.7872 -13.3815 -102.308 GPRESSAVG: 60000 -4.11657 26.6006 65.8062 24.3329 168.416 -57.6972 79.2343 -9.1322 -98.5963 TIMING: 60000 CPU: 180.068, 0.00291189/step Wall: 180.068, 0.00291188/step, 0 hours remaining, 206.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 480.0218 1418.1456 1839.1310 72.0125 -248940.6450 28121.0388 86.4995 0.0000 17961.0953 -198962.7005 156.8587 -216923.7958 -198908.5818 156.6201 -69.3526 -29.5272 529676.0981 21.9160 21.9010 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 -30.644 83.2034 58.7626 112.652 40.8819 -31.0545 88.7576 63.4133 -215.916 GPRESSURE: 60000 5.99971 72.9608 81.0726 119.122 76.7697 -26.3011 102.855 64.8163 -171.891 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 480.0218 1418.1456 1839.1310 72.0125 -248940.6446 28121.0388 86.4995 0.0000 17960.5580 -198963.2374 156.8540 -216923.7954 -198907.8657 156.8540 -68.5593 -29.7071 529676.0981 -68.5593 -29.7071 PRESSURE: 60040 64.8078 -62.7059 87.5037 -14.5117 168.378 14.4044 106.089 142.172 -112.581 GPRESSURE: 60040 94.7178 -7.29646 59.628 -73.8955 263.695 91.7658 76.2812 29.2784 -134.79 PRESSAVG: 60040 76.6179 -18.7074 55.5838 19.4897 46.1169 -36.7115 89.4899 81.1111 -111.898 GPRESSAVG: 60040 73.5212 -31.8202 49.7634 30.1605 51.0715 -34.0972 95.9497 71.1471 -113.957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60040 CPU: 180.35, 0.00288186/step Wall: 180.35, 0.00288186/step, 0.00044829 hours remaining, 206.406250 MB of memory in use. ENERGY: 60040 458.9716 1421.5350 1830.8381 73.9509 -249032.7270 28315.6812 88.0267 0.0000 17947.5176 -198896.2059 156.7401 -216843.7235 -198838.1864 156.3760 40.2018 74.5411 529952.3085 3.6123 3.5453 PRESSURE: 60080 12.343 -7.15055 13.4419 -7.25647 126.958 -49.9232 28.1684 64.4093 -10.1775 GPRESSURE: 60080 29.1237 -72.4667 82.0434 12.6343 187.688 -92.488 7.60646 77.3391 30.2555 PRESSAVG: 60080 -111.18 -74.5414 45.0819 -44.9145 137.251 -15.7692 63.4941 118.259 -113.352 GPRESSAVG: 60080 -109.684 -72.0838 56.5115 -48.283 136.926 -19.099 57.9569 129.781 -114.129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60080 CPU: 180.466, 0.00290582/step Wall: 180.466, 0.00290583/step, 0.00041973 hours remaining, 206.406250 MB of memory in use. ENERGY: 60080 478.1358 1402.1054 1824.3070 69.3139 -248912.5284 28217.4184 94.2780 0.0000 17944.5021 -198882.4677 156.7138 -216826.9698 -198826.9948 156.7202 43.0413 82.3556 529847.6562 -29.0937 -28.9623 PRESSURE: 60120 -106.527 -70.1628 49.3034 -72.0333 -180.985 66.642 0.854312 155.509 -94.0238 GPRESSURE: 60120 -63.5334 -48.1633 52.1583 -104.413 -114.121 -27.1344 -8.10192 134.471 -88.7377 PRESSAVG: 60120 37.2179 -121.835 49.9501 -124.487 53.1774 39.9674 26.6067 133.165 -51.3733 GPRESSAVG: 60120 37.7553 -112.546 40.1939 -131.033 55.0867 31.3754 29.1278 134.334 -53.7449 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60120 CPU: 180.582, 0.0028944/step Wall: 180.582, 0.0028944/step, 0.00038592 hours remaining, 206.406250 MB of memory in use. ENERGY: 60120 468.5829 1437.3438 1824.5877 74.1173 -248547.3169 27871.9148 95.6638 0.0000 17917.1881 -198857.9186 156.4753 -216775.1067 -198799.6417 157.0454 -127.1788 -88.7974 530376.1629 13.0073 13.0324 PRESSURE: 60160 -83.3747 -12.8387 209.092 -25.8735 75.4799 -7.50309 75.0975 -10.5067 -77.1047 GPRESSURE: 60160 -7.53618 -36.7519 151.544 -27.5215 71.5423 -62.7508 154.46 21.1523 -34.9394 PRESSAVG: 60160 -14.3294 -59.0298 124.012 -64.7309 172.637 35.0034 36.5345 89.5152 -62.8425 GPRESSAVG: 60160 -15.3432 -68.0822 128.655 -61.9928 169.161 41.9525 33.8355 86.1421 -58.7499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60160 CPU: 180.698, 0.00289838/step Wall: 180.698, 0.00289838/step, 0.000354246 hours remaining, 206.406250 MB of memory in use. ENERGY: 60160 497.6858 1375.4682 1851.1598 70.5818 -248747.4447 28132.7579 87.4179 0.0000 17905.0738 -198827.2995 156.3695 -216732.3733 -198765.0218 156.4900 -28.3332 9.6889 530009.8301 31.8216 31.6892 LDB: ============= START OF LOAD BALANCING ============== 184.482 LDB: ============== END OF LOAD BALANCING =============== 184.482 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 184.484 PRESSURE: 60200 39.4259 -15.5563 179.412 -42.6334 242.393 79.0263 10.5693 37.2894 -8.07512 GPRESSURE: 60200 74.1047 -54.7553 149.11 -40.2333 289.983 97.5353 66.1937 -47.4209 23.278 PRESSAVG: 60200 -109.807 -20.8163 224.488 -42.9501 75.0214 137.558 63.816 115.727 -57.6974 GPRESSAVG: 60200 -112.472 -17.6999 223.383 -44.6748 72.6391 134.918 69.6762 115.86 -52.7289 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60200 CPU: 180.816, 0.00295114/step Wall: 180.816, 0.00295114/step, 0.000327904 hours remaining, 208.718750 MB of memory in use. ENERGY: 60200 486.4233 1421.3864 1850.9291 72.3467 -248917.4150 28285.2006 96.2298 0.0000 17899.7698 -198805.1294 156.3231 -216704.8992 -198751.2836 156.7218 91.2478 129.1217 529746.9836 -30.8276 -30.8538 PRESSURE: 60240 -194.999 112.99 203.178 58.2151 -39.2718 73.9173 82.9279 -67.2459 -229.274 GPRESSURE: 60240 -188.808 132.33 232.201 80.814 29.9152 98.787 77.2332 -49.2954 -192.674 PRESSAVG: 60240 -35.8822 47.9335 229.488 7.43164 178.512 98.8564 69.7461 -17.1103 -137.261 GPRESSAVG: 60240 -35.8315 50.402 224.103 5.58707 182.812 110.084 70.3447 -22.6518 -140.624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60240 CPU: 180.933, 0.00292218/step Wall: 180.933, 0.00292218/step, 0.000292218 hours remaining, 208.718750 MB of memory in use. ENERGY: 60240 495.3066 1421.1942 1832.2204 77.9094 -248482.9500 27791.1002 100.7435 0.0000 17963.9226 -198800.5530 156.8834 -216764.4756 -198740.7029 156.5043 -154.5150 -117.1889 530461.0452 1.7896 2.1186 PRESSURE: 60280 -53.4602 -178.41 237.473 -212.057 66.6224 -0.0196796 143.182 -68.4375 43.651 GPRESSURE: 60280 -3.89289 -206.236 233.688 -260.341 139.679 -11.9465 103.784 -43.4372 37.5183 PRESSAVG: 60280 -11.2005 -92.7131 124.997 -136.696 141.666 88.231 24.1961 -8.54202 58.8365 GPRESSAVG: 60280 -6.27989 -94.1263 135.043 -131.117 141.556 78.8441 18.7165 -4.85971 53.8237 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60280 CPU: 181.05, 0.0029144/step Wall: 181.05, 0.0029144/step, 0.000259058 hours remaining, 208.718750 MB of memory in use. ENERGY: 60280 465.7404 1437.1971 1813.6730 71.0322 -248856.7010 28154.4484 93.3798 0.0000 18026.9034 -198794.3268 157.4334 -216821.2301 -198738.6838 157.0486 18.9377 57.7680 529930.8816 63.1008 63.0333 LDB: ============= START OF LOAD BALANCING ============== 184.776 LDB: Largest compute 4827 load 0.028255 is 24.7% of average load 0.114621 LDB: Average compute 0.001696 is 1.5% of average load 0.114621 LDB: TIME 184.778 LOAD: AVG 0.114621 MAX 0.163285 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.719 MB LDB: TIME 184.778 LOAD: AVG 0.114621 MAX 0.163285 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: TIME 184.778 LOAD: AVG 0.114621 MAX 0.163285 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: ============== END OF LOAD BALANCING =============== 184.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 184.785 PRESSURE: 60320 -8.37473 185.711 52.8196 154.367 -15.6107 66.3216 56.2892 79.5264 -21.4432 GPRESSURE: 60320 11.1137 221.592 11.1772 110.975 -8.00304 -10.9457 117.623 86.3819 61.0828 PRESSAVG: 60320 -60.9539 23.6345 182.359 -13.6664 -10.2927 -0.76023 135.592 -36.8281 -48.0757 GPRESSAVG: 60320 -59.1171 14.7442 178.556 -4.85644 -10.1847 -2.76271 135.436 -40.3243 -50.0364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60320 CPU: 181.175, 0.00313084/step Wall: 181.175, 0.00313083/step, 0.000243509 hours remaining, 208.726562 MB of memory in use. ENERGY: 60320 505.6658 1426.6321 1838.2758 80.8106 -248774.4611 28124.4589 93.2569 0.0000 17917.5076 -198787.8535 156.4780 -216705.3611 -198733.2455 156.9444 -15.1429 21.3978 529825.5344 -39.7741 -39.7794 PRESSURE: 60360 -233.217 -65.5044 98.3554 -70.4643 -120.733 -59.0163 118.574 51.9844 -308.624 GPRESSURE: 60360 -178.145 -105.541 11.4158 -14.1297 -126.246 -33.1832 96.4468 83.4837 -241.803 PRESSAVG: 60360 -3.75267 -17.2076 14.8025 -27.5636 28.8684 -42.4231 34.1262 31.8433 11.7012 GPRESSAVG: 60360 -8.21502 -5.626 19.1832 -43.0662 30.0516 -43.5245 35.9822 36.8455 15.0745 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60360 CPU: 181.292, 0.0029196/step Wall: 181.292, 0.0029196/step, 0.00019464 hours remaining, 208.929688 MB of memory in use. ENERGY: 60360 504.5403 1426.1975 1846.8414 64.3374 -248602.9226 27879.6283 91.1352 0.0000 17980.2383 -198810.0042 157.0259 -216790.2425 -198755.2066 156.9012 -220.8580 -182.0645 530298.7160 12.2723 12.3037 PRESSURE: 60400 25.9375 -221.481 93.9228 -211.649 -138.221 -33.6173 94.1972 81.7418 -31.8362 GPRESSURE: 60400 20.5085 -222.798 84.0941 -204.336 -59.9002 -61.141 102.077 63.0549 16.9276 PRESSAVG: 60400 -66.8753 -120.59 -13.65 -121.41 34.4573 1.03928 -0.676605 114.622 33.0806 GPRESSAVG: 60400 -64.251 -125.548 -20.9941 -121.154 35.3883 0.626971 5.4774 106.965 29.749 TIMING: 60400 CPU: 181.407, 0.00288636/step Wall: 181.407, 0.00288637/step, 0.000160354 hours remaining, 208.929688 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: 60400 469.0878 1427.1312 1840.6240 69.3218 -248656.5455 28033.6281 88.1931 0.0000 17917.7984 -198810.7608 156.4806 -216728.5593 -198749.8154 156.8752 -48.0399 -7.4880 529993.7194 0.2209 0.2954 PRESSURE: 60440 -230.245 -38.5884 88.8549 -19.8017 -23.7948 -40.2361 47.3313 105.59 -197.648 GPRESSURE: 60440 -184.364 23.9314 100.973 -16.6756 -25.927 -40.8142 22.2671 141.109 -119.817 PRESSAVG: 60440 1.21125 -81.5186 85.7726 -66.6524 -14.154 -77.8044 61.9172 61.6416 17.313 GPRESSAVG: 60440 1.12947 -84.167 91.1347 -59.3813 -20.29 -81.9135 57.9736 71.2769 23.3408 TIMING: 60440 CPU: 181.522, 0.0028769/step Wall: 181.522, 0.0028769/step, 0.000127862 hours remaining, 208.929688 MB of memory in use. ENERGY: 60440 492.4312 1435.0513 1833.2299 66.9968 -248660.0058 28029.0329 88.9715 0.0000 17985.1615 -198729.1308 157.0689 -216714.2923 -198674.6465 157.3274 -150.5628 -110.0361 530513.2570 1.4568 1.3934 PRESSURE: 60480 -13.9173 -120.169 69.7757 -104.095 -46.4653 5.35009 -8.368 83.9867 113.099 GPRESSURE: 60480 7.20947 -114.215 89.5101 -53.8631 41.9196 58.1946 -23.0006 -22.7091 118.891 PRESSAVG: 60480 -30.9319 -50.2903 140.119 -28.8261 96.3905 -107.398 91.8014 12.7276 -71.116 GPRESSAVG: 60480 -31.4653 -42.5458 138.982 -34.5053 100.343 -94.6646 90.3251 10.2149 -73.7899 TIMING: 60480 CPU: 181.639, 0.00291602/step Wall: 181.639, 0.00291602/step, 9.72006e-05 hours remaining, 208.929688 MB of memory in use. ENERGY: 60480 480.3124 1416.0843 1851.5881 79.5821 -248775.1768 28036.6250 91.1559 0.0000 18043.8889 -198775.9402 157.5818 -216819.8290 -198719.3917 157.4319 17.5723 56.0065 530084.6966 -1.8858 -1.6373 PRESSURE: 60520 -45.0847 -107.295 91.2248 -86.7473 58.4444 33.8771 37.0959 -53.0629 12.523 GPRESSURE: 60520 -32.073 -107.504 52.6795 -88.7326 109.579 -26.2345 97.4222 -64.826 62.6775 PRESSAVG: 60520 -12.7039 9.61507 138.531 14.708 -84.9094 39.1377 49.7833 32.4684 88.0391 GPRESSAVG: 60520 -12.5061 3.28395 136.446 17.2108 -87.7081 34.5981 52.7133 29.1014 90.7958 TIMING: 60520 CPU: 181.754, 0.00289297/step Wall: 181.754, 0.00289297/step, 6.42882e-05 hours remaining, 208.929688 MB of memory in use. ENERGY: 60520 476.8765 1421.9486 1844.5212 65.6681 -248651.1861 28032.0108 94.4890 0.0000 17915.5514 -198800.1205 156.4610 -216715.6720 -198743.1311 156.8627 8.6276 46.7279 529901.4167 -3.1914 -3.1395 PRESSURE: 60560 -125.145 2.46453 218.129 30.9439 -6.95873 165.289 165.589 -21.8474 -27.278 GPRESSURE: 60560 -79.6244 16.5543 248.049 58.9304 32.8122 162.764 95.7813 67.9689 13.7221 PRESSAVG: 60560 -22.9233 -62.2493 127.473 -36.5823 122.748 149.842 80.8144 8.15176 -63.7524 GPRESSAVG: 60560 -25.6329 -61.2832 118.791 -36.2934 128.617 150.787 81.4875 8.08588 -65.7226 TIMING: 60560 CPU: 181.871, 0.00290925/step Wall: 181.871, 0.00290925/step, 3.2325e-05 hours remaining, 208.929688 MB of memory in use. ENERGY: 60560 463.4716 1414.0274 1850.9932 64.2671 -248751.9093 28095.3469 94.7883 0.0000 17964.9886 -198804.0262 156.8927 -216769.0148 -198744.8342 157.2900 -53.1271 -11.0300 530243.6473 12.0242 12.4204 PRESSURE: 60600 126.732 -110.579 82.3771 -65.7719 81.2872 96.1047 57.5407 24.4685 3.35484 GPRESSURE: 60600 125.612 -117.232 114.357 -60.4971 170.958 44.6907 -1.12236 48.4883 34.8515 PRESSAVG: 60600 9.74218 -108.299 128.343 -74.0015 31.1064 153.568 84.8724 19.6364 29.8859 GPRESSAVG: 60600 13.9636 -108.9 141.825 -71.8527 24.0889 145.267 80.1371 26.117 33.0766 TIMING: 60600 CPU: 181.988, 0.0029218/step Wall: 181.988, 0.0029218/step, 0 hours remaining, 208.929688 MB of memory in use. ENERGY: 60600 471.0250 1426.3821 1828.6030 67.6982 -248976.2106 28219.9455 94.0520 0.0000 18043.8715 -198824.6332 157.5816 -216868.5047 -198766.5072 157.2319 70.4580 110.4740 529609.2772 23.5782 23.7097 TCL: Setting parameter langevintemp to 160 TCL: Setting parameter langevinpistontemp to 160 TCL: Running for 600 steps PRESSURE: 60600 122.912 -108.559 81.5298 -63.7519 78.5718 96.0187 56.6935 24.3819 3.44751 GPRESSURE: 60600 125.455 -116.931 114.408 -60.196 170.84 44.9156 -1.07091 48.7126 34.7055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 60600 471.0250 1426.3821 1828.6030 67.6982 -248976.2106 28219.9455 94.0520 0.0000 18043.3356 -198825.1692 157.5769 -216868.5049 -198767.1183 157.5769 68.3105 110.3333 529609.2772 68.3105 110.3333 PRESSURE: 60640 -46.4732 29.3296 61.4579 63.6014 -1.70829 82.0085 109.97 132.919 9.16471 GPRESSURE: 60640 6.7631 9.99642 128.065 61.5375 28.9191 174.331 96.4977 102.475 38.5983 PRESSAVG: 60640 37.3401 -4.70661 55.521 41.6297 10.9525 7.5341 74.4661 -8.72448 10.288 GPRESSAVG: 60640 36.1794 1.33116 53.572 39.4678 15.5242 14.2199 74.1692 -12.6679 7.80485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60640 CPU: 182.111, 0.00292141/step Wall: 182.111, 0.00292141/step, 0.000454441 hours remaining, 208.929688 MB of memory in use. ENERGY: 60640 482.2283 1426.4087 1846.3478 73.1384 -248883.8431 28152.7953 88.7074 0.0000 17993.9229 -198820.2944 157.1454 -216814.2173 -198766.0038 157.0817 -13.0056 24.7602 530223.0275 19.5269 19.8361 PRESSURE: 60680 31.1062 22.3804 -110.235 -18.2032 80.4495 -73.3339 -29.3467 -40.2193 174.533 GPRESSURE: 60680 36.1449 90.8836 -117.736 -99.6549 111.474 -100.448 -23.1723 -35.389 256.291 PRESSAVG: 60680 -65.1559 -13.7547 -48.2133 -13.3792 50.3833 -8.22924 30.4611 53.9486 5.96703 GPRESSAVG: 60680 -68.1258 -16.3276 -50.1361 -15.2359 52.7626 -13.1262 34.6803 58.625 6.03382 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60680 CPU: 182.228, 0.00291886/step Wall: 182.228, 0.00291886/step, 0.000421613 hours remaining, 208.929688 MB of memory in use. ENERGY: 60680 475.0082 1392.5738 1849.8121 73.3850 -249081.7113 28331.1652 93.0065 0.0000 18049.8758 -198816.8848 157.6341 -216866.7606 -198762.0239 156.9890 95.3628 134.6365 529665.0782 -2.9352 -3.1098 PRESSURE: 60720 76.1944 165.267 -130.503 87.3675 5.69924 117.314 -96.2407 50.8466 -43.3515 GPRESSURE: 60720 144.221 145.8 -185.503 26.575 38.692 193.172 -65.4878 -44.4613 -15.0544 PRESSAVG: 60720 -3.66083 71.0614 -52.5576 9.85413 10.1369 -5.13421 -1.00985 -28.3145 -51.5572 GPRESSAVG: 60720 -3.72347 70.6865 -55.8871 12.0463 9.03041 -0.560868 3.18497 -39.763 -50.2649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60720 CPU: 182.346, 0.00293655/step Wall: 182.346, 0.00293655/step, 0.000391541 hours remaining, 208.929688 MB of memory in use. ENERGY: 60720 478.7553 1388.9207 1840.4251 74.7350 -248674.8412 28040.6500 90.0401 0.0000 17955.5571 -198805.7578 156.8103 -216761.3149 -198746.8275 156.9463 12.8474 55.9527 530411.5075 -15.0271 -14.9860 PRESSURE: 60760 -67.1294 170.874 -1.82652 51.7108 48.5645 63.4682 -79.1186 44.9857 -48.9723 GPRESSURE: 60760 -8.96098 179.713 25.9027 35.0442 95.7619 98.808 -129.142 5.38267 -31.1393 PRESSAVG: 60760 -14.3263 31.6971 -0.141577 -69.7923 -8.10039 95.785 -27.263 50.8256 32.9646 GPRESSAVG: 60760 -11.4497 28.1943 0.721573 -70.8352 -10.8559 95.161 -33.6853 54.5023 31.8419 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60760 CPU: 182.463, 0.00294361/step Wall: 182.463, 0.00294361/step, 0.000359775 hours remaining, 208.929688 MB of memory in use. ENERGY: 60760 501.1358 1403.7271 1858.8206 82.4801 -248851.4485 28164.1551 93.7790 0.0000 17966.2642 -198781.0866 156.9039 -216747.3508 -198720.4244 157.3294 -22.5124 18.5539 530227.7751 3.5126 3.1788 PRESSURE: 60800 -200.667 -67.8983 -41.8949 -144.544 -57.1517 235.399 -148.861 186.042 -166.617 GPRESSURE: 60800 -198.958 -81.1813 -87.9038 -94.4722 15.6133 223.405 -110.852 182.34 -126.288 PRESSAVG: 60800 -44.9352 -28.891 -25.7901 -125.181 36.7421 122.471 -110.736 88.7941 15.679 GPRESSAVG: 60800 -43.9429 -30.6949 -19.9703 -124.178 35.9907 122.62 -111.001 87.145 14.3759 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60800 CPU: 182.581, 0.00293393/step Wall: 182.581, 0.00293393/step, 0.000325992 hours remaining, 208.929688 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: 60800 460.1544 1430.6371 1820.5859 70.6659 -248425.6259 27788.0672 92.9630 0.0000 18004.5872 -198757.9652 157.2385 -216762.5524 -198701.4265 157.3550 -141.4786 -103.2110 531205.5545 2.4953 2.1412 PRESSURE: 60840 208.076 -173.95 148.97 -180.927 135.444 -2.61677 43.6228 -70.0718 87.5881 GPRESSURE: 60840 236.412 -242.598 102.715 -117.078 140.776 4.43311 76.064 -69.4851 168.373 PRESSAVG: 60840 -13.9576 24.4841 134.128 -20.1847 -3.93149 108.096 26.4424 43.631 41.8194 GPRESSAVG: 60840 -11.9639 29.819 123.906 -24.6738 -6.19082 103.098 32.7545 48.077 42.8858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60840 CPU: 182.696, 0.00288957/step Wall: 182.696, 0.00288958/step, 0.000288958 hours remaining, 208.929688 MB of memory in use. ENERGY: 60840 472.7917 1419.5676 1831.4545 73.2733 -249079.9473 28307.4743 91.3545 0.0000 18170.2933 -198713.7382 158.6857 -216884.0315 -198657.2862 157.7005 143.7028 181.8537 529868.8349 7.9768 8.2437 PRESSURE: 60880 2.84936 50.5257 17.0313 38.4195 62.0827 190.921 -74.3674 124.652 -82.4814 GPRESSURE: 60880 14.5358 103.254 109.908 99.6362 98.9665 210.719 -109.887 114.294 -7.82128 PRESSAVG: 60880 50.7222 -100.875 109.501 -108.155 115.711 146.876 3.84002 74.146 -129.87 GPRESSAVG: 60880 52.0322 -101.32 120.426 -103.996 115.494 142.677 -7.31383 73.8045 -131.487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60880 CPU: 182.812, 0.00289129/step Wall: 182.812, 0.00289129/step, 0.000257003 hours remaining, 208.929688 MB of memory in use. ENERGY: 60880 473.4260 1428.8261 1828.4912 66.9947 -248783.3543 28124.6205 96.3049 0.0000 18002.5155 -198762.1753 157.2204 -216764.6909 -198705.4484 157.7135 -5.8498 35.2270 529785.8980 12.1878 12.0130 PRESSURE: 60920 -23.9321 -51.9858 33.1607 -77.258 203.681 21.8892 -30.5236 42.7506 -204.426 GPRESSURE: 60920 -6.36394 -38.1818 36.3184 -100.832 282.614 12.4754 -14.0876 50.1276 -178.59 PRESSAVG: 60920 3.51349 -37.5022 79.6252 -50.0045 130.595 124.313 8.61273 104.247 -108.281 GPRESSAVG: 60920 -3.0061 -39.5972 77.3955 -51.3891 135.387 128.891 10.8516 104.225 -107.973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60920 CPU: 182.926, 0.00284175/step Wall: 182.926, 0.00284175/step, 0.000221025 hours remaining, 208.929688 MB of memory in use. ENERGY: 60920 464.0150 1420.9220 1822.0064 69.9968 -248724.5972 28059.1776 98.2029 0.0000 18046.6613 -198743.6151 157.6060 -216790.2764 -198687.4253 157.3623 -8.2255 32.5533 529937.5993 8.6091 8.1362 PRESSURE: 60960 32.0747 77.9342 -20.085 47.2374 -138.473 -25.1541 -65.8988 36.3515 45.5081 GPRESSURE: 60960 44.5057 91.3985 -84.5779 54.0126 -62.0967 -47.5466 -38.9227 23.2916 85.5196 PRESSAVG: 60960 60.4586 12.7259 -40.6118 -20.5492 76.3674 53.1627 -104.111 94.0284 -139.672 GPRESSAVG: 60960 61.9881 11.5043 -46.6091 -21.8054 71.502 51.0763 -102.154 95.181 -137.039 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60960 CPU: 183.041, 0.00288742/step Wall: 183.041, 0.00288741/step, 0.000192494 hours remaining, 208.929688 MB of memory in use. ENERGY: 60960 487.4619 1422.5993 1842.9334 67.8180 -248940.1328 28248.4687 92.8087 0.0000 18039.8715 -198738.1713 157.5467 -216778.0428 -198683.4984 157.3021 -20.2968 22.6428 530112.1244 -0.9485 -1.1828 PRESSURE: 61000 45.6294 -84.4979 -64.5522 -109.782 72.0255 121.877 -59.9343 194.134 -255.542 GPRESSURE: 61000 90.2364 -40.6655 -100.638 -126.933 123.75 138.713 -76.1875 129.04 -232.71 PRESSAVG: 61000 -0.814508 -49.9346 -62.9466 -83.9588 157.334 7.18295 -74.7485 77.4988 -94.1203 GPRESSAVG: 61000 -0.242922 -42.5285 -66.1864 -82.2515 162.468 10.1321 -70.7976 71.1743 -99.5764 TIMING: 61000 CPU: 183.159, 0.00294535/step Wall: 183.159, 0.00294535/step, 0.000163631 hours remaining, 208.929688 MB of memory in use. ENERGY: 61000 469.9502 1410.3625 1856.3514 66.9729 -248901.1249 28179.2217 90.9282 0.0000 18140.3596 -198686.9785 158.4243 -216827.3381 -198630.5317 157.8389 -45.9624 -6.2410 530178.5874 20.7998 20.8828 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 19.6594 -127.916 -9.24922 -121.939 71.5698 -78.3529 30.866 27.5197 -277.355 GPRESSURE: 61040 66.2112 -124.432 -44.0896 -132.79 108.55 -12.639 -1.80433 24.6726 -249.37 PRESSAVG: 61040 34.8492 -132.718 -45.0122 -132.529 27.3395 27.834 -22.0666 122.424 -97.7599 GPRESSAVG: 61040 35.0213 -138.34 -44.9469 -134.725 25.0729 31.8302 -23.6644 129.133 -96.1754 TIMING: 61040 CPU: 183.379, 0.00551281/step Wall: 183.379, 0.00551281/step, 0.000245014 hours remaining, 209.054688 MB of memory in use. ENERGY: 61040 483.9324 1430.0667 1856.8299 76.6692 -248748.6664 28099.0258 94.7937 0.0000 18052.0539 -198655.2948 157.6531 -216707.3487 -198596.7907 158.0357 -62.0420 -24.8696 530272.1364 -11.8571 -12.0270 PRESSURE: 61080 -247.356 -62.2471 36.0068 -26.015 108.843 -55.762 26.4246 78.8252 -25.4436 GPRESSURE: 61080 -173.013 6.36218 70.2635 -73.577 138.2 -45.7589 -28.0738 205.798 -3.40957 PRESSAVG: 61080 57.9309 -83.2489 -71.6025 -69.476 240.234 -15.4336 -58.8435 94.7884 -247.664 GPRESSAVG: 61080 58.3722 -80.8848 -66.8923 -65.3074 241.46 -12.6043 -59.9139 94.455 -249.186 TIMING: 61080 CPU: 183.495, 0.00288778/step Wall: 183.495, 0.00288778/step, 9.62594e-05 hours remaining, 209.054688 MB of memory in use. ENERGY: 61080 485.8776 1376.3262 1833.3531 73.8715 -248692.9485 28088.2671 87.1627 0.0000 18152.2118 -198595.8786 158.5278 -216748.0904 -198537.3238 158.1948 -54.6521 -12.7409 530213.3012 16.8337 16.8819 PRESSURE: 61120 44.5141 -56.3332 -23.9549 2.21685 97.3348 -40.7302 -36.214 9.85802 -263.791 GPRESSURE: 61120 62.2994 8.61302 -82.7485 -53.9688 124.503 -18.7468 -5.20465 42.245 -187.694 PRESSAVG: 61120 -51.7845 -26.6234 98.0853 30.0243 117.61 -30.3274 85.7425 76.4768 -137.118 GPRESSAVG: 61120 -51.2879 -22.3113 102.774 33.1379 113.329 -30.1215 82.5067 71.7508 -133.644 TIMING: 61120 CPU: 183.611, 0.00290795/step Wall: 183.611, 0.00290795/step, 6.4621e-05 hours remaining, 209.054688 MB of memory in use. ENERGY: 61120 480.0736 1418.5654 1849.9109 65.9543 -248733.2097 28194.9064 85.1847 0.0000 18051.3174 -198587.2970 157.6466 -216638.6144 -198528.9050 158.2886 -40.6475 -0.2969 530380.4837 -23.7641 -23.8677 PRESSURE: 61160 -85.4717 98.2222 61.3377 124.313 -15.6791 184.745 71.0173 158.243 -244.385 GPRESSURE: 61160 -48.52 124.599 15.2649 73.0478 38.0895 193.285 144.101 208.306 -203.437 PRESSAVG: 61160 4.81202 -20.5014 41.5627 18.3554 94.7687 26.7678 38.6874 39.4445 -94.3012 GPRESSAVG: 61160 4.02995 -18.1383 30.3765 12.4899 95.6944 20.9766 43.8 43.6612 -93.3837 TIMING: 61160 CPU: 183.727, 0.00288801/step Wall: 183.727, 0.00288801/step, 3.2089e-05 hours remaining, 209.054688 MB of memory in use. ENERGY: 61160 464.8677 1460.9492 1850.5054 75.7871 -248698.0667 28031.1245 95.3606 0.0000 18115.1348 -198604.3375 158.2040 -216719.4723 -198549.6929 158.0813 -115.1787 -71.2891 530891.6402 1.7599 2.1135 PRESSURE: 61200 -142.848 0.124483 49.5488 -19.1019 -106.719 214.785 19.0389 108.85 97.9886 GPRESSURE: 61200 -97.3213 -9.11667 32.3773 -22.7655 -57.7128 244.498 11.5539 157.775 117.502 PRESSAVG: 61200 73.2208 53.9537 33.151 62.8168 58.0968 132.747 36.7871 61.2639 -63.5068 GPRESSAVG: 61200 71.1092 51.1502 39.2415 61.2687 60.7646 133.216 34.5315 58.8886 -63.9774 TIMING: 61200 CPU: 183.842, 0.00287829/step Wall: 183.842, 0.00287829/step, 0 hours remaining, 209.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61200 448.9013 1457.5231 1843.9216 70.9266 -248464.0494 27920.2706 96.2971 0.0000 18069.4432 -198556.7659 157.8049 -216626.2091 -198498.7173 158.0832 -50.5262 -12.5107 531658.7919 22.6036 22.6321 TCL: Setting parameter langevintemp to 161 TCL: Setting parameter langevinpistontemp to 161 TCL: Running for 600 steps PRESSURE: 61200 -141.038 1.01613 46.9907 -18.2106 -105.1 215.516 16.4807 109.581 95.6818 GPRESSURE: 61200 -96.7264 -9.78807 32.6602 -23.4373 -57.8769 244.459 11.8368 157.736 117.365 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 448.9013 1457.5231 1843.9216 70.9266 -248464.0498 27920.2707 96.2971 0.0000 18068.9059 -198557.3035 157.8002 -216626.2094 -198501.0490 157.8002 -50.1523 -12.4128 531658.7919 -50.1523 -12.4128 PRESSURE: 61240 11.943 57.1234 113.026 6.38448 26.4239 237.037 8.85876 132.577 -45.6388 GPRESSURE: 61240 68.5296 49.4585 130.196 -4.07801 65.1444 151.607 23.4588 198.009 -12.5316 PRESSAVG: 61240 -110.333 -29.9978 68.5166 -65.8311 49.8965 111.733 4.30275 -3.52432 57.989 GPRESSAVG: 61240 -108.447 -32.5599 73.3278 -57.9435 49.2809 119.864 3.54853 -2.39808 56.7567 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61240 CPU: 183.963, 0.00286527/step Wall: 183.963, 0.00286527/step, 0.000445709 hours remaining, 209.054688 MB of memory in use. ENERGY: 61240 471.7949 1417.2482 1849.4799 73.4976 -248754.3601 28186.9575 96.0657 0.0000 18078.2316 -198581.0849 157.8817 -216659.3165 -198528.5373 158.1026 -2.4239 40.3808 531159.1873 -0.8158 -0.8032 PRESSURE: 61280 -54.5962 -59.045 79.8995 -85.0186 67.6942 -46.318 -56.2853 22.9791 120.096 GPRESSURE: 61280 -19.3779 -99.4919 42.8541 -35.2702 87.7406 -81.581 -84.0823 9.00267 178.313 PRESSAVG: 61280 15.1993 4.19723 85.0324 -34.7366 -19.8916 136.997 -45.7161 117.717 -49.3792 GPRESSAVG: 61280 15.809 -3.34359 82.5826 -35.8071 -19.0867 125.91 -42.8711 122.946 -51.3119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61280 CPU: 184.08, 0.0029291/step Wall: 184.08, 0.0029291/step, 0.000423092 hours remaining, 209.054688 MB of memory in use. ENERGY: 61280 468.5556 1448.6950 1837.1580 68.3516 -248813.9013 28235.1761 90.4610 0.0000 18100.1542 -198565.3496 158.0731 -216665.5038 -198509.7960 158.5756 44.3979 82.2251 531156.0566 -18.0238 -18.1965 PRESSURE: 61320 -166.68 -77.4285 32.4756 -72.268 -89.9602 8.87359 -34.5815 81.4817 17.2368 GPRESSURE: 61320 -101.731 -81.4173 -32.615 -57.8518 -70.5266 96.7957 53.5174 25.5841 53.4251 PRESSAVG: 61320 -18.1734 -27.9702 41.9897 -42.4379 28.2107 13.354 -70.6811 106.467 9.38592 GPRESSAVG: 61320 -16.8812 -20.7845 41.4515 -52.7157 23.4578 15.8439 -69.2506 101.209 13.5288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61320 CPU: 184.197, 0.00290681/step Wall: 184.197, 0.00290681/step, 0.000387574 hours remaining, 209.054688 MB of memory in use. ENERGY: 61320 466.6564 1403.5406 1850.4935 73.3987 -248497.6268 27941.8812 92.1028 0.0000 18099.8795 -198569.6741 158.0707 -216669.5536 -198513.0089 158.2804 -79.8010 -39.6108 531230.5931 6.4744 6.7018 PRESSURE: 61360 -249.862 -12.264 -24.7497 -6.82898 35.0679 -36.0535 -20.0497 26.9961 -311.209 GPRESSURE: 61360 -222.611 -58.651 -40.3505 -37.6586 94.4694 6.0032 -8.47691 -34.3574 -269.138 PRESSAVG: 61360 -126.338 -90.696 -100.442 -81.2078 178.714 -7.53955 -120.567 55.3958 -70.6227 GPRESSAVG: 61360 -124.929 -97.8898 -99.5979 -75.348 180.664 -2.19905 -121.278 56.9316 -74.0014 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61360 CPU: 184.313, 0.00291528/step Wall: 184.313, 0.00291528/step, 0.000356312 hours remaining, 209.054688 MB of memory in use. ENERGY: 61360 475.0931 1416.8680 1837.8193 66.8903 -248472.8003 27921.0934 93.7731 0.0000 18070.3601 -198590.9029 157.8129 -216661.2630 -198530.9865 158.2863 -175.3343 -132.4266 530672.1497 -6.0822 -6.0887 PRESSURE: 61400 215.409 -16.8854 -154.629 -12.7847 32.2378 72.5757 -6.91653 3.86496 -107.005 GPRESSURE: 61400 235.179 -43.2186 -109.578 15.5665 57.4977 37.8624 33.7156 11.1686 -36.4798 PRESSAVG: 61400 -35.5118 16.9399 -67.9305 22.4854 141.203 40.6034 11.0974 28.3153 -96.688 GPRESSAVG: 61400 -37.5229 27.0643 -77.0532 11.0473 139.662 38.3568 10.2641 22.7157 -92.4537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61400 CPU: 184.43, 0.00292355/step Wall: 184.43, 0.00292355/step, 0.000324839 hours remaining, 209.054688 MB of memory in use. ENERGY: 61400 467.5759 1397.7186 1843.2939 71.4728 -248925.7123 28264.7692 89.5220 0.0000 18242.7642 -198548.5957 159.3186 -216791.3599 -198492.7735 158.3372 46.8805 85.3989 530084.3378 3.0010 3.2286 PRESSURE: 61440 6.8999 -23.766 -100.333 -42.1511 -21.7075 132.06 84.4695 52.8145 -144.448 GPRESSURE: 61440 57.2743 -34.9587 -57.1701 -20.2493 17.0514 118.141 39.1693 58.3295 -109.777 PRESSAVG: 61440 27.8282 -81.8752 -205.313 -95.481 91.5887 121.446 -29.5467 37.0463 -137.404 GPRESSAVG: 61440 24.8299 -88.1106 -198.317 -91.8833 93.7468 114.607 -26.6786 44.3418 -137.259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61440 CPU: 184.547, 0.00292037/step Wall: 184.547, 0.00292037/step, 0.000292037 hours remaining, 209.054688 MB of memory in use. ENERGY: 61440 489.7071 1381.7577 1850.6838 73.7954 -248512.7938 28000.4126 90.5020 0.0000 18102.0564 -198523.8789 158.0898 -216625.9353 -198465.3800 158.3238 -53.0852 -11.8171 529920.3425 -5.9957 -6.2276 PRESSURE: 61480 -74.2115 23.5126 -171.351 -4.80873 40.6835 115.107 11.382 83.3937 -217.992 GPRESSURE: 61480 -73.5605 54.8886 -143.059 -29.3854 84.8091 124.202 -17.3835 32.6811 -146.275 PRESSAVG: 61480 41.7044 22.33 -134.52 -4.87553 123.113 95.41 53.1089 24.8775 -148.895 GPRESSAVG: 61480 42.9179 31.7937 -135.254 -0.294804 124.041 101.42 43.8097 24.4573 -150.953 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61480 CPU: 184.663, 0.00290082/step Wall: 184.663, 0.00290082/step, 0.000257851 hours remaining, 209.054688 MB of memory in use. ENERGY: 61480 480.2589 1411.7734 1832.1496 72.7538 -248370.0617 27909.5822 94.6838 0.0000 18114.8534 -198454.0068 158.2015 -216568.8601 -198397.3206 158.4107 -83.8400 -45.0089 529784.0103 5.3077 5.3352 PRESSURE: 61520 34.0591 -47.3193 -50.6691 -77.1517 1.0463 -68.396 23.1943 15.8389 -7.16055 GPRESSURE: 61520 57.4769 -31.2921 -79.3672 -95.7107 62.3277 -95.5101 -0.242134 46.0196 26.3392 PRESSAVG: 61520 -74.1288 4.17904 -141.445 -8.71519 -5.4552 74.8375 -16.5271 102.896 -10.4619 GPRESSAVG: 61520 -76.9624 -2.98161 -145.407 -10.819 -2.13295 71.09 -14.8419 106.762 -10.7238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61520 CPU: 184.78, 0.00292077/step Wall: 184.78, 0.00292077/step, 0.000227171 hours remaining, 209.054688 MB of memory in use. ENERGY: 61520 462.7524 1427.3358 1846.2595 72.8104 -248622.1008 28025.9732 88.4698 0.0000 18257.7173 -198440.7824 159.4492 -216698.4997 -198382.6764 158.4035 9.3149 48.7146 529693.3279 -30.0153 -29.9397 PRESSURE: 61560 97.4873 71.3672 -3.43489 55.6847 128.868 10.4042 -54.0052 107.863 -194.789 GPRESSURE: 61560 119.906 70.0673 -2.8308 16.4029 143.9 -13.7976 -27.7659 114.511 -117.378 PRESSAVG: 61560 159.714 -55.1927 -18.6646 -89.2522 36.8766 -4.23713 -2.86409 102.628 -111.573 GPRESSAVG: 61560 166.778 -54.036 -15.8836 -87.4332 33.9034 0.266397 -4.50774 93.5249 -115.222 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61560 CPU: 184.898, 0.00295438/step Wall: 184.898, 0.00295438/step, 0.000196959 hours remaining, 209.054688 MB of memory in use. ENERGY: 61560 484.7368 1404.4196 1841.5774 70.7844 -248572.7555 27998.9586 88.9683 0.0000 18231.5356 -198451.7748 159.2205 -216683.3104 -198393.1092 158.8175 10.5224 48.8093 530001.7758 28.3390 28.4862 PRESSURE: 61600 -161.723 -60.7014 135.606 -70.2962 261.145 -10.9162 13.5246 27.9452 183.46 GPRESSURE: 61600 -121.676 -88.8222 108.862 4.27532 302.388 -104.889 42.4879 67.3177 221.065 PRESSAVG: 61600 -49.6337 109.157 46.4659 106.584 100.861 46.159 -46.9084 104.714 -12.0132 GPRESSAVG: 61600 -52.2634 104.69 44.7511 108.136 102.395 48.081 -43.0165 98.1601 -10.6012 TIMING: 61600 CPU: 185.014, 0.00290355/step Wall: 185.014, 0.00290355/step, 0.000161309 hours remaining, 209.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61600 485.8474 1448.0901 1849.1676 74.4878 -248667.1132 28154.3671 93.8575 0.0000 18166.1010 -198395.1948 158.6491 -216561.2958 -198337.7415 158.9254 94.2942 133.9257 529809.1743 13.0712 13.1769 PRESSURE: 61640 -13.511 0.616376 88.2061 -25.1267 -32.6782 17.1183 15.9305 40.9826 128.805 GPRESSURE: 61640 27.1365 18.1063 47.5122 -36.9841 -16.7808 50.6645 56.697 20.3455 185.493 PRESSAVG: 61640 -1.55712 -14.9939 137.849 -28.9307 45.4992 10.9857 28.7867 48.8541 36.5718 GPRESSAVG: 61640 -0.278358 -17.7733 139.34 -17.1154 39.3684 18.2489 28.5428 49.941 39.6185 TIMING: 61640 CPU: 185.131, 0.00293308/step Wall: 185.131, 0.00293308/step, 0.000130359 hours remaining, 209.054688 MB of memory in use. ENERGY: 61640 462.4214 1411.4938 1835.3197 73.6439 -248575.8531 28033.3589 89.6707 0.0000 18273.1586 -198396.7861 159.5840 -216669.9447 -198339.7498 158.9806 27.5387 65.2831 529997.4388 26.8379 26.2362 PRESSURE: 61680 -195.347 -14.0781 -42.3926 -14.3601 -194.671 -47.3816 -54.7794 3.24158 -146.816 GPRESSURE: 61680 -84.8864 19.0602 4.90011 -1.36028 -181.573 -87.0328 -104.886 53.0562 -155.233 PRESSAVG: 61680 -29.4729 30.3252 -19.5639 4.97935 -5.81712 -44.3814 -52.1233 -0.690386 7.08574 GPRESSAVG: 61680 -27.2983 36.8303 -21.8933 -4.33846 -5.08809 -57.0224 -48.2283 6.80714 3.86523 TIMING: 61680 CPU: 185.249, 0.00292781/step Wall: 185.249, 0.00292781/step, 9.75936e-05 hours remaining, 209.054688 MB of memory in use. ENERGY: 61680 481.7823 1449.7139 1849.3598 68.0285 -248395.8367 27840.9369 98.1022 0.0000 18207.8157 -198400.0973 159.0134 -216607.9130 -198341.5191 158.9923 -178.9447 -140.5643 530429.3112 -9.4014 -9.5071 PRESSURE: 61720 -89.9826 -81.7563 20.3825 -64.7059 12.9462 -26.7461 -31.2907 23.2575 -23.9464 GPRESSURE: 61720 -76.6524 -63.7618 3.38896 -69.2172 66.1233 17.9898 14.0874 32.7359 33.6422 PRESSAVG: 61720 68.1633 -28.6248 4.75731 -18.4511 56.0081 -23.5018 -26.6616 19.8857 -3.68657 GPRESSAVG: 61720 66.4073 -37.535 8.68739 -19.116 55.6597 -12.9063 -27.7247 14.523 -1.03719 TIMING: 61720 CPU: 185.365, 0.00290704/step Wall: 185.365, 0.00290704/step, 6.46009e-05 hours remaining, 209.054688 MB of memory in use. ENERGY: 61720 477.2676 1433.2583 1859.9950 66.2616 -248508.5720 28004.6038 92.0382 0.0000 18215.9702 -198359.1773 159.0846 -216575.1474 -198302.9268 159.0697 -33.6609 7.7044 530561.9700 40.1616 40.3433 PRESSURE: 61760 58.2469 -7.09376 -55.6867 2.48406 190.743 -85.8239 -114.548 -10.4995 -112.739 GPRESSURE: 61760 72.732 -47.7073 -19.5733 36.4459 260.99 -125.683 -74.5794 55.8196 -96.9376 PRESSAVG: 61760 -79.5041 -55.6512 84.2192 -35.1878 19.317 -46.6256 26.7492 25.7659 -16.876 GPRESSAVG: 61760 -81.3188 -49.2682 89.0234 -40.4225 22.7193 -52.0258 20.881 30.6074 -18.9966 TIMING: 61760 CPU: 185.481, 0.00289855/step Wall: 185.481, 0.00289855/step, 3.22062e-05 hours remaining, 209.054688 MB of memory in use. ENERGY: 61760 488.5028 1411.7630 1847.0342 73.3658 -248595.1566 28184.6741 90.1418 0.0000 18184.0269 -198315.6481 158.8056 -216499.6750 -198258.7197 159.2109 45.4169 78.9280 530425.5785 -25.6877 -25.8654 PRESSURE: 61800 -61.5944 35.4439 39.7814 16.4445 -24.175 86.7406 29.5423 86.1043 -200.899 GPRESSURE: 61800 -44.8694 68.6474 -51.8607 -3.18021 -1.71465 90.6595 -12.9434 7.93148 -119.091 PRESSAVG: 61800 43.6499 -26.4649 -9.95752 -25.0859 71.975 -26.9841 -54.681 7.23359 -139.786 GPRESSAVG: 61800 41.1584 -26.9073 -13.9464 -19.4481 72.1594 -28.6734 -47.9388 4.48388 -136.141 TIMING: 61800 CPU: 185.597, 0.0029129/step Wall: 185.597, 0.0029129/step, 0 hours remaining, 209.054688 MB of memory in use. ENERGY: 61800 473.8927 1444.0346 1858.7771 72.1129 -248528.0099 27969.6699 96.2981 0.0000 18268.3904 -198344.8342 159.5424 -216613.2246 -198293.4150 159.4039 -95.5563 -55.2250 530495.2191 -8.0538 -7.6076 TCL: Setting parameter langevintemp to 162 TCL: Setting parameter langevinpistontemp to 162 TCL: Running for 600 steps PRESSURE: 61800 -62.4686 34.0131 40.5691 15.0137 -26.4777 88.6365 30.3302 88.0003 -201.28 GPRESSURE: 61800 -45.4694 68.5334 -51.9051 -3.29422 -1.9734 90.8824 -12.9877 8.1545 -120.061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 61800 473.8927 1444.0346 1858.7771 72.1129 -248528.0110 27969.6699 96.2981 0.0000 18267.8391 -198345.3866 159.5376 -216613.2257 -198287.0952 159.5376 -96.7422 -55.8345 530495.2191 -96.7422 -55.8345 PRESSURE: 61840 -147.893 59.7556 -168.255 -1.23092 -178.043 -31.7617 -74.4412 -37.9775 -353.574 GPRESSURE: 61840 -119.715 110.941 -240.102 -33.7003 -122.062 -17.8359 40.5682 -47.4577 -322.584 PRESSAVG: 61840 -26.9508 46.9037 -20.8383 -1.49259 90.3011 17.0591 19.9279 4.76875 -65.5404 GPRESSAVG: 61840 -24.7211 45.8142 -24.8902 -0.400508 86.819 16.3935 20.8714 7.34111 -64.4022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61840 CPU: 185.721, 0.00292563/step Wall: 185.721, 0.00292563/step, 0.000455098 hours remaining, 209.054688 MB of memory in use. ENERGY: 61840 479.3493 1403.1401 1836.5447 79.9525 -248345.0639 27783.7026 100.5489 0.0000 18323.6336 -198338.1921 160.0249 -216661.8257 -198274.6068 159.3855 -226.5033 -188.1206 531021.9477 -0.7300 -0.7681 PRESSURE: 61880 97.99 -108.457 -120.166 -178.483 45.5641 160.349 -25.7651 79.1878 -99.9732 GPRESSURE: 61880 117.229 -85.9636 -146.903 -150.568 85.1025 194.27 21.0328 2.67425 -32.2578 PRESSAVG: 61880 85.784 53.7988 -114.306 -19.219 72.5886 94.4701 -9.5003 55.9751 -112.852 GPRESSAVG: 61880 82.1455 53.2633 -114.451 -17.284 71.8083 99.24 -4.92544 59.5117 -108.514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61880 CPU: 185.837, 0.00289085/step Wall: 185.837, 0.00289085/step, 0.000417568 hours remaining, 209.054688 MB of memory in use. ENERGY: 61880 484.7579 1399.9941 1852.1925 79.0723 -248775.6453 28166.7682 93.6067 0.0000 18367.7962 -198331.4573 160.4105 -216699.2535 -198276.2525 159.0665 14.5270 56.6912 530049.9239 15.1736 15.1465 PRESSURE: 61920 62.7684 -4.80518 -67.2103 -55.7292 178.845 87.6889 30.1234 -45.7781 -12.0561 GPRESSURE: 61920 87.5453 22.9198 -49.3292 -41.6819 196.347 133.655 61.9976 -73.5597 55.9632 PRESSAVG: 61920 4.79942 1.84421 -46.8779 -55.8817 4.08471 89.8571 57.5809 -23.6671 -25.7307 GPRESSAVG: 61920 9.8536 -3.59014 -43.2158 -52.537 2.15379 87.8304 48.4393 -31.6722 -28.8745 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61920 CPU: 185.952, 0.00289282/step Wall: 185.952, 0.00289282/step, 0.00038571 hours remaining, 209.054688 MB of memory in use. ENERGY: 61920 462.0470 1430.3592 1855.0547 67.6582 -248560.2889 28145.0541 93.3130 0.0000 18210.4149 -198296.3878 159.0361 -216506.8027 -198239.7345 159.0792 76.5190 113.2852 530511.9479 -5.6155 -5.6224 PRESSURE: 61960 -276.12 -66.1339 119.187 -53.3025 -71.5759 145.641 109.146 11.3457 -104.839 GPRESSURE: 61960 -239.128 -20.0435 111.51 -165.188 -41.127 104.211 127.447 12.0735 -37.547 PRESSAVG: 61960 -205.686 -44.3971 -7.04166 -60.7968 133.975 206.53 27.5689 76.0969 -51.8457 GPRESSAVG: 61960 -206.168 -40.1005 -5.14342 -63.4369 137.96 198.992 29.8032 78.8281 -54.8504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61960 CPU: 186.068, 0.00289072/step Wall: 186.068, 0.00289072/step, 0.00035331 hours remaining, 209.054688 MB of memory in use. ENERGY: 61960 477.5571 1441.8000 1838.2935 77.1319 -248322.3936 27931.3961 88.0668 0.0000 18185.8579 -198282.2904 158.8216 -216468.1483 -198228.8297 159.4550 -150.8450 -105.9340 530965.7369 -41.1854 -41.0196 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES PRESSURE: 62000 -75.389 20.5175 57.7243 16.6243 -10.2184 201.232 -66.6664 62.5962 -146.427 GPRESSURE: 62000 -41.5685 24.6979 97.8345 56.3398 12.4928 208.124 -100.992 2.25943 -89.9124 PRESSAVG: 62000 -66.5455 -27.6484 -0.299986 -19.5293 -9.82312 213.751 -56.2159 65.1696 100.619 GPRESSAVG: 62000 -71.1109 -26.331 -4.07323 -21.735 -6.91294 217.526 -60.3391 65.1998 102.618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62000 CPU: 186.236, 0.00419785/step Wall: 186.236, 0.00419785/step, 0.000466428 hours remaining, 209.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62000 491.4849 1422.7478 1834.8644 73.7819 -248443.5468 28029.2639 88.7264 0.0000 18243.3183 -198259.3591 159.3234 -216502.6774 -198200.5886 159.0655 -77.3447 -39.6627 530998.4549 8.0835 8.1980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62040 63.484 79.5575 -118.479 101.075 -19.9381 85.709 -292.077 35.1679 307.111 GPRESSURE: 62040 132.944 81.5834 -124.633 48.3472 -15.2539 117.322 -253.517 13.5441 353.136 PRESSAVG: 62040 31.7453 36.9494 48.5577 41.3968 34.3537 109.04 -119.768 16.7833 -52.8012 GPRESSAVG: 62040 38.316 39.8977 59.9235 36.7867 29.271 112.504 -115.88 16.7049 -55.3683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62040 CPU: 186.359, 0.00307738/step Wall: 186.359, 0.00307738/step, 0.000307738 hours remaining, 209.128906 MB of memory in use. ENERGY: 62040 474.5722 1457.3173 1845.3827 82.9692 -248741.0582 28337.9848 93.4173 0.0000 18262.8819 -198186.5328 159.4943 -216449.4147 -198127.7584 160.2116 116.8855 156.9422 530105.1332 4.4326 4.0729 PRESSURE: 62080 66.1065 -35.923 151.876 -52.5457 280.352 47.0373 10.368 121.367 -28.3485 GPRESSURE: 62080 140.306 21.4158 63.6023 -59.1983 301.043 84.5283 20.4941 81.1906 0.738582 PRESSAVG: 62080 -58.4118 -104.044 36.124 -91.9633 -11.5829 143.893 -125.409 150.884 47.1833 GPRESSAVG: 62080 -58.0634 -103.517 22.4138 -86.5831 -9.51163 140.25 -117.303 150.431 45.3703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62080 CPU: 186.475, 0.0028946/step Wall: 186.475, 0.0028946/step, 0.000257298 hours remaining, 209.128906 MB of memory in use. ENERGY: 62080 472.8653 1444.2567 1839.6360 81.3392 -248649.3094 28204.0826 97.7458 0.0000 18364.8233 -198144.5606 160.3846 -216509.3839 -198084.8050 159.7343 106.0368 147.3626 530166.0424 -7.6038 -7.4016 PRESSURE: 62120 -257.132 -59.0584 83.1412 -104.792 42.4825 -123.578 38.3497 -44.1918 -59.7968 GPRESSURE: 62120 -251.792 -40.6438 53.1882 -142.997 73.3026 -184.988 90.0838 -4.31393 27.2569 PRESSAVG: 62120 -13.7603 -54.2136 -3.09549 -87.4118 15.844 -116.799 -100.818 -26.9248 -10.9656 GPRESSAVG: 62120 -16.8686 -55.1076 -0.56802 -88.4829 18.2041 -118.941 -107.797 -22.2551 -9.67485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62120 CPU: 186.59, 0.0028815/step Wall: 186.59, 0.00288151/step, 0.000224117 hours remaining, 209.128906 MB of memory in use. ENERGY: 62120 483.3504 1414.4939 1850.8179 76.7130 -248140.6854 27820.5643 90.5807 0.0000 18318.2257 -198085.9395 159.9776 -216404.1652 -198028.3224 160.2657 -91.4822 -50.4108 531091.3270 -2.9606 -2.7798 PRESSURE: 62160 147.096 -43.9196 -2.63905 -56.1554 -152.4 -21.3725 -22.4267 16.303 -129.465 GPRESSURE: 62160 190.206 -57.5526 -37.5264 -5.72947 -85.4581 -31.922 -5.69303 64.2539 -120.295 PRESSAVG: 62160 12.5284 -46.0895 -9.88442 -80.5496 44.1335 -13.4596 -23.4681 58.822 -74.5028 GPRESSAVG: 62160 9.10873 -46.0197 -8.98726 -80.5495 43.6272 -18.2046 -22.6244 57.0118 -70.297 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62160 CPU: 186.707, 0.00291757/step Wall: 186.707, 0.00291757/step, 0.000194505 hours remaining, 209.128906 MB of memory in use. ENERGY: 62160 464.6251 1437.9689 1855.4722 85.3409 -248333.0488 27951.7591 88.7084 0.0000 18308.0045 -198141.1697 159.8884 -216449.1742 -198084.9426 159.7983 -44.9231 -5.1825 530858.1894 -5.9469 -5.8537 PRESSURE: 62200 71.7937 -33.0469 130.493 -39.7604 267.896 116.128 122.254 107.135 -69.1616 GPRESSURE: 62200 115.607 -18.4802 160.738 -56.4842 317.977 154.081 100.092 41.8237 -35.4294 PRESSAVG: 62200 140.645 -10.3129 20.0529 -19.0861 4.71897 96.9554 -0.771091 116.331 -95.603 GPRESSAVG: 62200 143.812 -7.43869 23.4775 -15.5067 1.80722 100.182 -6.68872 115.627 -96.1471 TIMING: 62200 CPU: 186.823, 0.00291539/step Wall: 186.823, 0.00291539/step, 0.000161966 hours remaining, 209.128906 MB of memory in use. ENERGY: 62200 488.4499 1442.1417 1832.0320 78.5691 -248670.8770 28260.1358 92.3427 0.0000 18369.9642 -198107.2416 160.4295 -216477.2058 -198050.5571 159.8033 90.1760 132.7181 530497.2262 16.5869 16.4908 PRESSURE: 62240 -51.9796 -38.4936 44.6228 -36.7473 91.558 91.8714 47.2286 12.4429 201.771 GPRESSURE: 62240 4.05325 -35.4389 -32.1543 -56.9951 135.605 153.851 65.2712 -74.9615 220.347 PRESSAVG: 62240 -74.5526 -49.805 74.0776 -62.1555 97.2572 58.8615 69.1763 7.60327 -98.1742 GPRESSAVG: 62240 -71.8667 -52.9481 68.8808 -66.524 98.6195 58.6188 76.1395 8.70605 -102.583 TIMING: 62240 CPU: 186.938, 0.00287212/step Wall: 186.938, 0.00287212/step, 0.00012765 hours remaining, 209.128906 MB of memory in use. ENERGY: 62240 502.0858 1415.8542 1846.8805 79.6053 -248860.5759 28369.6163 95.1404 0.0000 18473.7014 -198077.6920 161.3354 -216551.3934 -198017.5844 160.2583 80.4497 120.0018 530046.2124 -25.1565 -25.2767 PRESSURE: 62280 -198.15 102.837 -108.78 143.193 -102.653 -22.7731 -100.358 -93.2404 -333.169 GPRESSURE: 62280 -167.275 58.5604 -112.573 173.419 -68.5911 -2.85098 -54.9317 -109.955 -290.639 PRESSAVG: 62280 24.9321 19.1469 -37.3434 42.6048 55.3457 174.465 -33.408 87.5745 -43.7595 GPRESSAVG: 62280 25.3058 20.2446 -37.3125 42.1197 53.8841 181.317 -35.9201 88.2808 -43.7132 TIMING: 62280 CPU: 187.055, 0.00292277/step Wall: 187.055, 0.00292277/step, 9.74257e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 62280 504.3098 1456.5457 1855.1978 70.8694 -248214.9261 27840.6435 93.6280 0.0000 18344.2647 -198049.4672 160.2050 -216393.7319 -197992.7498 160.4872 -211.3238 -175.5018 530857.2922 12.1728 11.8255 PRESSURE: 62320 49.5528 -87.7494 -38.2659 -51.3645 96.7976 -26.8018 -36.5013 -68.4815 -77.4809 GPRESSURE: 62320 149.051 -93.0952 -123.689 -61.1653 74.2673 1.19487 24.818 -62.7745 -18.9656 PRESSAVG: 62320 -1.72154 -19.3224 -92.6799 11.5133 112.321 -44.3706 -81.6104 -104.998 -67.0312 GPRESSAVG: 62320 -2.0724 -15.1038 -90.8162 11.7701 113.453 -46.5357 -76.9143 -109.432 -65.9005 TIMING: 62320 CPU: 187.171, 0.00289649/step Wall: 187.171, 0.00289649/step, 6.43664e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 62320 492.6480 1441.5470 1839.2138 72.9494 -248569.9613 28205.3854 92.7940 0.0000 18423.0180 -198002.4057 160.8928 -216425.4237 -197944.3477 160.7606 22.9565 68.1176 530070.4680 14.5228 15.1601 PRESSURE: 62360 33.7357 -2.2055 6.36317 21.6976 -40.3829 85.183 -59.9454 68.6505 98.205 GPRESSURE: 62360 34.6321 -5.07943 50.233 -23.8185 48.5076 45.1882 -95.7585 96.2523 129.445 PRESSAVG: 62360 17.4348 -1.74124 -12.0777 34.519 77.9105 13.9552 -50.2678 0.00577082 -68.5974 GPRESSAVG: 62360 12.6196 -8.07747 -17.5831 36.4279 81.5414 13.2343 -55.0331 5.62879 -67.4326 TIMING: 62360 CPU: 187.288, 0.00291642/step Wall: 187.288, 0.00291641/step, 3.24046e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 62360 476.5801 1432.8895 1859.8832 82.1529 -248409.5256 28062.3368 89.7986 0.0000 18362.7260 -198043.1586 160.3663 -216405.8845 -197984.9673 160.4924 30.5192 70.8616 530510.3927 8.9160 8.9094 PRESSURE: 62400 32.4003 -40.1747 -80.5096 -23.1863 192.544 -207.169 -163.054 -167.445 25.2524 GPRESSURE: 62400 71.5715 -2.78753 -37.0925 13.0423 217.054 -272.691 -192.722 -165.049 87.9622 PRESSAVG: 62400 64.3009 -59.0418 0.543057 -43.0287 49.1284 -52.6303 -77.6303 -38.5941 -103.997 GPRESSAVG: 62400 66.9896 -60.8484 9.53204 -46.2873 47.7123 -56.7247 -77.0306 -42.1055 -105.268 TIMING: 62400 CPU: 187.405, 0.00291862/step Wall: 187.405, 0.00291862/step, 0 hours remaining, 209.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62400 498.7226 1408.1747 1852.7045 76.5548 -248688.9237 28266.5036 95.7077 0.0000 18429.9211 -198060.6348 160.9531 -216490.5559 -198001.7263 160.1942 83.3987 125.5294 530385.9535 3.1440 3.1445 TCL: Setting parameter langevintemp to 163 TCL: Setting parameter langevinpistontemp to 163 TCL: Running for 600 steps PRESSURE: 62400 31.6648 -39.7166 -78.4186 -22.7284 190.26 -208.368 -160.963 -168.644 25.0232 GPRESSURE: 62400 70.9971 -2.62686 -37.4837 13.2028 217.447 -272.412 -193.114 -164.77 87.8183 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 498.7226 1408.1747 1852.7045 76.5548 -248688.9240 28266.5036 95.7077 0.0000 18429.3647 -198061.1915 160.9482 -216490.5562 -198001.6121 160.9482 82.3159 125.4208 530385.9535 82.3159 125.4208 PRESSURE: 62440 -20.1642 -41.0966 -46.1164 -15.8495 148.239 -39.5401 -124.318 -14.9878 254.977 GPRESSURE: 62440 45.4215 -83.4989 -38.6715 1.43106 166.657 11.3332 -134.325 -50.7299 283.189 PRESSAVG: 62440 -98.8998 -41.8201 -0.736532 -23.5641 93.0511 -38.3992 -87.035 0.526202 -2.96637 GPRESSAVG: 62440 -101.411 -39.5164 -1.84069 -18.8562 90.436 -31.9765 -91.4601 -5.49414 0.969239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62440 CPU: 187.526, 0.00287802/step Wall: 187.526, 0.00287802/step, 0.000447692 hours remaining, 209.128906 MB of memory in use. ENERGY: 62440 480.0469 1463.7773 1845.3046 74.4611 -248709.6389 28218.3427 95.8808 0.0000 18497.9626 -198033.8629 161.5473 -216531.8254 -197977.5915 160.5500 127.6841 165.0892 530414.5907 -2.9384 -3.3352 PRESSURE: 62480 -15.9205 20.6876 -72.6374 17.6059 264.759 37.7157 -78.9107 9.33358 -75.2514 GPRESSURE: 62480 56.1896 12.382 -6.56872 17.0963 293.86 96.8447 -136.582 2.39648 -49.5676 PRESSAVG: 62480 -27.9175 -64.2247 -30.6498 -49.8147 28.2423 -21.7347 -76.2549 -19.309 33.5053 GPRESSAVG: 62480 -30.4047 -61.7858 -29.8765 -53.9352 35.8628 -24.8541 -76.2932 -13.7234 28.9977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62480 CPU: 187.641, 0.00288305/step Wall: 187.641, 0.00288305/step, 0.000416441 hours remaining, 209.128906 MB of memory in use. ENERGY: 62480 465.1696 1478.8514 1838.8798 74.6107 -248398.2681 28086.7994 98.7173 0.0000 18377.3237 -197977.9160 160.4937 -216355.2398 -197923.1685 160.9508 57.8622 100.1608 530126.5311 11.2767 11.4853 PRESSURE: 62520 -208.822 -8.81779 -150.907 -33.3576 215.956 140.912 -155.446 118.991 -2.65643 GPRESSURE: 62520 -136.549 -59.0363 -156.089 -8.17061 247.789 155.317 -182.641 122.056 11.113 PRESSAVG: 62520 -92.305 -23.6636 -121.818 -31.694 154.11 76.8883 -124.238 42.748 0.245678 GPRESSAVG: 62520 -86.3772 -26.1254 -123.508 -27.8466 147.498 74.9344 -123.4 43.1833 2.2591 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62520 CPU: 187.758, 0.00290094/step Wall: 187.758, 0.00290094/step, 0.000386792 hours remaining, 209.128906 MB of memory in use. ENERGY: 62520 492.5414 1451.5390 1834.0156 72.6351 -248282.7307 27996.8379 96.3346 0.0000 18340.8915 -197997.9355 160.1756 -216338.8270 -197937.5444 160.4995 1.4926 40.7843 530186.4820 20.6836 21.1267 PRESSURE: 62560 -117.471 -98.9989 -57.3091 -98.646 -61.8172 69.0528 -22.9842 69.5387 -208.508 GPRESSURE: 62560 -63.5075 -97.6271 -46.1563 -104.773 -41.5422 104.654 10.8223 99.0569 -154.554 PRESSAVG: 62560 -141.035 23.0445 -39.1834 2.09316 69.121 133.76 -15.1302 130.847 47.1972 GPRESSAVG: 62560 -142.997 19.0845 -35.9804 3.42721 73.6611 138.603 -16.3171 128.626 46.4256 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62560 CPU: 187.876, 0.00295581/step Wall: 187.876, 0.00295581/step, 0.000361266 hours remaining, 209.128906 MB of memory in use. ENERGY: 62560 504.4871 1440.2722 1838.7736 75.3768 -248127.0268 27865.6472 92.5870 0.0000 18317.2460 -197992.6369 159.9691 -216309.8829 -197938.1512 160.5177 -129.2655 -86.5345 531423.2115 -8.2388 -7.6367 PRESSURE: 62600 -83.5099 -18.026 -44.3631 -14.3376 38.199 24.7845 28.0168 38.4466 -45.5944 GPRESSURE: 62600 -47.9285 -9.89156 -38.8196 -8.87887 71.8531 67.4549 41.0781 96.3589 11.6566 PRESSAVG: 62600 -37.8142 -45.2242 -47.1143 -42.6732 84.8011 95.255 16.9062 100.927 -47.6692 GPRESSAVG: 62600 -38.4472 -41.547 -55.6336 -48.1637 80.8652 100.451 25.1701 104.744 -42.4024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62600 CPU: 187.993, 0.00293651/step Wall: 187.993, 0.00293651/step, 0.000326279 hours remaining, 209.128906 MB of memory in use. ENERGY: 62600 480.6809 1440.4277 1859.6645 82.9367 -248151.7158 27919.9757 91.1235 0.0000 18307.2723 -197969.6345 159.8820 -216276.9068 -197912.1683 160.7431 -30.3018 11.8604 531163.3272 -0.2274 0.0052 PRESSURE: 62640 95.0392 13.0723 -13.0441 -1.9068 -118.889 199.561 95.3624 201.693 -69.1593 GPRESSURE: 62640 150.515 22.1537 -14.1521 -107.598 -64.4075 175.692 97.6623 207.988 -59.1732 PRESSAVG: 62640 -59.0287 -37.3122 36.2764 -34.3573 -3.11648 159.688 118.978 167.524 7.73982 GPRESSAVG: 62640 -56.6084 -38.0153 47.5497 -32.0074 -0.360971 154.851 117.143 165.396 2.29319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62640 CPU: 188.11, 0.00291025/step Wall: 188.11, 0.00291025/step, 0.000291025 hours remaining, 209.128906 MB of memory in use. ENERGY: 62640 506.4202 1417.8178 1862.4586 75.9764 -248220.9875 27973.9340 92.6463 0.0000 18339.3628 -197952.3715 160.1622 -216291.7343 -197895.3113 160.2892 -31.0031 8.9783 531299.3949 -18.1351 -18.2254 PRESSURE: 62680 161.457 -16.1041 121.835 -31.7502 -9.39583 -31.8445 204.818 -21.2667 92.8519 GPRESSURE: 62680 202.322 -52.2644 138.477 -20.3995 31.4085 -51.1088 155.179 -14.6612 139.23 PRESSAVG: 62680 -37.796 -28.1579 -65.0953 -48.082 -37.3883 81.0135 45.2677 82.8664 68.1614 GPRESSAVG: 62680 -36.5756 -33.834 -71.3834 -39.155 -35.6139 73.6193 40.6883 84.2357 64.4348 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62680 CPU: 188.227, 0.00292268/step Wall: 188.227, 0.00292268/step, 0.000259794 hours remaining, 209.128906 MB of memory in use. ENERGY: 62680 476.4422 1428.5781 1858.4200 75.5635 -248525.6931 28148.9296 90.7675 0.0000 18490.1119 -197956.8803 161.4787 -216446.9923 -197899.3778 160.3979 81.6377 124.3203 530417.8284 -2.3409 -2.5849 PRESSURE: 62720 -219.341 -8.60739 -59.5161 -45.8737 -22.6775 -191.233 -27.3169 -132.737 -157.704 GPRESSURE: 62720 -134.302 16.9053 -4.47731 -78.5099 -55.3509 -216.288 -60.7192 -131.299 -104.714 PRESSAVG: 62720 108.973 -46.3721 34.3006 -77.4727 -62.3851 -40.5038 95.9606 -10.559 -60.8099 GPRESSAVG: 62720 106.49 -37.6715 36.561 -85.1593 -63.1417 -36.7615 96.6752 -12.7742 -57.727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62720 CPU: 188.343, 0.00290324/step Wall: 188.343, 0.00290324/step, 0.000225807 hours remaining, 209.128906 MB of memory in use. ENERGY: 62720 487.9500 1429.1800 1875.2556 71.5773 -248051.7864 27850.6823 93.7721 0.0000 18224.8249 -198018.5442 159.1619 -216243.3691 -197960.2544 160.6593 -133.2406 -98.1222 530495.7793 -4.7408 -4.7928 PRESSURE: 62760 -116.496 262.713 4.85609 214.246 -132.19 151.706 4.00625 219.169 56.5357 GPRESSURE: 62760 -38.4365 348.27 -42.1201 157.799 -128.285 164.935 60.0722 209.178 85.7337 PRESSAVG: 62760 64.7332 96.3363 -16.3925 55.0283 -23.723 -102.371 -12.5885 -28.7803 60.0835 GPRESSAVG: 62760 68.4245 95.4697 -16.941 50.6024 -24.8102 -97.1144 -13.0922 -26.0786 56.5308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62760 CPU: 188.459, 0.00289949/step Wall: 188.459, 0.00289949/step, 0.000193299 hours remaining, 209.128906 MB of memory in use. ENERGY: 62760 458.7356 1424.1489 1855.1618 76.1985 -248164.6774 27852.6362 91.1125 0.0000 18359.9428 -198046.7411 160.3419 -216406.6840 -197986.4987 160.1354 -64.0501 -26.9960 530522.6497 33.6979 33.3817 PRESSURE: 62800 81.8033 -3.17883 29.6321 -36.1378 252.672 74.8543 -14.9185 107.714 13.8643 GPRESSURE: 62800 137.937 -20.3677 38.3803 -40.7949 252.17 60.0135 -13.6081 119.139 83.6559 PRESSAVG: 62800 -37.1885 43.8379 -44.1011 -2.796 -9.99562 115.726 -55.1648 172.208 -50.8625 GPRESSAVG: 62800 -40.0525 48.2575 -45.2354 -6.35465 -13.7029 116.368 -51.4734 167.216 -44.0345 TIMING: 62800 CPU: 188.575, 0.00291546/step Wall: 188.575, 0.00291546/step, 0.00016197 hours remaining, 209.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62800 472.3083 1428.8676 1855.9625 74.2373 -248480.1807 28214.4969 94.7045 0.0000 18289.4263 -198050.1774 159.7261 -216339.6036 -197990.1133 160.0783 116.1133 157.9208 529737.1512 -32.6822 -32.5966 PRESSURE: 62840 17.1534 -35.6148 16.5499 -72.5158 -181.462 65.1468 -18.689 57.0665 -78.027 GPRESSURE: 62840 79.032 -16.5038 69.8193 -67.7781 -151.385 0.625002 -25.5146 81.9457 -38.4608 PRESSAVG: 62840 -24.5087 47.0392 2.15616 9.97105 10.9509 -4.48121 -39.8245 7.58514 -26.0765 GPRESSAVG: 62840 -25.586 45.8639 0.725241 10.8905 7.72646 -4.91541 -37.026 10.4446 -21.7982 TIMING: 62840 CPU: 188.691, 0.00290582/step Wall: 188.691, 0.00290582/step, 0.000129148 hours remaining, 209.128906 MB of memory in use. ENERGY: 62840 506.6664 1394.2347 1863.3806 70.5105 -248349.7979 27978.3762 94.4500 0.0000 18405.8327 -198036.3467 160.7427 -216442.1794 -197974.5254 160.3373 -80.7785 -36.9381 530218.6877 -13.2114 -13.2192 PRESSURE: 62880 -204.646 -1.78932 4.51101 -49.9029 -4.10629 18.1489 12.687 -22.4918 -23.3117 GPRESSURE: 62880 -165.519 18.3834 41.6946 -11.7271 40.9261 7.70288 45.6928 -21.8879 17.4674 PRESSAVG: 62880 58.3204 -62.1426 -7.58248 -104.266 56.29 73.8231 -26.7457 49.3258 -8.8859 GPRESSAVG: 62880 58.5574 -68.3727 -1.48047 -93.9037 57.7535 70.1053 -28.6296 48.1092 -11.3169 TIMING: 62880 CPU: 188.807, 0.00289443/step Wall: 188.807, 0.00289443/step, 9.64809e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 62880 472.4589 1447.8759 1862.1696 75.0545 -248357.0898 28004.0485 88.7415 0.0000 18392.2761 -198014.4646 160.6243 -216406.7408 -197957.2126 160.6665 -77.3547 -35.7086 530679.2363 35.2415 34.9980 PRESSURE: 62920 146.25 135.673 -45.8414 51.3585 109.737 101.871 -6.90127 63.0782 -100.547 GPRESSURE: 62920 173.447 259.275 -48.6952 39.3121 177.619 84.5022 -15.472 -6.92428 -63.9508 PRESSAVG: 62920 2.45112 17.9847 -9.0784 -53.5868 19.9636 79.1968 20.3039 36.3127 -49.2986 GPRESSAVG: 62920 3.68134 24.6895 -15.9995 -60.3289 21.5392 72.9797 18.8672 41.1613 -52.3951 TIMING: 62920 CPU: 188.923, 0.00289146/step Wall: 188.923, 0.00289146/step, 6.42546e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 62920 488.7083 1426.9931 1868.3534 77.3406 -248516.4871 28196.2354 89.6724 0.0000 18358.2290 -198010.9549 160.3270 -216369.1839 -197950.2256 160.8370 51.8133 95.7052 530722.6211 -8.9613 -9.0582 PRESSURE: 62960 222.16 -43.5462 77.7936 -81.7465 25.824 -54.2026 116.631 -51.2093 117.351 GPRESSURE: 62960 243.662 -2.04938 100.89 -93.7837 102.282 -5.51149 68.6977 -25.1553 135.973 PRESSAVG: 62960 95.0836 52.0734 -16.1404 -4.79445 26.606 7.77709 14.8718 -11.4895 -147.361 GPRESSAVG: 62960 91.7842 44.7331 -10.7457 -2.23622 30.7605 3.82167 14.8552 -8.77437 -148.299 TIMING: 62960 CPU: 189.038, 0.00288466/step Wall: 189.038, 0.00288466/step, 3.20518e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 62960 491.9253 1389.0966 1862.7975 73.8459 -248527.6483 28206.0625 90.7753 0.0000 18441.7132 -197971.4321 161.0561 -216413.1452 -197910.9703 160.7876 121.7784 160.6393 530218.9080 -8.5570 -8.5847 PRESSURE: 63000 -113.069 45.0465 -194.603 31.6374 49.1263 36.1209 -91.1391 139.911 -127.255 GPRESSURE: 63000 -41.2838 92.7503 -125.016 -64.5722 74.569 96.29 -163.756 107.232 -99.0474 PRESSAVG: 63000 -9.4803 83.4368 4.67268 55.4014 49.6433 121.538 81.2556 176.538 0.681883 GPRESSAVG: 63000 -8.33329 88.1265 3.69616 53.2742 45.0553 135.134 85.9045 170.211 2.96248 TIMING: 63000 CPU: 189.155, 0.00292988/step Wall: 189.155, 0.00292988/step, 0 hours remaining, 209.128906 MB of memory in use. ENERGY: 63000 494.7012 1441.0443 1869.6707 75.8450 -248169.1994 27817.0046 99.7559 0.0000 18387.8428 -197983.3349 160.5856 -216371.1777 -197922.6400 160.9406 -63.7325 -21.9207 530671.5901 13.6150 13.2282 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 -110.807 44.4807 -194.278 31.0715 48.7329 37.167 -90.8142 140.958 -125.2 GPRESSURE: 63000 -41.2521 92.3548 -124.796 -64.9678 74.8993 96.2837 -163.536 107.226 -99.1653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 63000 494.7012 1441.0443 1869.6707 75.8450 -248169.1999 27817.0046 99.7559 0.0000 18387.2896 -197983.8886 160.5808 -216371.1782 -197924.2000 160.5808 -62.4247 -21.8394 530671.5901 -62.4247 -21.8394 PRESSURE: 63040 16.4833 158.303 -121.312 153.757 213.083 75.902 -59.4582 136.194 46.8922 GPRESSURE: 63040 94.4145 127.54 -125.703 135.855 231.216 26.9135 -2.23126 155.442 70.4807 PRESSAVG: 63040 -42.4338 69.8206 -172.171 62.9115 60.1199 -12.9078 -90.4944 71.9614 -4.29108 GPRESSAVG: 63040 -42.4596 66.1061 -171.784 64.1536 61.4422 -17.7611 -92.0328 72.533 -5.88235 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63040 CPU: 189.354, 0.00290285/step Wall: 189.354, 0.00290285/step, 0.000451554 hours remaining, 209.128906 MB of memory in use. ENERGY: 63040 484.4658 1446.3141 1863.0243 68.3686 -248262.2144 27986.2364 101.6240 0.0000 18369.4198 -197942.7613 160.4247 -216312.1811 -197883.7765 160.1200 92.1529 132.0370 530594.3129 4.4650 4.3667 PRESSURE: 63080 113.456 -71.116 59.3333 -44.8156 -22.6078 237.014 100.851 226.287 -104.131 GPRESSURE: 63080 162.923 -4.07444 102.736 -66.7818 7.08886 181.635 101.922 195.568 -60.48 PRESSAVG: 63080 -25.5022 15.5495 -66.6849 25.6333 -18.2776 63.278 -23.5973 92.4893 -14.0752 GPRESSAVG: 63080 -28.3346 12.4924 -69.116 27.8109 -17.2566 62.0936 -29.8165 96.417 -11.8076 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63080 CPU: 189.471, 0.00291447/step Wall: 189.471, 0.00291447/step, 0.000420979 hours remaining, 209.128906 MB of memory in use. ENERGY: 63080 461.9005 1431.9525 1868.2384 71.5780 -248201.8115 27901.1292 93.0692 0.0000 18416.2703 -197957.6734 160.8339 -216373.9437 -197899.2150 160.6820 -4.4273 36.5106 530670.2819 -19.2850 -19.1330 PRESSURE: 63120 -64.197 9.05672 -125.842 1.01712 -33.6404 124.3 -102.811 41.4136 -70.3223 GPRESSURE: 63120 -17.1298 29.5708 -71.2003 -29.1374 -23.0311 74.1266 -110.502 14.8493 -13.3884 PRESSAVG: 63120 -42.5853 60.1488 -73.8723 65.6295 11.5346 155.673 -38.8712 99.9211 -19.7213 GPRESSAVG: 63120 -42.9575 64.5721 -76.3166 62.8336 10.8715 159.479 -35.8819 93.6945 -19.9817 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63120 CPU: 189.587, 0.00290494/step Wall: 189.587, 0.00290495/step, 0.000387326 hours remaining, 209.128906 MB of memory in use. ENERGY: 63120 472.5868 1448.9916 1843.4581 73.7570 -248200.1975 27863.6596 96.4185 0.0000 18449.4255 -197951.9004 161.1234 -216401.3259 -197892.9862 161.0712 -56.0532 -17.8498 530919.6006 -16.9240 -17.3559 PRESSURE: 63160 74.6307 -15.6309 1.29638 14.8623 117.258 98.9357 29.1103 33.0874 -26.1058 GPRESSURE: 63160 112.386 31.383 48.1012 -77.3115 163.245 100.912 -33.1679 24.0917 12.1309 PRESSAVG: 63160 -54.5708 -59.2323 -9.1941 -46.1872 151.011 66.4838 11.8849 -22.4261 -11.0597 GPRESSAVG: 63160 -50.4724 -57.6142 -14.988 -50.8858 150.895 70.7889 20.1183 -30.4256 -14.8024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63160 CPU: 189.705, 0.00294316/step Wall: 189.705, 0.00294316/step, 0.00035972 hours remaining, 209.128906 MB of memory in use. ENERGY: 63160 484.3737 1431.4720 1855.8974 79.0780 -248406.4350 28177.8375 91.4326 0.0000 18337.5434 -197948.8004 160.1463 -216286.3438 -197888.6787 161.1101 55.2610 95.9206 530324.7232 28.4601 28.5401 PRESSURE: 63200 61.3739 -144.047 -27.6985 -122.273 67.6351 56.1843 8.05134 1.27723 116.736 GPRESSURE: 63200 65.7927 -180.214 -134.225 -45.857 104.165 32.7402 59.3856 9.40498 187.261 PRESSAVG: 63200 35.9892 -93.1576 -38.9085 -59.935 42.9116 44.1765 -3.83421 -12.2617 -83.5594 GPRESSAVG: 63200 34.3746 -93.7498 -32.6155 -57.9912 41.4037 34.6119 -8.25844 -8.57367 -80.0207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63200 CPU: 189.821, 0.00292115/step Wall: 189.821, 0.00292115/step, 0.000324572 hours remaining, 209.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63200 471.7759 1427.6474 1856.1956 74.6433 -248461.7749 28174.0993 92.1387 0.0000 18451.8077 -197913.4671 161.1442 -216365.2747 -197854.9331 161.1861 81.9149 119.0731 530468.3698 -1.5528 -1.4141 PRESSURE: 63240 -130.695 -62.7568 -137.744 -29.4318 -59.9706 -65.8908 -46.7854 -28.232 -217.101 GPRESSURE: 63240 -82.4477 -85.1831 -154.392 19.1513 -32.4493 3.57576 -43.0417 -74.1816 -172.899 PRESSAVG: 63240 81.2743 -60.3648 -1.11312 -35.2924 42.4173 58.9855 53.2215 49.2393 -42.2577 GPRESSAVG: 63240 82.4294 -64.0458 0.0487992 -26.8233 43.0724 56.839 47.0848 59.677 -44.3252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63240 CPU: 189.939, 0.00292871/step Wall: 189.939, 0.00292871/step, 0.000292871 hours remaining, 209.128906 MB of memory in use. ENERGY: 63240 479.2762 1418.4799 1853.0611 83.0023 -248146.6386 27833.9994 96.5067 0.0000 18446.6279 -197935.6851 161.0990 -216382.3130 -197876.0379 161.1858 -135.9223 -95.9320 531295.9934 27.1446 27.0589 PRESSURE: 63280 54.8674 33.3389 -114.19 18.9663 -28.5529 -96.7499 32.6002 0.886209 -62.5642 GPRESSURE: 63280 62.0335 109.926 -73.8096 -6.28127 42.1276 -124.765 7.77612 30.907 -26.289 PRESSAVG: 63280 -35.4035 -0.185971 -104.398 14.4007 76.2685 -83.9663 26.2662 -18.9909 -48.3054 GPRESSAVG: 63280 -35.6737 8.13044 -107.898 6.69037 76.5207 -82.7088 31.319 -21.0085 -48.1443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63280 CPU: 190.055, 0.00291936/step Wall: 190.055, 0.00291936/step, 0.000259498 hours remaining, 209.128906 MB of memory in use. ENERGY: 63280 500.7182 1442.2521 1836.0580 66.7304 -248477.2805 28172.9548 98.3769 0.0000 18407.3648 -197952.8254 160.7561 -216360.1902 -197894.9934 160.6865 -12.0832 25.9574 530585.8773 -2.4801 -2.4324 PRESSURE: 63320 -35.6467 48.3423 -54.4887 -12.233 -117.71 -24.5118 28.4348 30.2518 -107.675 GPRESSURE: 63320 19.9406 49.4665 -14.3018 2.76189 -63.1625 -87.1787 -57.582 78.7391 -117.236 PRESSAVG: 63320 14.9657 -14.1806 -57.9671 -57.1506 49.5435 -80.3208 56.0898 3.08878 -60.2581 GPRESSAVG: 63320 16.0791 -19.9988 -51.0976 -54.0954 44.3832 -82.4714 48.4034 3.34353 -57.3669 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63320 CPU: 190.172, 0.0029166/step Wall: 190.172, 0.0029166/step, 0.000226847 hours remaining, 209.128906 MB of memory in use. ENERGY: 63320 482.3335 1422.8964 1861.8600 67.7697 -248326.7027 28017.3299 96.3771 0.0000 18462.6880 -197915.4482 161.2392 -216378.1362 -197856.9321 161.4277 -87.0105 -53.4859 530903.8098 1.4170 1.0318 PRESSURE: 63360 -249.232 -13.205 -19.595 -79.4726 -126.05 -42.6641 -15.7723 -51.0029 28.796 GPRESSURE: 63360 -227.155 -58.7493 -9.23177 -47.1071 -51.7333 -32.0824 -12.3415 -85.545 60.0791 PRESSAVG: 63360 -83.0208 96.9624 -42.7701 34.9493 -5.35372 -21.0902 3.3628 -14.1984 92.7494 GPRESSAVG: 63360 -87.1583 99.7367 -53.0017 32.5047 -1.28784 -16.1513 11.522 -11.2361 93.632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63360 CPU: 190.288, 0.00289877/step Wall: 190.288, 0.00289877/step, 0.000193251 hours remaining, 209.128906 MB of memory in use. ENERGY: 63360 513.3465 1468.8188 1872.4783 71.5732 -248241.0235 27937.7199 98.4892 0.0000 18394.2560 -197884.3418 160.6416 -216278.5977 -197827.6785 161.0866 -115.4951 -72.9363 530494.0629 1.4583 1.7286 PRESSURE: 63400 115.436 148.772 34.1867 80.8869 105.206 14.048 -54.4783 17.2339 -21.6858 GPRESSURE: 63400 133.935 174.662 47.9159 44.2417 170.384 5.06729 -56.7308 5.32193 8.85466 PRESSAVG: 63400 22.9559 55.6826 36.5912 -18.3141 -25.7994 14.8102 -21.0412 13.0849 7.04294 GPRESSAVG: 63400 23.6944 51.3531 41.7705 -25.422 -22.9476 21.9997 -19.2294 5.83934 4.0042 TIMING: 63400 CPU: 190.404, 0.00290243/step Wall: 190.404, 0.00290243/step, 0.000161246 hours remaining, 209.128906 MB of memory in use. ENERGY: 63400 496.3065 1436.2873 1853.7764 68.0894 -248212.0939 28031.4974 92.9292 0.0000 18378.1775 -197855.0302 160.5012 -216233.2077 -197796.5018 161.1030 66.3187 104.3911 530202.5785 1.3998 1.5837 PRESSURE: 63440 -343.573 56.1799 -94.7843 21.5231 -149.99 -54.2939 -169.396 -22.9413 -50.7644 GPRESSURE: 63440 -292.77 29.117 -81.713 32.1601 -82.9486 -48.2619 -125.814 9.50389 -34.9509 PRESSAVG: 63440 -15.9838 25.0933 -37.4323 -19.4675 36.5352 -8.99049 -118.784 19.1481 19.3603 GPRESSAVG: 63440 -13.8333 26.4503 -35.2961 -14.1685 38.4448 -23.0993 -122.176 31.8889 13.8724 TIMING: 63440 CPU: 190.52, 0.00290676/step Wall: 190.52, 0.00290676/step, 0.000129189 hours remaining, 209.128906 MB of memory in use. ENERGY: 63440 476.0832 1450.9843 1846.6039 75.7341 -248021.0375 27776.8230 87.7106 0.0000 18439.4101 -197867.6883 161.0360 -216307.0985 -197811.0488 160.5565 -181.4423 -136.8900 530509.9579 13.3039 12.8280 PRESSURE: 63480 -135.163 -48.3237 -21.3251 -25.4274 19.9128 -63.5593 -44.8217 -23.1542 -393.821 GPRESSURE: 63480 -75.1767 -41.7183 26.6428 -5.06041 45.6881 -47.3676 -35.8024 -21.3343 -352.362 PRESSAVG: 63480 -76.9954 17.9316 -19.0707 4.88023 57.8814 -24.4365 -71.4291 4.72347 -43.7419 GPRESSAVG: 63480 -81.5692 19.3437 -27.0268 7.53603 57.7617 -6.81908 -68.425 -6.96477 -39.1202 TIMING: 63480 CPU: 190.636, 0.0028894/step Wall: 190.636, 0.0028894/step, 9.63133e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 63480 501.7004 1426.3414 1856.7707 76.4592 -248078.9609 27914.7518 92.0934 0.0000 18357.9432 -197852.9008 160.3245 -216210.8440 -197792.2986 160.6821 -169.6904 -127.2836 530250.7813 -20.9520 -20.9759 PRESSURE: 63520 -12.3846 28.4155 -136.698 104.38 -120.441 53.3223 -70.1064 128.746 6.25018 GPRESSURE: 63520 36.429 0.726983 -107.58 86.5685 -88.6709 -23.9706 -102.995 159.356 40.8401 PRESSAVG: 63520 77.4669 1.66719 -106.772 57.7382 45.845 76.3369 -82.116 127.489 -109.652 GPRESSAVG: 63520 76.9537 5.5156 -101.8 55.0517 42.7461 65.9424 -82.1522 124.655 -106.137 TIMING: 63520 CPU: 190.752, 0.00289179/step Wall: 190.752, 0.00289179/step, 6.42619e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 63520 482.8047 1435.4197 1864.3437 74.8934 -248174.6359 27932.6169 91.0489 0.0000 18461.0799 -197832.4287 161.2252 -216293.5085 -197772.4037 161.2482 -42.1917 -3.8006 530297.9486 4.5534 4.5209 PRESSURE: 63560 45.9373 -2.64214 -247.815 75.9414 34.9668 -40.1409 -105.308 106.782 -62.3829 GPRESSURE: 63560 84.6452 61.352 -278.486 21.642 98.0958 -63.2017 -116.23 126.263 -58.7953 PRESSAVG: 63560 9.42869 -13.355 -56.7411 68.9965 34.0382 -15.1108 58.2098 108.839 -46.0098 GPRESSAVG: 63560 17.35 -20.523 -54.2295 69.528 34.1745 -9.33063 52.571 112.142 -53.1302 TIMING: 63560 CPU: 190.869, 0.00292299/step Wall: 190.869, 0.00292299/step, 3.24777e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 63560 482.3824 1473.5888 1850.7455 80.1607 -248235.9930 27975.9675 97.4685 0.0000 18463.9239 -197811.7557 161.2500 -216275.6796 -197755.9529 161.6883 6.1737 41.3152 529788.5416 -0.8476 -0.5352 PRESSURE: 63600 248.278 -23.9584 -57.3729 1.96346 147.285 113.539 110.579 170.18 147.602 GPRESSURE: 63600 291.179 -92.8635 -57.3464 53.5606 194.172 45.3811 77.0258 180.254 177.768 PRESSAVG: 63600 68.691 -24.5891 -170.056 30.6246 34.3985 -10.1492 -12.543 98.4204 -102.342 GPRESSAVG: 63600 70.3071 -19.7516 -176.593 26.4791 30.2679 -21.9195 -6.36613 100.788 -99.9581 TIMING: 63600 CPU: 190.984, 0.00288361/step Wall: 190.984, 0.00288361/step, 0 hours remaining, 209.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63600 507.1904 1428.0808 1852.9293 76.7283 -248492.2199 28141.5680 92.3043 0.0000 18583.4054 -197810.0132 162.2935 -216393.4187 -197748.7788 161.8517 181.0550 221.0395 528699.8543 0.2490 0.2056 TCL: Setting parameter langevintemp to 165 TCL: Setting parameter langevinpistontemp to 165 TCL: Running for 600 steps PRESSURE: 63600 251.024 -25.1288 -56.4189 0.792814 150.603 113.002 111.533 169.643 146.741 GPRESSURE: 63600 290.657 -92.9804 -57.827 53.4434 194.823 45.132 76.5452 180.005 178.423 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 507.1904 1428.0808 1852.9293 76.7283 -248492.2198 28141.5680 92.3043 0.0000 18582.8540 -197810.5646 162.2887 -216393.4187 -197752.8975 162.2887 182.7895 221.3010 528699.8543 182.7895 221.3010 PRESSURE: 63640 -14.756 9.80329 -264.043 13.3723 4.52822 58.3839 -65.1492 -6.34496 -42.2737 GPRESSURE: 63640 55.1505 1.5664 -240.485 37.5515 37.935 127.956 -115.743 -10.2181 -22.8773 PRESSAVG: 63640 65.671 -37.6246 -241.961 -28.841 -7.25529 1.42938 -57.4887 -5.67386 -26.1182 GPRESSAVG: 63640 63.2822 -40.1387 -232.73 -26.1396 -3.0595 4.8092 -61.5348 -5.26774 -28.2479 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63640 CPU: 191.107, 0.00291607/step Wall: 191.107, 0.00291608/step, 0.000453612 hours remaining, 209.128906 MB of memory in use. ENERGY: 63640 475.7627 1449.0550 1853.1718 65.8880 -248053.4235 27768.0830 94.9483 0.0000 18612.1350 -197734.3797 162.5444 -216346.5147 -197668.9417 161.4615 -17.5005 23.4027 530005.4516 10.7658 10.6583 PRESSURE: 63680 -208.965 8.57664 -39.9178 3.65618 -275.318 127.816 153.609 59.7768 -279.887 GPRESSURE: 63680 -174.552 -38.0565 -125.515 38.8354 -219.55 177.393 178.923 -25.337 -261.066 PRESSAVG: 63680 -27.9699 -53.8057 -81.07 -50.7389 49.9916 125.985 115.44 59.8657 -14.4165 GPRESSAVG: 63680 -30.2521 -55.3633 -83.6893 -46.5203 52.9804 125.472 116.807 58.7445 -15.8673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63680 CPU: 191.224, 0.0029149/step Wall: 191.224, 0.0029149/step, 0.000421042 hours remaining, 209.128906 MB of memory in use. ENERGY: 63680 516.3180 1443.3878 1861.7801 76.5102 -247994.5637 27726.7401 96.6296 0.0000 18579.6318 -197693.5660 162.2605 -216273.1978 -197636.7731 161.5771 -254.7237 -218.3895 530538.5418 2.5351 2.2870 PRESSURE: 63720 -81.3191 -134.924 -88.8491 -129.187 -55.5628 -59.0316 42.9182 -65.5103 27.8055 GPRESSURE: 63720 -18.9144 -109.569 -102.766 -252.553 -30.7271 -26.5315 80.2535 -69.0209 61.8653 PRESSAVG: 63720 37.4132 -15.4785 -200.79 -16.7063 -26.4416 -93.3214 -35.051 -134.028 89.2501 GPRESSAVG: 63720 36.3481 -13.7335 -200.192 -20.086 -26.5142 -88.1141 -32.8676 -136.476 90.5225 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63720 CPU: 191.34, 0.00290993/step Wall: 191.34, 0.00290993/step, 0.00038799 hours remaining, 209.128906 MB of memory in use. ENERGY: 63720 488.8049 1436.3128 1848.5735 67.4109 -248090.6300 27915.8361 93.3844 0.0000 18517.2526 -197723.0549 161.7158 -216240.3075 -197661.1180 161.8552 -36.3588 4.0746 530162.7702 33.4072 33.4521 PRESSURE: 63760 38.04 -73.683 -53.9105 -66.6976 -33.3819 -156.541 -37.1226 -101.105 -159.551 GPRESSURE: 63760 41.8665 -71.896 55.6627 -58.3703 -24.3277 -88.7747 -131.978 -120.088 -62.5601 PRESSAVG: 63760 -55.5181 -117.825 -88.0399 -111.14 -55.6893 -15.1529 -18.7229 6.34667 -37.6803 GPRESSAVG: 63760 -51.0587 -115.103 -84.2695 -110.929 -62.0844 -11.5656 -22.0669 4.03173 -36.116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63760 CPU: 191.458, 0.00293258/step Wall: 191.458, 0.00293258/step, 0.000358427 hours remaining, 209.128906 MB of memory in use. ENERGY: 63760 479.6508 1434.2359 1855.5278 69.6403 -248215.1422 27955.6713 89.3915 0.0000 18583.6000 -197747.4246 162.2952 -216331.0246 -197685.3648 161.9310 -51.6308 -15.0071 529946.7357 -49.6292 -49.7530 PRESSURE: 63800 48.3385 72.7506 136.99 91.9368 -88.2458 35.5647 132.626 82.4502 -261.509 GPRESSURE: 63800 49.6005 128.218 160.219 36.8824 -10.7889 43.8515 138.291 25.3108 -228.843 PRESSAVG: 63800 82.3753 67.7957 58.921 75.1235 73.4819 -46.7418 71.3391 16.5329 -120.071 GPRESSAVG: 63800 77.1492 67.9978 67.8706 80.2043 75.0487 -48.3154 63.6364 21.7471 -116.426 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63800 CPU: 191.574, 0.00291361/step Wall: 191.574, 0.00291361/step, 0.000323735 hours remaining, 209.128906 MB of memory in use. ENERGY: 63800 496.4041 1429.7043 1868.5710 81.3256 -247892.3189 27743.7624 92.6512 0.0000 18467.6867 -197712.2136 161.2829 -216179.9003 -197654.9458 161.5873 -100.4720 -63.3437 529896.2161 11.9288 11.9240 PRESSURE: 63840 135.239 11.2213 32.0744 50.9989 44.5802 -7.45868 -26.3353 -17.4461 -151.875 GPRESSURE: 63840 143.154 98.2519 -46.1435 -35.6952 65.9499 0.105711 60.7789 -71.837 -72.0781 PRESSAVG: 63840 48.9504 81.8682 96.4307 112.214 57.6475 -22.6171 53.0912 -3.99946 -40.8478 GPRESSAVG: 63840 44.7795 92.4813 79.9888 97.9741 63.7687 -28.3543 66.9588 -6.56639 -45.0141 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63840 CPU: 191.69, 0.00290137/step Wall: 191.69, 0.00290137/step, 0.000290137 hours remaining, 209.128906 MB of memory in use. ENERGY: 63840 472.0422 1448.7540 1863.0038 80.5211 -248127.6839 27911.1363 93.9503 0.0000 18605.2229 -197653.0533 162.4840 -216258.2762 -197595.0334 161.5799 9.3148 45.6753 529871.4254 21.9167 21.1780 PRESSURE: 63880 -76.2509 -145.87 -135.602 -104.084 127.075 172.914 -181.543 78.424 114.29 GPRESSURE: 63880 -20.1012 -238.828 -148.745 -26.5764 179.315 164.092 -225.607 58.178 108.996 PRESSAVG: 63880 37.106 -39.6305 -29.4115 -3.11176 17.5068 39.902 -84.2282 -15.5164 -160.415 GPRESSAVG: 63880 41.5347 -43.3304 -29.8075 4.81477 12.7726 49.3434 -85.3677 -18.124 -160.814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63880 CPU: 191.806, 0.00290063/step Wall: 191.806, 0.00290063/step, 0.000257833 hours remaining, 209.128906 MB of memory in use. ENERGY: 63880 508.8739 1421.2016 1869.0188 68.2278 -248345.3367 28183.2336 98.9448 0.0000 18562.5295 -197633.3070 162.1112 -216195.8364 -197576.0984 162.0476 55.0380 89.4032 529682.7199 -35.2675 -35.5021 PRESSURE: 63920 -53.8992 -11.931 17.0301 31.4308 133.311 140.077 32.5449 -2.75178 -330.149 GPRESSURE: 63920 -35.3409 -57.6733 57.4677 103.011 165.082 160.324 49.9492 -14.7691 -266.599 PRESSAVG: 63920 -51.4411 -48.2812 -22.0834 0.96132 179.768 142.229 -34.2792 24.8548 -107.886 GPRESSAVG: 63920 -50.6243 -56.4228 -15.6555 0.25911 176.881 138.298 -38.1794 26.0326 -106.233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63920 CPU: 191.923, 0.0029189/step Wall: 191.923, 0.0029189/step, 0.000227026 hours remaining, 209.128906 MB of memory in use. ENERGY: 63920 495.4533 1426.1412 1861.7090 68.4538 -247899.1820 27797.9189 104.5921 0.0000 18499.1740 -197645.7398 161.5579 -216144.9137 -197584.4197 161.9457 -83.5793 -45.6193 530341.9195 6.8137 6.6748 PRESSURE: 63960 71.0756 57.9498 -133.364 75.4967 185.716 202.547 -169.676 91.0164 -203.594 GPRESSURE: 63960 84.3098 -38.6987 -202.258 140.702 238.605 211.122 -87.8686 115.181 -160.588 PRESSAVG: 63960 -5.89223 -20.9887 -84.395 11.8357 148.385 120.901 -86.7045 -8.38806 -175.409 GPRESSAVG: 63960 -11.4696 -20.0832 -85.3373 15.5453 153.413 116.177 -85.8752 -6.6216 -176.135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63960 CPU: 192.04, 0.00292844/step Wall: 192.04, 0.00292845/step, 0.00019523 hours remaining, 209.128906 MB of memory in use. ENERGY: 63960 498.8172 1435.6634 1852.0642 71.2616 -248232.9182 27969.0899 98.8795 0.0000 18635.6258 -197671.5166 162.7496 -216307.1424 -197613.3654 161.8654 17.7324 54.1089 529580.5033 -10.9721 -11.3972 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: 64000 -208.964 -51.2745 70.3354 -37.8896 -8.57317 35.5117 26.4075 -37.6778 -344.565 GPRESSURE: 64000 -177.896 -50.272 2.90698 10.4323 11.8272 24.51 104.7 -33.8309 -285.822 PRESSAVG: 64000 -60.4404 -62.73 21.7384 -51.0094 170.549 114.013 -13.7009 13.8198 -71.6662 GPRESSAVG: 64000 -53.8274 -57.8661 22.0317 -56.3645 172.316 110.512 -11.9684 14.6076 -79.4017 TIMING: 64000 CPU: 192.207, 0.00418147/step Wall: 192.207, 0.00418147/step, 0.000232304 hours remaining, 209.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64000 492.3686 1473.8160 1857.3299 75.5217 -247949.9503 27758.2711 92.2821 0.0000 18547.8567 -197652.5040 161.9830 -216200.3608 -197594.0049 161.8594 -187.3672 -150.6304 530244.9993 12.8141 13.0289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 PRESSURE: 64040 83.1991 -138.186 144.834 -145.368 251.105 -105.676 115.55 -80.574 49.178 GPRESSURE: 64040 130.637 -211.853 176.502 -64.6106 256.619 -85.5341 70.0314 -70.7136 108.822 PRESSAVG: 64040 45.6588 -87.2664 49.011 -86.5588 103.358 -21.5202 2.29424 -52.2497 -83.1156 GPRESSAVG: 64040 44.7983 -96.2508 49.6923 -83.0376 102.793 -14.4839 -5.9941 -52.3496 -81.3978 TIMING: 64040 CPU: 192.364, 0.00390827/step Wall: 192.364, 0.00390826/step, 0.000173701 hours remaining, 209.128906 MB of memory in use. ENERGY: 64040 477.0525 1426.7768 1874.4803 69.5099 -248213.7540 28096.8052 82.2730 0.0000 18576.0697 -197610.7867 162.2294 -216186.8564 -197548.2980 162.0506 127.8273 165.3591 529646.3065 21.9672 22.0645 PRESSURE: 64080 -19.9504 0.483069 63.1062 -31.0408 26.0823 -297.798 60.8628 -222.541 -179.474 GPRESSURE: 64080 38.8299 -131.992 78.3235 49.7683 38.1101 -219.764 -16.4061 -218.154 -134.337 PRESSAVG: 64080 53.0982 -45.9768 117.879 -70.0481 110.79 -95.9596 113.59 -41.7483 -240.284 GPRESSAVG: 64080 55.2623 -46.1095 114.095 -66.4593 106.355 -93.1668 118.616 -42.2118 -238.126 TIMING: 64080 CPU: 192.479, 0.00288311/step Wall: 192.479, 0.00288311/step, 9.61038e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 64080 514.9152 1447.6513 1862.9941 84.1283 -247903.9418 27778.8898 93.5723 0.0000 18543.3503 -197578.4405 161.9437 -216121.7908 -197519.8090 161.8304 -57.7807 -19.1323 530191.0520 -25.4653 -25.5031 PRESSURE: 64120 18.8507 92.4191 -36.9725 62.12 -149.954 27.3093 -54.8491 74.7745 -202.288 GPRESSURE: 64120 41.2664 29.6515 -52.5114 27.0298 -100.734 50.6823 -4.78655 36.9248 -157.146 PRESSAVG: 64120 48.0575 -19.3997 -80.8467 -49.139 -0.0975701 -103.375 -89.4871 -23.6132 -10.9808 GPRESSAVG: 64120 42.7105 -25.0431 -82.1853 -50.8024 2.97965 -108.205 -93.3564 -22.6355 -8.16633 TIMING: 64120 CPU: 192.595, 0.00288628/step Wall: 192.595, 0.00288628/step, 6.41394e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 64120 490.7830 1441.5332 1837.8828 80.0613 -247685.3053 27688.9275 94.1346 0.0000 18488.3749 -197563.6079 161.4636 -216051.9828 -197507.4350 162.2193 -111.1304 -72.2047 530583.4111 12.3264 12.5079 PRESSURE: 64160 -121.539 -38.6068 -133.677 -47.0964 -105.651 -39.197 -187.198 43.1083 -154.657 GPRESSURE: 64160 -72.0104 -46.886 -105.849 -2.88052 -86.8644 -89.8877 -170.575 29.7927 -113.236 PRESSAVG: 64160 58.1716 -38.7414 29.73 -59.2259 -2.54351 -14.5633 -12.99 30.8122 -34.2638 GPRESSAVG: 64160 56.9081 -29.7751 35.452 -62.293 -1.93009 -16.1519 -12.5578 34.2504 -34.317 TIMING: 64160 CPU: 192.711, 0.00289979/step Wall: 192.711, 0.00289979/step, 3.22199e-05 hours remaining, 209.128906 MB of memory in use. ENERGY: 64160 517.3779 1465.2848 1842.6285 81.5120 -248029.5384 27874.1918 91.9865 0.0000 18642.5522 -197514.0047 162.8100 -216156.5569 -197455.8343 162.0775 -127.2823 -90.7037 530627.9552 7.1214 6.8870 LDB: ============= START OF LOAD BALANCING ============== 196.479 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 196.479 LDB: =============== DONE WITH MIGRATION ================ 196.481 PRESSURE: 64200 -93.1577 -37.6229 60.1174 -34.3238 99.9105 -161.288 35.4022 5.00428 -27.7636 GPRESSURE: 64200 -70.9783 -58.9208 46.0742 -73.7731 112.326 -154.821 5.44256 7.95583 52.219 PRESSAVG: 64200 -91.1405 -57.9214 -29.1467 -59.4067 92.4783 -116.795 -60.5994 29.6485 -60.1709 GPRESSAVG: 64200 -90.6715 -63.7682 -38.1107 -65.176 97.3085 -112.777 -50.1926 28.9177 -64.7066 TIMING: 64200 CPU: 192.829, 0.00297291/step Wall: 192.829, 0.00297291/step, 0 hours remaining, 207.953125 MB of memory in use. ENERGY: 64200 487.7743 1469.3528 1866.6045 74.7307 -248121.1794 28009.0511 85.7932 0.0000 18620.2568 -197507.6159 162.6153 -216127.8727 -197451.2080 162.5130 -7.0036 31.1887 530734.0912 -19.6110 -19.3566 TCL: Setting parameter langevintemp to 166 TCL: Setting parameter langevinpistontemp to 166 TCL: Running for 600 steps PRESSURE: 64200 -92.1368 -38.8566 59.866 -35.5574 98.4617 -160.926 35.1506 5.36671 -26.7036 GPRESSURE: 64200 -71.1102 -58.7898 46.2216 -73.6421 112.245 -154.802 5.58976 7.97517 52.0849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 64200 487.7743 1469.3528 1866.6045 74.7307 -248121.1791 28009.0512 85.7932 0.0000 18619.6943 -197508.1781 162.6104 -216127.8724 -197450.3256 162.6104 -6.7929 31.0733 530734.0912 -6.7929 31.0733 PRESSURE: 64240 101.236 26.3543 -98.3598 35.3052 190.998 -70.6684 -105.853 142.446 140.893 GPRESSURE: 64240 150.394 -8.80464 -88.2636 89.6227 225.477 -96.6922 -92.9591 150.15 174.968 PRESSAVG: 64240 26.7994 -19.2711 45.4993 -20.6274 42.5243 -100.781 39.2114 85.5137 35.8983 GPRESSAVG: 64240 27.7571 -6.77538 52.0164 -19.3223 36.6829 -107.762 32.3778 80.9233 40.3204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64240 CPU: 192.953, 0.00291483/step Wall: 192.953, 0.00291483/step, 0.000453418 hours remaining, 208.414062 MB of memory in use. ENERGY: 64240 482.2182 1471.8386 1859.8655 74.8097 -248076.1452 28031.5003 85.2167 0.0000 18540.9203 -197529.7759 161.9225 -216070.6962 -197471.9788 162.4078 144.3757 183.6127 530336.8660 35.0740 34.9201 PRESSURE: 64280 45.6464 -14.5196 98.2759 29.4003 195.343 12.8985 117.155 116.102 -35.0948 GPRESSURE: 64280 116.304 -68.3342 55.1422 51.832 176.955 102.435 171.555 123.211 25.8435 PRESSAVG: 64280 -42.8533 -24.419 11.2606 6.84872 62.0369 -121.324 6.41442 57.724 -33.2716 GPRESSAVG: 64280 -39.5543 -29.0387 10.0524 12.0911 63.8373 -115.006 4.52803 57.0279 -37.0392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64280 CPU: 193.07, 0.00292415/step Wall: 193.07, 0.00292415/step, 0.000422377 hours remaining, 208.414062 MB of memory in use. ENERGY: 64280 493.3456 1466.1603 1852.4784 81.9296 -248130.2532 28023.2097 89.1505 0.0000 18612.7246 -197511.2544 162.5496 -216123.9791 -197450.1045 162.0348 68.6315 106.3672 530512.3871 -4.6960 -4.2521 LDB: ============= START OF LOAD BALANCING ============== 196.777 LDB: Largest compute 4827 load 0.028283 is 24.2% of average load 0.116856 LDB: Average compute 0.001712 is 1.5% of average load 0.116856 LDB: TIME 196.779 LOAD: AVG 0.116856 MAX 0.165649 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.414 MB LDB: TIME 196.78 LOAD: AVG 0.116856 MAX 0.165649 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: TIME 196.78 LOAD: AVG 0.116856 MAX 0.165649 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 196.781 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 196.786 PRESSURE: 64320 185.694 -98.6545 -29.1106 -57.2295 321.371 96.1913 42.5898 97.2492 -101.986 GPRESSURE: 64320 202.778 -37.9754 -28.4164 -89.3713 379.12 144.316 58.449 71.7643 -63.4568 PRESSAVG: 64320 5.93188 15.597 55.4826 56.3011 118.794 85.3619 97.1179 115.74 -75.2927 GPRESSAVG: 64320 2.5385 19.4698 50.1233 52.6527 116.983 86.9936 101.192 125.169 -71.2675 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64320 CPU: 193.195, 0.00312664/step Wall: 193.195, 0.00312664/step, 0.000416885 hours remaining, 207.660156 MB of memory in use. ENERGY: 64320 492.6783 1446.4019 1856.9221 69.6958 -248055.9218 28066.3387 94.2350 0.0000 18517.7068 -197511.9433 161.7197 -216029.6501 -197448.1998 162.0673 135.0265 172.8135 530803.9834 16.4779 16.0845 PRESSURE: 64360 -196.341 26.3289 -109.09 63.7437 -87.0555 127.365 35.5973 23.2923 -196.82 GPRESSURE: 64360 -127.358 30.3274 -87.7885 47.8305 -95.5639 177.041 19.9825 -31.4415 -152.001 PRESSAVG: 64360 -81.0966 -63.5013 -159.552 -27.4687 93.0945 144.764 -40.3125 90.9349 -95.3132 GPRESSAVG: 64360 -77.0238 -72.6387 -156.9 -19.2929 92.6582 143.495 -36.4477 91.9439 -98.6895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64360 CPU: 193.31, 0.00288513/step Wall: 193.31, 0.00288513/step, 0.000352627 hours remaining, 207.863281 MB of memory in use. ENERGY: 64360 513.6397 1452.7468 1842.8962 80.7781 -247730.6818 27676.8573 94.1568 0.0000 18557.3431 -197512.2638 162.0659 -216069.6069 -197455.7442 162.6243 -160.0722 -124.9744 531222.2647 -27.7718 -27.6850 PRESSURE: 64400 171.647 22.8901 -219.318 32.9841 -67.1339 23.8148 -130.701 -24.4236 -167.359 GPRESSURE: 64400 177.771 93.0671 -206.435 91.7455 1.60067 58.4446 -81.7675 -104.13 -133.718 PRESSAVG: 64400 43.8487 24.874 -79.5954 46.5137 69.0138 66.3351 30.0962 -18.5028 -93.5682 GPRESSAVG: 64400 36.0333 26.7913 -76.4654 44.1532 69.8793 67.8037 28.8579 -36.4341 -85.6484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64400 CPU: 193.426, 0.00288674/step Wall: 193.426, 0.00288674/step, 0.000320749 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64400 482.6752 1425.9987 1841.7681 72.8802 -247946.3053 27881.8831 91.3952 0.0000 18673.0230 -197476.6817 163.0762 -216149.7048 -197414.2254 162.4960 -20.9487 15.2179 530783.0765 6.4315 6.7547 PRESSURE: 64440 -321.367 4.89932 42.4262 21.3133 -5.14267 39.3912 94.6341 -2.9752 -34.6102 GPRESSURE: 64440 -277.373 -4.99004 55.3463 55.4893 -2.3408 58.9788 46.3565 20.2829 25.0859 PRESSAVG: 64440 -70.5315 43.4628 -31.0466 64.848 -8.89618 50.253 61.6967 10.2604 107.003 GPRESSAVG: 64440 -65.5339 44.3672 -32.0141 61.0932 -11.118 43.1437 59.5828 21.5638 105.763 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64440 CPU: 193.542, 0.00290751/step Wall: 193.542, 0.00290751/step, 0.000290751 hours remaining, 207.863281 MB of memory in use. ENERGY: 64440 496.2537 1451.9461 1860.1409 72.8327 -247673.9650 27656.9602 89.1434 0.0000 18600.1397 -197446.5484 162.4396 -216046.6881 -197387.2377 162.7040 -120.3734 -84.8759 530808.1858 9.1919 9.7038 PRESSURE: 64480 -101.589 -61.5935 -28.9047 -61.7577 1.99672 39.1487 16.4334 65.809 -170.864 GPRESSURE: 64480 -22.0499 -50.036 -34.1778 -44.0295 42.296 18.433 36.8136 90.6775 -166.674 PRESSAVG: 64480 -131.437 -34.5623 -59.6349 -25.3239 59.703 19.0589 -24.9304 7.35759 68.5927 GPRESSAVG: 64480 -127.042 -35.4002 -60.514 -17.8648 60.5112 26.9214 -24.1081 5.27352 63.6255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64480 CPU: 193.66, 0.00294504/step Wall: 193.66, 0.00294504/step, 0.000261781 hours remaining, 207.863281 MB of memory in use. ENERGY: 64480 481.8511 1430.3399 1881.8419 85.3762 -247742.8281 27717.7728 91.6366 0.0000 18597.5494 -197456.4603 162.4170 -216054.0097 -197397.1750 162.8628 -90.1520 -48.8092 530460.3746 -1.0472 -0.9685 PRESSURE: 64520 -37.245 132.995 9.65908 121.221 233.343 -126.761 78.8323 -41.3644 233.741 GPRESSURE: 64520 5.05025 186.907 51.1387 117.562 283.124 -101.668 50.9707 -92.9761 260.424 PRESSAVG: 64520 -15.1097 -3.53777 -62.023 -12.9583 -6.53311 32.1604 -3.90821 87.3239 8.24086 GPRESSAVG: 64520 -19.2859 4.7521 -60.2657 -17.9484 -4.36463 22.9392 -12.3321 87.609 9.90899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64520 CPU: 193.777, 0.00293449/step Wall: 193.777, 0.00293449/step, 0.000228238 hours remaining, 207.863281 MB of memory in use. ENERGY: 64520 492.5430 1457.6643 1866.4783 73.5698 -248041.5384 27976.3848 91.2175 0.0000 18702.1232 -197381.5574 163.3303 -216083.6807 -197318.2807 162.8310 143.2795 182.8660 529992.7151 -4.4673 -4.5805 PRESSURE: 64560 -60.8754 -79.6541 22.7306 -79.8145 -303.924 -10.5774 51.0868 106.588 -323.832 GPRESSURE: 64560 1.85502 -53.1124 -13.2031 -146.927 -252.675 -19.2701 70.8093 114.436 -320.755 PRESSAVG: 64560 21.0477 31.9579 -41.0604 23.4555 146.361 -69.8359 8.7786 42.5682 -42.4431 GPRESSAVG: 64560 19.9096 28.9567 -45.8396 23.8462 145.236 -69.5184 18.6173 45.8164 -40.7689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64560 CPU: 193.893, 0.00290218/step Wall: 193.893, 0.00290218/step, 0.000193479 hours remaining, 207.863281 MB of memory in use. ENERGY: 64560 500.4506 1413.3887 1879.8964 77.3572 -247509.6222 27464.2090 85.0045 0.0000 18680.5396 -197408.7762 163.1418 -216089.3158 -197345.6340 163.0151 -229.5437 -190.5251 531011.9938 41.6551 41.4588 PRESSURE: 64600 -166.656 -37.3704 -36.4287 -58.3669 82.7548 -13.1679 13.78 182.201 -295.496 GPRESSURE: 64600 -174.973 -27.1065 -39.1378 -127.88 117.611 -34.8047 -41.862 192.584 -210.466 PRESSAVG: 64600 -74.2283 -22.0158 -27.2467 -29.8148 42.5147 -83.5486 -1.46356 79.1775 -68.5745 GPRESSAVG: 64600 -77.2129 -22.5322 -22.9429 -36.5436 44.4731 -72.2313 -7.13953 68.6858 -66.6515 TIMING: 64600 CPU: 194.01, 0.00292377/step Wall: 194.01, 0.00292377/step, 0.000162432 hours remaining, 207.863281 MB of memory in use. ENERGY: 64600 482.4218 1470.1200 1852.1534 82.5888 -247842.7485 27736.1163 91.8416 0.0000 18733.5382 -197393.9684 163.6046 -216127.5066 -197335.7653 163.1268 -126.4659 -89.2759 530759.2743 -33.4294 -33.1304 PRESSURE: 64640 287.357 194.603 -80.5972 226.218 271.031 -167.596 12.6484 -4.78972 205.194 GPRESSURE: 64640 315.201 128.675 -37.755 204.099 329.562 -179.589 2.18523 27.7378 225.813 PRESSAVG: 64640 -61.0911 69.7743 -70.2204 74.3853 96.4695 -162.1 26.6113 17.5206 12.4585 GPRESSAVG: 64640 -56.4217 71.2679 -72.9381 76.043 93.0689 -171.946 31.5477 23.8082 11.0596 TIMING: 64640 CPU: 194.128, 0.00294956/step Wall: 194.128, 0.00294956/step, 0.000131091 hours remaining, 207.863281 MB of memory in use. ENERGY: 64640 499.1895 1466.3599 1851.6557 78.2364 -248368.1837 28245.1995 96.5106 0.0000 18754.8366 -197376.1954 163.7907 -216131.0320 -197318.9452 162.9382 254.5273 290.1918 529765.6360 15.9456 15.9023 PRESSURE: 64680 -50.8974 -9.45718 -13.7869 19.3374 -2.67634 74.2311 28.6969 110.863 35.6552 GPRESSURE: 64680 -47.1599 -93.5944 -26.1602 113.189 66.989 79.2426 33.7022 113.835 72.6159 PRESSAVG: 64680 12.2832 -65.7621 -88.6509 -41.591 -7.07124 -27.894 -28.0495 67.3149 -7.82406 GPRESSAVG: 64680 12.5603 -77.5097 -89.6004 -32.3075 -6.83379 -28.1843 -27.8996 71.0354 -7.37949 TIMING: 64680 CPU: 194.245, 0.00291361/step Wall: 194.245, 0.00291361/step, 9.71202e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 64680 507.3451 1452.0174 1871.6503 82.0489 -247905.8627 27891.9343 87.8079 0.0000 18636.1581 -197376.9006 162.7542 -216013.0587 -197318.2387 163.5063 -5.9728 30.8150 530082.8306 -0.8707 -0.5510 PRESSURE: 64720 -11.7837 64.0953 -129.153 128.904 60.8144 -62.0217 -112.497 -115.533 39.8232 GPRESSURE: 64720 69.9009 44.0715 -75.443 127.216 87.3672 -28.3406 -205.322 -97.6236 46.4511 PRESSAVG: 64720 -38.9312 -44.626 -9.93507 1.15809 49.5229 -0.193746 14.3961 -13.3872 -11.5297 GPRESSAVG: 64720 -41.3332 -36.6094 -14.3451 -3.69546 52.972 -3.10119 10.7196 -14.4962 -12.3932 TIMING: 64720 CPU: 194.36, 0.00287918/step Wall: 194.36, 0.00287918/step, 6.39817e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 64720 502.4514 1453.5373 1867.1070 74.7977 -247997.4679 27937.7976 91.7935 0.0000 18716.0714 -197353.9121 163.4521 -216069.9835 -197298.1741 163.5233 29.6180 67.9064 530510.6004 -0.3127 -0.2515 PRESSURE: 64760 165.801 -89.8827 -89.8226 34.7764 -133.243 90.7502 -103.453 63.6606 17.8997 GPRESSURE: 64760 240.89 -94.5535 -60.6726 -9.69332 -92.4949 127.299 -98.8799 31.9278 16.3712 PRESSAVG: 64760 29.0498 -14.0512 -47.1715 83.2997 -57.9826 79.978 -53.1872 39.1144 23.8734 GPRESSAVG: 64760 27.8383 -16.1588 -38.4037 88.3954 -56.9002 85.3144 -56.5107 40.1142 25.2011 TIMING: 64760 CPU: 194.476, 0.0029078/step Wall: 194.476, 0.0029078/step, 3.23088e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 64760 501.0120 1485.4293 1861.2219 75.3466 -247931.4987 27874.6922 98.2447 0.0000 18677.2406 -197358.3114 163.1130 -216035.5520 -197297.8596 162.9985 16.8193 54.9220 530626.3653 -1.6865 -1.2869 PRESSURE: 64800 -255.226 -1.54815 92.1079 130.144 -412.734 38.5811 110.615 31.5933 -415.842 GPRESSURE: 64800 -182.711 -30.5039 87.2386 144.167 -404.635 -26.0754 131.033 56.8953 -374.217 PRESSAVG: 64800 38.232 -66.3468 19.2819 60.1785 -102.249 78.8549 23.0373 54.0259 33.4547 GPRESSAVG: 64800 41.4622 -64.5387 14.7318 56.8903 -104.898 72.9134 27.8743 52.8183 32.7848 TIMING: 64800 CPU: 194.592, 0.00288984/step Wall: 194.592, 0.00288984/step, 0 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64800 507.8512 1455.8426 1847.9360 72.0488 -247365.0883 27357.8425 94.8398 0.0000 18694.5288 -197334.1987 163.2640 -216028.7275 -197274.9462 163.3711 -361.2675 -320.5209 531223.5490 -10.1875 -10.2170 TCL: Setting parameter langevintemp to 167 TCL: Setting parameter langevinpistontemp to 167 TCL: Running for 600 steps PRESSURE: 64800 -251.896 -3.52107 94.3163 128.171 -412.647 39.7622 112.824 32.7743 -414.975 GPRESSURE: 64800 -182.631 -30.6188 87.143 144.052 -404.616 -26.0158 130.937 56.9548 -374.299 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 507.8512 1455.8426 1847.9360 72.0488 -247365.0882 27357.8425 94.8398 0.0000 18693.9603 -197334.7670 163.2590 -216028.7273 -197275.6416 163.2590 -359.8392 -320.5151 531223.5490 -359.8392 -320.5151 PRESSURE: 64840 -99.0169 -167.216 -42.5059 -71.6039 -112.486 79.7189 -31.5982 98.8854 21.2662 GPRESSURE: 64840 -89.5897 -117.917 -38.7468 -80.8014 -91.255 56.2611 -49.3064 116.828 103.38 PRESSAVG: 64840 70.5878 -98.8002 43.8739 22.3233 -94.9372 24.3173 61.0573 23.4608 71.9402 GPRESSAVG: 64840 69.447 -93.9802 46.5353 23.1007 -91.4079 26.447 64.0849 24.0377 69.8563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64840 CPU: 194.713, 0.00287333/step Wall: 194.713, 0.00287333/step, 0.000446963 hours remaining, 207.863281 MB of memory in use. ENERGY: 64840 527.2488 1476.5231 1849.2845 83.8673 -247855.2911 27901.4195 96.9115 0.0000 18591.9857 -197328.0506 162.3684 -215920.0363 -197267.5763 163.1140 -63.4122 -25.8217 530053.6316 15.8636 15.9652 PRESSURE: 64880 -71.6299 25.9884 -20.5848 25.1253 -139.459 -150.625 8.49325 -23.6364 -254.547 GPRESSURE: 64880 -18.4908 -23.1618 -54.2927 60.1525 -112.358 -175.138 -50.9377 30.6873 -214.27 PRESSAVG: 64880 84.401 -109.575 -70.598 -55.609 -6.55212 -66.8821 -58.0515 8.58297 -1.41546 GPRESSAVG: 64880 82.8547 -110.386 -69.8262 -58.6671 -7.71366 -62.7244 -67.3211 11.179 0.837895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64880 CPU: 194.83, 0.00292016/step Wall: 194.83, 0.00292016/step, 0.0004218 hours remaining, 207.863281 MB of memory in use. ENERGY: 64880 512.4974 1436.4980 1850.8413 73.7215 -247710.9106 27700.6305 89.0967 0.0000 18713.6950 -197333.9302 163.4314 -216047.6252 -197271.4794 163.8392 -155.2121 -115.0399 530306.1145 25.4778 25.3263 PRESSURE: 64920 55.9926 -13.0451 -133.567 -103.215 44.7897 -77.4213 -158.501 142.17 -106.725 GPRESSURE: 64920 94.9232 -10.856 -129.009 -106.141 108.811 -23.187 -183.302 123.501 -93.507 PRESSAVG: 64920 16.0975 84.5379 6.31113 30.0714 97.6056 -101.173 11.6296 73.6716 -56.0983 GPRESSAVG: 64920 17.1596 78.4359 11.32 29.6768 97.9242 -98.6753 18.2871 72.4616 -57.0965 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64920 CPU: 194.946, 0.00289981/step Wall: 194.946, 0.00289981/step, 0.000386642 hours remaining, 207.863281 MB of memory in use. ENERGY: 64920 515.4862 1434.7750 1851.9928 78.9447 -247787.4700 27805.0294 100.7991 0.0000 18653.6753 -197346.7674 162.9072 -216000.4426 -197288.5660 163.1101 -1.9809 36.7426 530372.1162 19.2016 19.3291 PRESSURE: 64960 -169.453 130.76 72.4976 5.0295 -87.0326 -93.5673 124.928 131.287 -22.8553 GPRESSURE: 64960 -111.368 139.217 74.2766 -2.10019 -87.3163 -47.0317 127.552 95.5098 24.903 PRESSAVG: 64960 21.8891 8.40106 -76.9921 -101.638 -2.12295 -60.4483 -66.3774 166.989 -61.9166 GPRESSAVG: 64960 21.6049 7.90581 -81.9357 -96.4985 -3.34418 -71.2 -66.9854 161.81 -60.5752 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64960 CPU: 195.063, 0.0029248/step Wall: 195.063, 0.0029248/step, 0.000357476 hours remaining, 207.863281 MB of memory in use. ENERGY: 64960 508.0773 1436.6985 1857.3333 83.4129 -247699.8837 27665.1221 101.7167 0.0000 18701.4766 -197346.0462 163.3246 -216047.5228 -197285.4023 163.2407 -93.1136 -57.9272 530493.3694 -14.0502 -14.1048 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65000 -188.689 168.462 -155.366 81.7069 -72.0245 22.1494 2.48137 205.248 -223.45 GPRESSURE: 65000 -175.62 158.82 -139.767 32.8548 2.34126 14.7006 -33.6261 216.709 -190.066 PRESSAVG: 65000 -114.507 117.597 -108.922 5.474 97.0649 -37.0923 -4.35459 160.706 6.62743 GPRESSAVG: 65000 -113.463 116.325 -105.396 3.53901 92.5053 -29.6398 -1.28314 161.342 10.5963 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65000 CPU: 195.232, 0.00421859/step Wall: 195.232, 0.00421859/step, 0.000468732 hours remaining, 207.863281 MB of memory in use. ENERGY: 65000 501.7274 1475.5749 1870.4005 83.5040 -247689.0327 27723.3422 95.7959 0.0000 18606.1854 -197332.5025 162.4924 -215938.6879 -197273.5544 163.1201 -161.3880 -121.1149 530853.8853 -3.6049 -3.4537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 PRESSURE: 65040 -188.486 102.211 -197.626 69.2192 46.2191 73.9905 -73.6075 218.008 127.809 GPRESSURE: 65040 -141.897 61.4434 -266.758 118.786 80.0333 111.543 4.99154 157.551 168.652 PRESSAVG: 65040 -113.659 112.241 -157.171 49.026 25.9236 77.5846 -1.96301 238.074 63.4202 GPRESSAVG: 65040 -114.008 118.994 -159.007 41.8612 30.2757 74.9198 -3.73895 240.903 60.0261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65040 CPU: 195.35, 0.00294712/step Wall: 195.35, 0.00294712/step, 0.000294712 hours remaining, 207.863281 MB of memory in use. ENERGY: 65040 503.9882 1463.5833 1849.0672 68.4077 -247735.5287 27771.2263 91.9925 0.0000 18637.2404 -197350.0231 162.7637 -215987.2636 -197292.3804 163.2772 -4.8195 35.5964 530154.2929 -8.1052 -7.9022 PRESSURE: 65080 -49.564 -123.133 -33.8423 -66.0475 3.26872 91.6744 -7.22527 144.129 44.5726 GPRESSURE: 65080 -11.6155 -114.586 27.6038 -80.0039 83.5425 129.478 -12.0233 120.901 40.6163 PRESSAVG: 65080 -68.2404 45.3645 -26.8577 59.2573 26.9656 37.7364 49.5931 149.742 -20.1961 GPRESSAVG: 65080 -68.6792 38.3398 -28.2084 63.798 29.782 43.983 47.9763 150.363 -22.4042 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65080 CPU: 195.466, 0.00289409/step Wall: 195.466, 0.00289409/step, 0.000257252 hours remaining, 207.863281 MB of memory in use. ENERGY: 65080 480.6486 1440.5186 1850.6442 81.6148 -247995.6143 28007.4807 85.8677 0.0000 18739.6997 -197309.1400 163.6585 -216048.8397 -197250.1560 163.3386 -0.5742 37.5144 530144.4744 -20.4903 -20.4338 PRESSURE: 65120 50.4761 7.67849 -11.9141 121.643 -239.341 210.243 -9.52843 127.272 -162.59 GPRESSURE: 65120 110.465 57.6124 -7.09445 39.3017 -234.97 180.626 34.1761 143.453 -115.869 PRESSAVG: 65120 27.4175 -103.789 0.431191 -13.8425 -26.0707 157.057 7.00198 138.649 -51.0023 GPRESSAVG: 65120 27.9721 -105.615 3.81575 -12.2241 -26.701 149.648 6.13225 144.006 -50.7114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65120 CPU: 195.582, 0.00290534/step Wall: 195.582, 0.00290534/step, 0.000225971 hours remaining, 207.863281 MB of memory in use. ENERGY: 65120 514.2222 1443.5825 1847.9623 72.6649 -247830.2103 27858.0726 89.2536 0.0000 18710.7629 -197293.6894 163.4057 -216004.4523 -197229.4397 163.3827 -117.1518 -80.1247 530069.2995 -16.5518 -16.4801 PRESSURE: 65160 88.9395 -103.047 -46.2117 17.0517 16.0586 238.336 -61.7813 106.232 0.400935 GPRESSURE: 65160 105.363 -31.6968 -33.4767 -38.7682 106.479 242.271 -65.532 110.207 15.4256 PRESSAVG: 65160 132.246 -69.2466 22.5176 48.6631 25.2058 102.184 20.8209 -15.0491 -94.0011 GPRESSAVG: 65160 133.191 -57.2003 28.7482 40.415 20.9722 96.6327 19.1182 -18.8315 -90.9662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65160 CPU: 195.699, 0.00292225/step Wall: 195.699, 0.00292225/step, 0.000194817 hours remaining, 207.863281 MB of memory in use. ENERGY: 65160 498.2563 1458.5775 1859.7642 78.4889 -247929.4671 27970.2944 90.6709 0.0000 18701.7197 -197271.6951 163.3268 -215973.4148 -197214.0449 163.2932 35.1330 75.7559 529655.8268 21.1504 21.0657 PRESSURE: 65200 -151.882 -125.447 -2.13559 -105.53 -94.8559 134.331 10.6366 -33.9431 -117.672 GPRESSURE: 65200 -150.952 -111.805 -6.71139 -107.13 -17.0733 212.747 -79.0515 -59.0118 -81.0913 PRESSAVG: 65200 24.9959 -118.706 -91.4354 -44.2351 23.7943 173.854 -85.9716 21.1467 -24.226 GPRESSAVG: 65200 23.1077 -123.296 -93.2317 -42.0923 25.8674 182.678 -93.9036 22.9885 -25.0781 TIMING: 65200 CPU: 195.815, 0.00292039/step Wall: 195.815, 0.00292039/step, 0.000162244 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65200 495.7154 1484.3609 1845.8579 80.5130 -247672.7497 27719.1821 89.0365 0.0000 18732.2871 -197225.7969 163.5937 -215958.0840 -197169.8442 163.5469 -121.4697 -83.0388 529938.9388 8.1881 7.9657 PRESSURE: 65240 58.3763 -42.4387 -20.6817 -88.2155 -398.223 178.052 -12.1195 30.2112 -29.9981 GPRESSURE: 65240 104.602 -18.5448 8.67816 -6.47415 -328.209 283.213 -5.61958 -49.0049 -21.1455 PRESSAVG: 65240 -23.8479 45.373 46.6994 29.8573 -6.97766 174.448 53.314 4.7041 -7.74651 GPRESSAVG: 65240 -20.6614 41.4617 52.6204 32.1509 -8.19831 183.036 57.9025 -2.1758 -9.71152 TIMING: 65240 CPU: 195.932, 0.00292402/step Wall: 195.932, 0.00292402/step, 0.000129956 hours remaining, 207.863281 MB of memory in use. ENERGY: 65240 491.9433 1437.5167 1836.6572 74.4054 -247485.1173 27580.6514 98.5423 0.0000 18727.3941 -197238.0069 163.5510 -215965.4010 -197177.7990 163.6317 -123.2816 -81.5843 530256.5619 -12.8574 -12.8571 PRESSURE: 65280 -94.6446 18.9937 -24.3924 -14.997 30.7902 52.2731 -15.0307 39.9038 35.7172 GPRESSURE: 65280 -53.1728 9.65182 -55.6444 -75.5803 63.2747 38.4756 23.9292 53.7901 84.5632 PRESSAVG: 65280 -38.6216 -0.760222 14.0966 -47.1554 -12.5141 128.622 22.1954 49.7263 28.108 GPRESSAVG: 65280 -38.3981 14.6856 5.77388 -56.6946 -12.4093 124.591 29.6197 53.464 28.9925 TIMING: 65280 CPU: 196.05, 0.00293902/step Wall: 196.05, 0.00293902/step, 9.79674e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 65280 501.3817 1480.3534 1848.9768 77.5053 -247645.6064 27725.3283 95.5898 0.0000 18714.8306 -197201.6405 163.4413 -215916.4711 -197144.7287 163.6752 -9.3791 31.5551 530346.9942 -7.6759 -7.2716 PRESSURE: 65320 80.1772 62.2307 19.5044 6.72262 26.8648 -34.628 8.0182 107.969 -257.207 GPRESSURE: 65320 109.024 91.4658 -19.0714 -11.2147 92.5245 -60.4772 67.8561 159.599 -229.155 PRESSAVG: 65320 100.115 12.3337 -27.3469 -28.1736 -10.3504 40.728 -36.193 121.211 -13.2289 GPRESSAVG: 65320 99.7233 -1.83059 -34.8852 -18.3388 -8.63543 42.6488 -27.5402 113.39 -15.915 TIMING: 65320 CPU: 196.167, 0.00291813/step Wall: 196.167, 0.00291813/step, 6.48473e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 65320 500.5877 1469.0851 1851.4527 75.1571 -247756.1025 27805.9263 90.5504 0.0000 18744.4147 -197218.9284 163.6996 -215963.3431 -197161.6639 164.0767 -50.0549 -9.2020 530193.1572 25.5119 25.0576 PRESSURE: 65360 -180.199 23.6371 -53.0393 -33.1633 -168.874 -95.6164 -73.0515 1.75975 -93.1055 GPRESSURE: 65360 -138.556 -13.3273 32.7106 -16.4994 -156.119 -46.4246 -162.625 -40.6328 -33.0277 PRESSAVG: 65360 -74.5262 48.7833 -4.39143 -11.2865 -70.0295 -37.3772 -17.2435 94.2783 13.9611 GPRESSAVG: 65360 -77.9392 53.2609 -0.425464 -13.2015 -67.6197 -50.4999 -25.3069 105.916 15.3436 TIMING: 65360 CPU: 196.283, 0.00291103/step Wall: 196.283, 0.00291103/step, 3.23448e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 65360 516.3155 1419.9301 1861.6292 80.0182 -247521.5611 27614.8962 87.0029 0.0000 18733.4945 -197208.2744 163.6043 -215941.7689 -197143.4650 163.6241 -147.3930 -109.2342 530655.6844 -43.5316 -43.4051 PRESSURE: 65400 51.6626 13.3955 -32.0064 -61.5711 -192.674 -6.83053 -12.2711 61.4544 168.681 GPRESSURE: 65400 94.3439 -26.3472 -53.2041 8.50279 -188.801 -0.609756 4.3846 88.3413 237.575 PRESSAVG: 65400 -43.5913 39.9346 0.279277 -24.6929 -78.9563 -10.6036 12.0873 68.1398 197.158 GPRESSAVG: 65400 -42.9986 31.054 -2.03178 -16.8964 -85.7147 -1.37666 4.00469 57.7085 204.12 TIMING: 65400 CPU: 196.399, 0.00290641/step Wall: 196.399, 0.00290641/step, 0 hours remaining, 207.863281 MB of memory in use. ENERGY: 65400 495.0155 1455.3945 1863.9143 73.3105 -247526.9854 27660.5955 92.3103 0.0000 18715.9022 -197170.5427 163.4506 -215886.4449 -197109.7167 163.6794 9.2232 47.7057 529855.7749 24.8701 25.1354 TCL: Setting parameter langevintemp to 168 TCL: Setting parameter langevinpistontemp to 168 TCL: Running for 600 steps PRESSURE: 65400 50.8059 16.2218 -31.5913 -58.7448 -188.142 -6.18672 -11.8562 62.0984 168.543 GPRESSURE: 65400 94.7679 -26.0119 -53.2204 8.83808 -188.901 -0.600147 4.36814 88.3511 237.922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 65400 495.0155 1455.3945 1863.9143 73.3105 -247526.9858 27660.5955 92.3103 0.0000 18715.3340 -197171.1112 163.4457 -215886.4452 -197113.5975 163.4457 10.4025 47.9297 529855.7749 10.4025 47.9297 PRESSURE: 65440 -128.936 84.3954 3.92414 31.8896 -83.6529 35.7641 31.7494 5.98537 -314.659 GPRESSURE: 65440 -133.913 37.9553 1.43783 51.5052 -3.62819 42.4878 115.163 20.4282 -281.606 PRESSAVG: 65440 6.75723 53.1414 -56.4661 -15.6384 -23.4914 41.1956 -40.5706 70.5144 -38.9557 GPRESSAVG: 65440 11.2908 60.9895 -49.3909 -20.6858 -23.447 37.4809 -36.5763 79.163 -43.9057 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65440 CPU: 196.523, 0.00292042/step Wall: 196.523, 0.00292042/step, 0.000454288 hours remaining, 207.863281 MB of memory in use. ENERGY: 65440 510.1031 1471.1913 1854.2928 73.8376 -247525.6490 27609.9093 94.9593 0.0000 18803.9279 -197107.4277 164.2194 -215911.3556 -197047.2307 163.9085 -175.7492 -139.7158 530572.6944 -18.5633 -18.6873 PRESSURE: 65480 110.851 -96.1386 14.3468 -121.163 207.052 207.131 19.037 150.303 121.799 GPRESSURE: 65480 195.44 -51.7963 -13.356 -102.68 246.069 262.593 71.0324 148.382 116.159 PRESSAVG: 65480 -81.0568 -23.2103 19.3115 -60.2187 83.95 104.791 39.5817 56.2647 20.8156 GPRESSAVG: 65480 -83.6655 -24.9731 17.6077 -54.2849 87.7438 112.238 37.8492 44.294 21.078 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65480 CPU: 196.639, 0.00290623/step Wall: 196.639, 0.00290623/step, 0.000419788 hours remaining, 207.863281 MB of memory in use. ENERGY: 65480 478.6492 1442.0263 1872.3975 76.2663 -247788.4110 27948.4463 98.6673 0.0000 18806.9010 -197065.0571 164.2453 -215871.9581 -197007.0350 163.9926 146.5673 185.8896 530056.3618 7.9029 8.3854 PRESSURE: 65520 -59.53 -76.9333 88.9432 -59.3374 -298.96 41.4471 138.479 93.1726 -190.554 GPRESSURE: 65520 -44.5221 -54.1505 16.9966 -118.747 -236.862 26.6835 165.889 141.079 -154.855 PRESSAVG: 65520 60.3095 -13.9774 62.7262 -20.2602 -28.9466 142.352 77.3151 137.499 -27.5371 GPRESSAVG: 65520 61.2356 -12.3927 67.93 -28.4719 -27.9717 141.146 77.7379 146.084 -31.2384 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65520 CPU: 196.755, 0.0028847/step Wall: 196.755, 0.0028847/step, 0.000384627 hours remaining, 207.863281 MB of memory in use. ENERGY: 65520 491.7243 1453.0458 1860.3236 74.5344 -247600.0692 27724.0576 98.7034 0.0000 18898.8858 -196998.7944 165.0487 -215897.6802 -196937.9738 164.2608 -183.0146 -145.4128 531310.5968 1.2753 0.6752 PRESSURE: 65560 0.0678834 -8.97484 -326.337 25.8427 59.2193 -22.2456 -158.454 103.885 -299.892 GPRESSURE: 65560 50.3901 27.2266 -282.218 4.47478 97.8267 -84.0751 -125.12 133.935 -272.999 PRESSAVG: 65560 22.0819 -29.421 -91.4916 2.36341 67.7629 -5.64414 11.6149 93.0668 -107.045 GPRESSAVG: 65560 24.5362 -31.6343 -101.375 6.88569 61.9834 -10.9688 20.3636 89.7284 -102.8 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65560 CPU: 196.872, 0.00293805/step Wall: 196.872, 0.00293805/step, 0.000359095 hours remaining, 207.863281 MB of memory in use. ENERGY: 65560 488.0258 1444.3379 1851.3989 71.1760 -247640.2808 27818.1649 95.2032 0.0000 18887.8603 -196984.1140 164.9524 -215871.9743 -196924.2460 164.4706 -80.2016 -41.5940 530698.3061 -5.7335 -5.4268 PRESSURE: 65600 18.767 -82.4936 -216.665 -55.9837 59.9049 -21.3695 -67.3754 165.453 -6.81838 GPRESSURE: 65600 11.3211 -147.521 -183.12 71.6266 147.365 -27.2849 -87.8093 188.057 23.7794 PRESSAVG: 65600 70.9326 -47.0918 -237.006 -16.32 25.5633 -10.5634 -57.6801 157.265 -104.003 GPRESSAVG: 65600 65.4964 -43.1208 -235.86 -19.3229 30.1143 -8.69517 -58.6034 160.903 -103.499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65600 CPU: 196.989, 0.00292513/step Wall: 196.989, 0.00292513/step, 0.000325015 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65600 475.8020 1440.3975 1850.2984 77.0889 -247620.4428 27841.5208 99.1181 0.0000 18827.9314 -197008.2857 164.4290 -215836.2171 -196945.0036 164.4928 23.9512 60.8220 530746.1068 -2.5024 -2.6296 PRESSURE: 65640 -149.938 28.2896 109.018 4.90168 76.9572 -85.0431 130.53 92.11 84.4408 GPRESSURE: 65640 -93.8073 -1.41341 110.382 61.2372 118.824 -114.774 126.267 19.6277 119.369 PRESSAVG: 65640 -78.4981 -24.2919 -116.223 -17.3774 106.101 -52.9439 -18.637 139.128 -36.3136 GPRESSAVG: 65640 -79.1783 -27.4793 -116.018 -13.0177 105.677 -54.758 -22.6094 136.802 -33.5906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65640 CPU: 197.105, 0.00290669/step Wall: 197.105, 0.00290669/step, 0.000290669 hours remaining, 207.863281 MB of memory in use. ENERGY: 65640 484.8221 1457.0458 1839.9574 83.5761 -247713.9936 27903.3471 101.6135 0.0000 18853.7008 -196989.9309 164.6541 -215843.6317 -196930.8806 164.5311 3.8200 48.1285 530191.2411 -2.9035 -2.3640 PRESSURE: 65680 -70.3418 -86.5431 230.924 -107.541 -0.256081 -42.4354 121.911 56.6773 -77.9545 GPRESSURE: 65680 -21.2101 -100.259 190.715 -97.8535 40.0785 -42.3367 107.348 87.4602 -47.9832 PRESSAVG: 65680 47.77 21.7536 158.172 -15.5988 38.5548 -50.8469 109.101 78.5122 -74.9574 GPRESSAVG: 65680 53.351 14.8454 159.07 -13.6533 37.9359 -45.0303 109.921 75.1943 -79.9538 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65680 CPU: 197.221, 0.00288313/step Wall: 197.221, 0.00288313/step, 0.000256278 hours remaining, 207.863281 MB of memory in use. ENERGY: 65680 484.5235 1442.5348 1854.0695 76.4364 -247403.8526 27647.0476 96.4324 0.0000 18872.6050 -196930.2036 164.8192 -215802.8085 -196869.3201 164.1501 -49.5174 -9.7049 530620.0181 3.7891 3.7777 PRESSURE: 65720 19.1575 36.0729 188.514 25.3795 187.824 36.6918 57.6009 34.1641 -173.415 GPRESSURE: 65720 48.1238 42.9647 184.791 1.22283 283.784 22.8621 51.9396 102.851 -174.945 PRESSAVG: 65720 68.0843 -55.7698 99.9045 -64.0217 36.921 25.6368 -23.3533 85.873 -76.8231 GPRESSAVG: 65720 63.4864 -54.8053 98.9113 -63.6106 40.0829 17.7725 -21.5885 91.315 -75.5824 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65720 CPU: 197.337, 0.00291723/step Wall: 197.337, 0.00291723/step, 0.000226896 hours remaining, 207.863281 MB of memory in use. ENERGY: 65720 494.3121 1463.5308 1849.3236 78.5878 -247556.8055 27854.7138 90.6013 0.0000 18756.9972 -196968.7389 163.8095 -215725.7361 -196911.8558 164.1908 11.1891 52.3210 530410.1090 9.3941 9.3290 PRESSURE: 65760 -162.193 -147.283 178.675 -147.139 53.4108 50.108 146.45 14.8465 -218.967 GPRESSURE: 65760 -65.9855 -72.5462 186.778 -205.168 90.9512 -31.5067 162.687 87.2291 -235.635 PRESSAVG: 65760 -62.858 -31.6456 186.485 -34.2699 103.34 -2.56939 101.829 -34.3168 -161.488 GPRESSAVG: 65760 -60.0593 -25.3145 190.453 -35.764 105.845 -3.48114 94.5146 -36.2332 -166.873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65760 CPU: 197.454, 0.00290418/step Wall: 197.454, 0.00290418/step, 0.000193612 hours remaining, 207.863281 MB of memory in use. ENERGY: 65760 473.9339 1452.9657 1845.4420 67.2178 -247529.5910 27772.4138 86.1992 0.0000 18879.2096 -196952.2090 164.8768 -215831.4186 -196889.5958 164.3913 -109.2499 -70.2229 530899.1588 -40.3352 -40.3626 PRESSURE: 65800 21.3035 18.2427 45.8067 15.8995 7.33799 -55.4124 84.0502 -2.95637 -410.503 GPRESSURE: 65800 16.2817 6.31432 121.316 -32.7323 77.139 -100.078 65.7097 80.5335 -358.091 PRESSAVG: 65800 48.6387 9.29265 10.8032 9.84304 223.37 -25.96 11.6223 -15.5809 -197.955 GPRESSAVG: 65800 47.367 11.5863 7.15781 6.61197 221.824 -20.0955 17.4165 -14.8264 -195.051 TIMING: 65800 CPU: 197.57, 0.00291569/step Wall: 197.57, 0.00291569/step, 0.000161983 hours remaining, 207.863281 MB of memory in use. ENERGY: 65800 507.8027 1457.4509 1851.1583 74.0173 -247566.3511 27806.7056 99.3496 0.0000 18837.2980 -196932.5688 164.5108 -215769.8668 -196870.9825 165.4659 -127.2871 -88.2234 530905.1483 24.6846 24.7133 PRESSURE: 65840 112.497 82.6438 -144.085 90.6939 224.242 86.9609 49.5899 143.566 194.735 GPRESSURE: 65840 173.487 53.5661 -215.392 80.7307 269.659 68.4129 105.88 128.538 193.969 PRESSAVG: 65840 106.423 13.9793 -84.8842 10.7091 62.38 2.28787 30.0612 52.2379 -75.563 GPRESSAVG: 65840 110.647 6.66579 -90.4193 8.01157 57.6916 0.715625 31.7196 47.8671 -74.1134 TIMING: 65840 CPU: 197.686, 0.00289788/step Wall: 197.686, 0.00289788/step, 0.000128795 hours remaining, 207.863281 MB of memory in use. ENERGY: 65840 480.9447 1460.2521 1858.9092 83.2830 -247660.7420 27961.8364 95.1075 0.0000 18808.2197 -196912.1895 164.2569 -215720.4091 -196852.2605 165.0853 177.1580 212.3715 530431.6087 31.0798 31.4084 PRESSURE: 65880 -129.154 -70.5373 -297.427 -18.261 183.196 -29.6742 -37.2971 26.266 3.30088 GPRESSURE: 65880 -135.463 -103.995 -291.231 14.6213 179.427 -47.6371 -38.3083 168.079 129.971 PRESSAVG: 65880 -65.1891 -44.3572 -178.003 -12.0568 200.042 -49.4896 66.3067 18.5493 -61.8864 GPRESSAVG: 65880 -69.6927 -42.5155 -172.999 -11.9758 199.671 -56.4522 57.1737 29.7796 -56.8764 TIMING: 65880 CPU: 197.801, 0.00287996/step Wall: 197.801, 0.00287996/step, 9.59987e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 65880 501.8036 1468.8512 1860.3189 74.3167 -247546.1698 27727.5786 86.8136 0.0000 18907.5712 -196918.9160 165.1245 -215826.4872 -196858.3403 164.5964 19.1144 57.9785 530444.0764 24.3221 24.3673 PRESSURE: 65920 135.99 10.78 -245.966 58.9179 371.611 33.4122 14.2107 35.5268 202.003 GPRESSURE: 65920 208.017 16.2207 -191.814 22.3192 365.636 56.2509 -34.4723 -1.51657 254.218 PRESSAVG: 65920 -52.4256 -9.75988 -272.32 46.963 101.101 32.9951 -10.3995 52.5519 -19.8945 GPRESSAVG: 65920 -47.1269 -17.6184 -273.589 49.5988 97.7045 34.0807 -6.33857 46.0098 -20.9843 TIMING: 65920 CPU: 197.918, 0.00292112/step Wall: 197.918, 0.00292112/step, 6.49137e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 65920 467.9853 1449.1045 1881.2274 78.5410 -247709.5890 28070.5237 88.3695 0.0000 18791.4957 -196882.3418 164.1108 -215673.8375 -196820.6522 164.6087 236.5345 275.9571 530069.6382 9.5937 9.8644 PRESSURE: 65960 -141.484 16.9396 -37.7686 27.818 -294.542 -63.34 99.5431 -9.8944 -242.726 GPRESSURE: 65960 -122.616 8.69402 -25.6238 -7.57716 -249.319 -15.0486 119.64 -16.8415 -189.959 PRESSAVG: 65960 48.8978 -56.003 -140.196 -27.4564 -34.3263 1.45285 64.8855 27.1047 -114.734 GPRESSAVG: 65960 47.434 -41.3573 -138.207 -34.3103 -31.5422 1.58715 63.8371 27.9649 -116.309 TIMING: 65960 CPU: 198.034, 0.00288978/step Wall: 198.034, 0.00288978/step, 3.21087e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 65960 503.7766 1475.3098 1867.2016 78.2942 -247119.7367 27390.8150 90.1183 0.0000 18847.3672 -196866.8539 164.5987 -215714.2211 -196807.6208 164.7384 -226.2507 -187.2980 531054.7534 -33.3877 -33.4725 PRESSURE: 66000 298.136 28.8581 -111.817 -32.9356 72.3721 49.3954 -52.7269 137.097 -80.1227 GPRESSURE: 66000 334.296 70.0506 -118.852 -59.9149 148.755 114.251 -134.722 75.3767 -76.4268 PRESSAVG: 66000 114.044 87.0272 -86.0038 57.1918 -7.64166 -63.3656 6.72875 18.2159 -47.9379 GPRESSAVG: 66000 111.989 93.8738 -85.9529 54.4601 -4.92341 -63.5051 11.7842 13.7553 -48.5323 TIMING: 66000 CPU: 198.15, 0.00291814/step Wall: 198.15, 0.00291814/step, 0 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66000 489.2697 1440.2214 1867.0649 77.7187 -247655.6253 27940.6746 94.1190 0.0000 18887.6626 -196858.8943 164.9507 -215746.5570 -196797.3142 165.0642 96.7953 135.5415 530131.9343 19.4882 19.5110 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 299.85 25.9514 -109.921 -35.8422 70.2383 50.094 -50.8307 137.796 -81.5025 GPRESSURE: 66000 334.463 69.9667 -118.817 -59.9986 149.36 114.355 -134.687 75.4802 -76.7781 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 489.2697 1440.2214 1867.0649 77.7187 -247655.6253 27940.6746 94.1190 0.0000 18887.0997 -196859.4573 164.9457 -215746.5570 -196800.4473 164.9457 96.1952 135.6816 530131.9343 96.1952 135.6816 PRESSURE: 66040 70.3637 143.694 97.3558 62.716 -16.4 112.523 3.1284 182.795 -281 GPRESSURE: 66040 109.788 98.2 7.83315 42.8497 43.2211 111.46 7.58379 227.05 -265.674 PRESSAVG: 66040 36.1963 43.0804 14.4764 -32.3259 -13.6217 57.2998 7.33926 142.701 -116.501 GPRESSAVG: 66040 34.9371 34.9645 15.8887 -24.3283 -11.0653 61.6253 6.14178 145.092 -119.087 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66040 CPU: 198.408, 0.00292777/step Wall: 198.408, 0.00292777/step, 0.000455431 hours remaining, 207.863281 MB of memory in use. ENERGY: 66040 484.9694 1428.0409 1877.2599 81.5116 -247483.1463 27813.2621 93.5978 0.0000 18900.0871 -196804.4174 165.0592 -215704.5045 -196741.9064 165.7205 -75.6788 -37.5551 530532.1064 -31.3088 -31.7384 PRESSURE: 66080 -129.01 -50.5821 135.882 -52.0674 -6.10459 115.576 -54.4577 126.493 -327.123 GPRESSURE: 66080 -117.504 -97.1688 147.683 -33.983 59.0935 87.9587 -44.7752 26.2365 -291.508 PRESSAVG: 66080 43.4329 74.2363 138.104 31.9843 152.342 119.338 -18.0152 155.404 -187.34 GPRESSAVG: 66080 46.9215 69.4218 135.25 32.1096 148.689 118.793 -20.3321 142.989 -185.77 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66080 CPU: 198.525, 0.00291255/step Wall: 198.525, 0.00291255/step, 0.000420702 hours remaining, 207.863281 MB of memory in use. ENERGY: 66080 491.1261 1453.7234 1846.9506 71.5428 -247184.7172 27553.9926 92.3488 0.0000 18930.4379 -196744.5950 165.3242 -215675.0328 -196684.6113 165.3182 -154.0790 -116.6397 531199.3913 2.8119 3.2802 PRESSURE: 66120 43.8983 -29.1348 115.445 29.4239 185.752 -25.5365 -34.0952 -30.1393 -166.54 GPRESSURE: 66120 118.444 -65.3776 80.5075 52.9594 174.167 14.4719 -30.5129 -48.3045 -114.976 PRESSAVG: 66120 14.747 -31.31 194.123 -5.78687 96.6993 15.3348 8.18559 7.78887 -153.124 GPRESSAVG: 66120 12.9524 -33.1006 199.52 -3.47504 99.8044 16.6361 7.00831 12.6232 -154.231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66120 CPU: 198.641, 0.00290754/step Wall: 198.641, 0.00290754/step, 0.000387672 hours remaining, 207.863281 MB of memory in use. ENERGY: 66120 511.7624 1452.7096 1860.7640 74.1492 -247481.3106 27768.8083 93.5170 0.0000 18948.1482 -196771.4520 165.4789 -215719.6001 -196716.8278 165.5713 21.0370 59.2118 530255.8184 -13.8924 -13.8246 PRESSURE: 66160 -299.771 -143.994 -45.3742 -102.711 -105.898 30.9587 -75.7324 14.2481 -268.069 GPRESSURE: 66160 -236.099 -98.2403 -100.343 -167.37 -82.8132 26.1954 91.3442 8.19538 -229.231 PRESSAVG: 66160 -51.3913 -111.847 59.4454 -54.4311 139.44 -7.12986 -32.0028 -15.6838 -107.951 GPRESSAVG: 66160 -46.31 -111.276 49.0881 -61.3342 133.927 -14.7626 -27.8751 -7.87536 -107.188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66160 CPU: 198.758, 0.00292242/step Wall: 198.758, 0.00292242/step, 0.000357184 hours remaining, 207.863281 MB of memory in use. ENERGY: 66160 505.1488 1452.8877 1844.3248 73.8937 -247144.3766 27425.8604 94.6095 0.0000 18959.4565 -196788.1952 165.5776 -215747.6517 -196726.4619 165.4767 -224.5795 -182.7144 530405.7754 -6.6339 -6.5235 PRESSURE: 66200 -99.0509 -93.5817 23.8908 -101.218 137.954 -90.7907 70.8981 -127.057 -5.02824 GPRESSURE: 66200 -60.6193 -79.5098 -20.3695 -132.799 180.019 -46.7505 75.3023 -148.546 26.3807 PRESSAVG: 66200 21.3375 -70.1188 -65.8875 -53.6244 61.5229 -24.4299 -37.8124 -51.2869 -11.6382 GPRESSAVG: 66200 15.345 -64.4446 -72.7141 -55.2968 68.0587 -20.0873 -31.6108 -53.6078 -12.7595 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66200 CPU: 198.873, 0.00288817/step Wall: 198.873, 0.00288817/step, 0.000320908 hours remaining, 207.863281 MB of memory in use. ENERGY: 66200 490.1848 1437.0535 1863.8567 74.5763 -247381.7952 27667.0905 90.2237 0.0000 19038.8019 -196720.0076 166.2706 -215758.8095 -196661.6173 166.0775 11.2916 48.5933 530012.2335 23.7407 23.5481 PRESSURE: 66240 -41.0347 21.2756 -74.3181 -13.9905 -65.0371 -77.2635 -47.9154 -71.5362 -114.625 GPRESSURE: 66240 -1.26153 53.3267 -107.188 -8.12105 -11.2398 -161.406 -26.8032 -32.5906 -96.6809 PRESSAVG: 66240 23.1658 -7.35204 4.33011 -34.6641 31.8819 -3.81217 38.8193 -22.213 -42.2461 GPRESSAVG: 66240 26.8219 -5.37218 16.6786 -32.8935 29.4558 -9.45507 27.5542 -27.3183 -42.9818 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66240 CPU: 198.989, 0.0028842/step Wall: 198.989, 0.0028842/step, 0.00028842 hours remaining, 207.863281 MB of memory in use. ENERGY: 66240 507.1913 1463.0402 1847.2215 79.7967 -247219.3643 27599.3344 97.7381 0.0000 18933.4642 -196691.5779 165.3507 -215625.0421 -196631.4734 165.6050 -73.5655 -36.3941 530473.8625 4.2672 4.4320 PRESSURE: 66280 -79.9761 24.0134 104.714 20.2986 -31.3353 -215.842 100.525 -126.022 -225.763 GPRESSURE: 66280 -111.34 -17.8658 51.3157 29.3713 21.7282 -264.54 125.115 -54.0884 -128.378 PRESSAVG: 66280 20.0478 -64.5974 -35.9336 -80.6667 7.75643 -169.609 -41.3987 -125.851 -123.055 GPRESSAVG: 66280 12.9941 -67.1982 -37.5077 -76.8443 11.6586 -164.99 -31.7773 -121.726 -119.276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66280 CPU: 199.105, 0.00289893/step Wall: 199.105, 0.00289893/step, 0.000257682 hours remaining, 207.863281 MB of memory in use. ENERGY: 66280 491.9752 1458.7874 1846.8908 74.7149 -247218.4764 27589.8604 100.8058 0.0000 18939.4217 -196716.0202 165.4027 -215655.4419 -196654.4488 165.5772 -112.3580 -72.6632 530390.7332 -31.7504 -31.5411 PRESSURE: 66320 3.38369 -121.988 12.3605 -97.989 -188.41 -126.501 -50.9177 -7.53583 -220.313 GPRESSURE: 66320 72.8983 -69.5576 84.6374 -108.846 -201.102 -168.174 -5.80635 24.6225 -171.485 PRESSAVG: 66320 20.5669 -51.2076 22.2028 -40.8364 6.97248 -60.7304 -5.69175 52.1118 -16.0909 GPRESSAVG: 66320 25.8035 -55.211 21.0195 -34.9716 3.47231 -65.6991 -6.45931 58.8048 -17.3427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66320 CPU: 199.22, 0.00288691/step Wall: 199.22, 0.00288691/step, 0.000224537 hours remaining, 207.863281 MB of memory in use. ENERGY: 66320 501.5996 1467.0018 1864.4092 76.7270 -247117.4792 27453.1418 100.9311 0.0000 18962.4780 -196691.1906 165.6040 -215653.6686 -196627.9079 165.3678 -135.1132 -99.8960 530328.3828 3.8162 3.9777 PRESSURE: 66360 168.576 -127.132 153.955 -116.347 270.928 48.8002 52.8948 78.0796 38.1632 GPRESSURE: 66360 187.286 -170.686 205.232 -53.7216 337.41 64.8079 7.7094 100.594 70.2863 PRESSAVG: 66360 60.1461 -70.3271 141.992 -49.2266 4.08309 -73.1641 55.8701 12.2881 -63.6408 GPRESSAVG: 66360 60.4712 -70.1972 154.583 -51.9987 3.24704 -68.5436 51.403 10.3738 -63.0485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66360 CPU: 199.337, 0.00291528/step Wall: 199.337, 0.00291528/step, 0.000194352 hours remaining, 207.863281 MB of memory in use. ENERGY: 66360 472.9922 1443.2131 1849.0928 76.3070 -247465.1061 27867.2247 99.0861 0.0000 18984.6663 -196672.5240 165.7978 -215657.1903 -196608.6336 165.6949 159.2222 198.3276 529830.3519 0.1961 0.2232 PRESSURE: 66400 -45.5736 -31.3547 131.217 -52.0716 306.345 104.006 72.4476 86.6672 154.256 GPRESSURE: 66400 20.3377 20.8636 168.827 -108.383 330.358 124.829 29.5653 65.4856 175.187 PRESSAVG: 66400 -13.8953 -29.509 157.842 -40.0628 60.3588 59.1956 71.4312 51.8722 -85.0227 GPRESSAVG: 66400 -13.3464 -24.7712 150.497 -46.9043 60.7442 58.8691 72.2654 51.1577 -87.1624 TIMING: 66400 CPU: 199.453, 0.00289641/step Wall: 199.453, 0.00289641/step, 0.000160911 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66400 503.4148 1468.7516 1857.3433 73.4715 -247673.4424 27965.7804 92.6400 0.0000 19039.0074 -196673.0334 166.2724 -215712.0409 -196610.7746 165.7439 138.3422 175.2943 529758.9566 -12.8531 -13.2549 PRESSURE: 66440 97.264 135.488 35.4902 75.7736 -133.899 83.4862 1.66684 30.2286 -131.883 GPRESSURE: 66440 150.743 86.723 95.763 64.4744 -86.5072 116.97 4.86386 -28.5376 -126.773 PRESSAVG: 66440 68.1824 -32.1655 36.9081 -68.2371 93.9529 11.3534 -0.070064 -23.1899 -13.2853 GPRESSAVG: 66440 67.1179 -33.3647 36.6232 -67.9632 92.0687 13.3675 -0.81178 -23.1231 -10.0059 TIMING: 66440 CPU: 199.569, 0.00290097/step Wall: 199.569, 0.00290097/step, 0.000128932 hours remaining, 207.863281 MB of memory in use. ENERGY: 66440 498.5446 1446.4327 1861.4688 73.2465 -247267.0674 27635.3072 94.2638 0.0000 19012.8705 -196644.9332 166.0441 -215657.8037 -196584.7727 165.7800 -56.1727 -20.8457 529802.4606 49.6167 49.7269 PRESSURE: 66480 122.627 -180.233 100.809 -240.941 -3.39458 -1.36808 126.227 -14.1374 -40.6186 GPRESSURE: 66480 137.553 -179.023 119.773 -201.803 33.0061 -8.23519 79.7149 12.2886 23.7489 PRESSAVG: 66480 67.8441 -26.0455 93.7591 -88.4113 35.5099 17.1451 90.006 -28.5387 -97.8365 GPRESSAVG: 66480 62.3737 -24.043 94.4615 -80.6605 40.1553 19.2291 88.0392 -32.4779 -96.9061 TIMING: 66480 CPU: 199.685, 0.00290301/step Wall: 199.685, 0.00290301/step, 9.67671e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 66480 494.4806 1480.6662 1853.8437 72.6781 -247279.2842 27731.3361 92.7144 0.0000 18965.7360 -196587.8291 165.6325 -215553.5651 -196526.3509 165.5304 26.2047 64.7692 529789.6312 1.8392 1.8743 PRESSURE: 66520 -138.355 23.4141 24.8752 -43.0181 -14.7832 -125.072 44.6998 -111.003 -321.178 GPRESSURE: 66520 -116.43 -16.5564 33.388 -45.758 -40.9106 -177.082 73.6832 2.50571 -206.238 PRESSAVG: 66520 68.7335 -14.5139 126.722 -82.5718 25.8617 -19.1749 149.628 -11.1643 -98.8083 GPRESSAVG: 66520 71.8795 -24.2403 120.733 -83.278 23.0206 -20.1021 159.094 -5.93318 -97.6697 TIMING: 66520 CPU: 199.801, 0.00289609/step Wall: 199.801, 0.00289609/step, 6.43575e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 66520 498.1421 1447.4632 1845.4783 73.4584 -247238.8781 27537.5482 96.3308 0.0000 19109.2658 -196631.1913 166.8860 -215740.4571 -196569.0413 166.1074 -158.1053 -121.1927 530283.3962 -1.4044 -0.9232 PRESSURE: 66560 -25.4528 -40.6956 -68.5713 -83.9151 -1.62817 38.5502 24.2135 74.4441 -188.909 GPRESSURE: 66560 21.5388 78.2364 -112.584 -102.652 23.3777 -38.7413 67.0084 60.2407 -152.548 PRESSAVG: 66560 110.627 15.4361 -13.0523 -35.5325 26.2976 -84.7683 40.773 -54.9487 -97.3806 GPRESSAVG: 66560 112.782 23.7987 -11.7054 -40.7712 29.2527 -78.7714 32.4221 -57.5421 -101.085 TIMING: 66560 CPU: 199.917, 0.0029037/step Wall: 199.917, 0.0029037/step, 3.22634e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 66560 475.2029 1427.8332 1867.1614 76.0350 -247399.3411 27829.8268 102.0261 0.0000 19005.9651 -196615.2906 165.9838 -215621.2557 -196549.6287 166.0030 -71.9968 -35.8771 530283.2062 13.1812 13.6499 PRESSURE: 66600 -165.688 33.0596 70.3033 20.1985 8.23798 101.583 152.346 98.2141 -299.071 GPRESSURE: 66600 -131.751 -16.5957 49.1799 10.1865 16.8333 91.9063 145.064 122.895 -226.725 PRESSAVG: 66600 -21.6625 24.2958 24.8797 -3.9636 78.7403 66.0585 114.539 88.8248 -62.216 GPRESSAVG: 66600 -24.7407 24.7229 18.8609 -9.89524 76.067 65.7403 120.106 87.9912 -57.0149 TIMING: 66600 CPU: 200.032, 0.00287274/step Wall: 200.032, 0.00287274/step, 0 hours remaining, 207.863281 MB of memory in use. ENERGY: 66600 480.0247 1481.5329 1847.9202 72.5623 -247017.0433 27435.2096 95.9018 0.0000 19012.0359 -196591.8560 166.0368 -215603.8918 -196532.2271 165.6046 -152.1737 -113.8810 530902.7365 -1.7127 -1.8962 TCL: Setting parameter langevintemp to 170 TCL: Setting parameter langevinpistontemp to 170 TCL: Running for 600 steps PRESSURE: 66600 -166.387 32.1405 70.6426 19.2796 11.3701 102.031 152.686 98.662 -300.481 GPRESSURE: 66600 -131.846 -16.4734 49.33 10.3091 16.5264 92.1194 145.214 123.108 -226.578 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 66600 480.0247 1481.5329 1847.9202 72.5623 -247017.0426 27435.2096 95.9018 0.0000 19011.4655 -196592.4257 166.0319 -215603.8912 -196532.1144 166.0319 -151.8328 -113.9661 530902.7365 -151.8328 -113.9661 PRESSURE: 66640 208.874 -64.5819 -95.8268 -33.2041 278.934 80.9621 6.17839 -27.6581 -82.2509 GPRESSURE: 66640 244.158 49.7605 -82.508 -39.3856 330.316 78.8317 49.8972 5.60966 -72.9406 PRESSAVG: 66640 26.5089 -9.94388 -108.046 -2.79496 86.3806 26.5698 -21.0133 -37.7805 -80.794 GPRESSAVG: 66640 30.0505 -11.4761 -104.867 3.74799 87.7455 21.2488 -23.5856 -35.7327 -85.0552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66640 CPU: 200.155, 0.00292488/step Wall: 200.155, 0.00292488/step, 0.000454982 hours remaining, 207.863281 MB of memory in use. ENERGY: 66640 474.5882 1421.4909 1864.9701 67.5443 -247443.9842 27889.0298 86.4082 0.0000 19016.3514 -196623.6013 166.0745 -215639.9527 -196563.9051 165.2911 135.1858 167.1778 530244.4716 10.6985 10.9136 PRESSURE: 66680 -136.996 -30.8692 150.008 23.7025 153.065 8.75917 206.185 -39.7505 -21.9522 GPRESSURE: 66680 -106.194 -65.5281 158.021 12.9978 163.848 2.32622 262.974 -24.7282 46.734 PRESSAVG: 66680 -17.8331 -82.2308 -2.91 -38.6917 124.366 103.769 82.3553 32.4422 -97.2745 GPRESSAVG: 66680 -14.8197 -82.1984 7.16839 -41.236 120.841 99.1383 73.1186 36.2008 -96.0434 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66680 CPU: 200.272, 0.00291085/step Wall: 200.272, 0.00291084/step, 0.000420455 hours remaining, 207.863281 MB of memory in use. ENERGY: 66680 506.5651 1442.5262 1853.5248 70.3197 -247331.5666 27732.9397 89.8789 0.0000 19029.5454 -196606.2669 166.1898 -215635.8123 -196542.5795 165.3300 -1.9609 34.7959 530433.7603 3.0862 3.3261 PRESSURE: 66720 -28.9681 -113.757 86.3677 -30.9519 87.8076 16.1667 84.6358 -79.2678 -148.008 GPRESSURE: 66720 -9.06504 -67.2019 96.979 -23.3531 177.098 38.6266 112.703 -47.3744 -143.833 PRESSAVG: 66720 21.913 -158.663 47.3702 -90.701 126.034 121.131 82.5114 44.3971 -67.1165 GPRESSAVG: 66720 21.8773 -154.943 43.2001 -92.7127 123.733 129.382 86.3234 37.0985 -64.3274 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66720 CPU: 200.387, 0.00287064/step Wall: 200.387, 0.00287064/step, 0.000382752 hours remaining, 207.863281 MB of memory in use. ENERGY: 66720 470.5385 1463.9202 1835.4116 76.7201 -247314.6818 27681.6208 93.1872 0.0000 19058.8066 -196634.4767 166.4453 -215693.2833 -196573.8592 165.8189 -29.7226 8.0668 530574.4102 26.9436 27.0944 PRESSURE: 66760 -106.322 -75.1911 126.181 -13.2353 -2.25082 177.629 40.3026 19.6836 -164.026 GPRESSURE: 66760 -27.5018 -55.5298 41.4804 -54.8183 -4.20571 183.569 59.0848 17.6238 -130.896 PRESSAVG: 66760 24.8548 -116.182 172.553 -42.0182 41.5252 65.631 133.83 -52.4419 -163.9 GPRESSAVG: 66760 20.1815 -117.325 166.776 -44.2225 47.9612 68.961 139.65 -51.7462 -164.66 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66760 CPU: 200.503, 0.00289754/step Wall: 200.503, 0.00289754/step, 0.000354144 hours remaining, 207.863281 MB of memory in use. ENERGY: 66760 497.9327 1472.0982 1855.9899 74.5881 -247240.5010 27651.3018 97.9105 0.0000 19010.4882 -196580.1916 166.0233 -215590.6798 -196520.7347 165.6466 -90.8663 -54.2010 530081.5798 -32.5066 -32.1725 PRESSURE: 66800 -84.8528 -20.1074 203.246 22.0322 -239.507 144.367 162.514 -46.3467 -400.581 GPRESSURE: 66800 -94.9206 17.2342 220.781 49.665 -172.916 111.256 154.333 -61.7252 -340.194 PRESSAVG: 66800 52.6087 -62.8341 176.776 -10.6506 21.7028 131.38 94.1534 -46.0227 -24.8323 GPRESSAVG: 66800 49.8899 -63.9458 182.23 -7.95782 20.757 122.602 87.959 -44.7765 -21.3623 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66800 CPU: 200.619, 0.0029041/step Wall: 200.619, 0.0029041/step, 0.000322678 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66800 470.1538 1471.2597 1852.2883 80.2784 -246745.3169 27256.0023 95.8363 0.0000 18988.4102 -196531.0880 165.8305 -215519.4981 -196471.1006 166.1502 -241.6470 -202.6769 531012.3394 16.4931 16.4282 PRESSURE: 66840 -5.81533 32.0309 -41.4817 31.8 60.6965 66.9396 -22.4008 -15.2704 67.8916 GPRESSURE: 66840 48.0082 80.0423 -8.42986 -26.0535 126.663 111.484 -79.8617 -100.768 58.3024 PRESSAVG: 66840 60.7202 -22.8434 -1.81192 0.730487 -1.55016 136.353 -4.4845 -10.1053 -31.4592 GPRESSAVG: 66840 66.6306 -20.9338 -5.39782 -1.73935 -1.91017 137.514 1.52743 -15.8195 -36.7667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66840 CPU: 200.735, 0.00290387/step Wall: 200.735, 0.00290387/step, 0.000290387 hours remaining, 207.863281 MB of memory in use. ENERGY: 66840 509.9376 1404.9955 1867.0806 68.0474 -247416.8335 27861.0646 91.2144 0.0000 19104.3220 -196510.1713 166.8428 -215614.4933 -196453.5312 166.2653 40.9243 77.6579 529958.4386 9.2369 9.3179 PRESSURE: 66880 135.077 -26.4908 -80.7328 9.93061 -56.0904 12.1921 -43.2393 26.0778 -44.6384 GPRESSURE: 66880 184.385 -52.4016 -49.9413 71.7929 -33.4952 -39.2443 -40.085 -59.0684 -2.33032 PRESSAVG: 66880 7.1715 29.4178 43.8169 46.5679 -33.6646 10.4447 66.27 -17.6288 -27.6152 GPRESSAVG: 66880 9.62325 26.851 55.7299 48.6278 -33.3477 5.05218 62.9894 -11.6718 -31.0673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66880 CPU: 200.851, 0.00290791/step Wall: 200.851, 0.00290791/step, 0.000258481 hours remaining, 207.863281 MB of memory in use. ENERGY: 66880 491.5000 1457.5244 1863.3485 70.5046 -247311.0985 27749.6859 88.1559 0.0000 19131.1035 -196459.2757 167.0767 -215590.3791 -196398.9158 166.7218 11.4495 49.5200 530598.9654 -18.0361 -18.2639 PRESSURE: 66920 41.1924 1.31505 -35.096 9.5585 -80.0439 -121.617 20.4565 -33.4458 -255.483 GPRESSURE: 66920 71.6057 45.0538 -141.022 48.8459 -66.0306 -129.193 71.6941 -63.0485 -187.285 PRESSAVG: 66920 192.715 -23.1766 -49.0803 -4.89899 -75.4128 -40.0657 3.33595 13.3733 -48.8547 GPRESSAVG: 66920 189.829 -32.8069 -56.4574 0.609605 -76.0442 -33.2129 5.94937 11.8986 -45.2746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66920 CPU: 200.967, 0.00288938/step Wall: 200.967, 0.00288938/step, 0.00022473 hours remaining, 207.863281 MB of memory in use. ENERGY: 66920 509.0443 1445.4052 1854.8178 71.9178 -247119.4760 27627.1050 89.6707 0.0000 19006.8948 -196514.6204 165.9919 -215521.5152 -196457.0911 166.5503 -98.1116 -60.5701 530811.6371 22.8157 22.8366 PRESSURE: 66960 45.3271 -35.4614 64.9061 -31.2859 36.3265 -65.6605 87.7354 69.1622 -142.618 GPRESSURE: 66960 75.1056 -0.570361 35.5372 -48.1638 70.4332 -65.0346 105.52 82.8968 -92.7167 PRESSAVG: 66960 73.859 -81.0514 9.97723 -66.8998 63.0189 -46.5851 56.0989 64.8737 -179.453 GPRESSAVG: 66960 74.6457 -67.0605 16.4333 -63.1713 66.3521 -53.1656 57.7428 71.8895 -184.011 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66960 CPU: 201.083, 0.00291184/step Wall: 201.083, 0.00291184/step, 0.000194123 hours remaining, 207.863281 MB of memory in use. ENERGY: 66960 469.6271 1463.2260 1829.8760 77.4048 -247203.0015 27794.7685 94.7210 0.0000 18988.5469 -196484.8312 165.8317 -215473.3781 -196427.6046 166.4271 -20.3216 17.6074 530894.9986 -14.1915 -14.3376 PRESSURE: 67000 -186.648 108.104 72.7872 88.3252 49.4326 -15.4569 16.1803 6.34084 -401.748 GPRESSURE: 67000 -175.779 143.079 24.702 88.7555 78.2823 -88.9756 74.8056 59.7903 -331.397 PRESSAVG: 67000 113.027 22.2458 85.382 7.74008 60.8361 -115.881 62.0642 -30.7708 -80.4245 GPRESSAVG: 67000 115.45 18.2147 73.6627 -0.648443 53.2666 -107.335 62.1908 -37.5459 -74.9752 TIMING: 67000 CPU: 201.2, 0.00292251/step Wall: 201.2, 0.00292251/step, 0.000162362 hours remaining, 207.863281 MB of memory in use. ENERGY: 67000 464.0439 1472.8380 1828.7031 84.2282 -246922.3168 27446.4880 91.3249 0.0000 19067.8339 -196466.8568 166.5241 -215534.6907 -196411.1253 166.3683 -179.6546 -142.9647 530857.5291 31.1461 31.2471 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 -317.46 -16.9678 5.76748 -43.7107 -4.46394 -2.78649 -120.175 -90.4291 -120.652 GPRESSURE: 67040 -279.489 -68.1918 11.9174 -16.6613 50.1296 1.52994 -118.623 -91.6445 -108.569 PRESSAVG: 67040 -8.24342 12.6556 116.421 -20.8897 135.014 -5.11423 25.2057 -51.6271 -135.614 GPRESSAVG: 67040 -11.9471 24.3991 126.127 -23.1905 139.272 -5.23893 25.6911 -48.2008 -136.282 TIMING: 67040 CPU: 201.414, 0.00535151/step Wall: 201.414, 0.00535151/step, 0.000237845 hours remaining, 207.863281 MB of memory in use. ENERGY: 67040 511.2380 1474.5502 1843.6561 80.8736 -247033.4723 27578.0428 102.4135 0.0000 19020.5511 -196422.1469 166.1112 -215442.6980 -196365.1547 166.1980 -147.5253 -112.6425 530613.3122 -2.9479 -2.9859 PRESSURE: 67080 -193.314 -55.7583 61.4126 -52.0902 -44.5571 -70.6928 -44.5577 -123.796 -10.8324 GPRESSURE: 67080 -105.02 -67.9439 35.7768 6.60305 -45.14 28.2601 -78.2462 -172.492 23.1488 PRESSAVG: 67080 -23.9528 92.612 107.029 86.4999 122.979 59.7879 -29.2274 -15.2872 -114.697 GPRESSAVG: 67080 -23.6751 81.3166 103.978 96.0808 121.597 53.6238 -35.8823 -14.824 -114.563 TIMING: 67080 CPU: 201.53, 0.00288736/step Wall: 201.53, 0.00288736/step, 9.62453e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 67080 491.2816 1439.0600 1836.8254 81.3299 -247101.7380 27605.6661 98.2736 0.0000 19121.3721 -196427.9293 166.9917 -215549.3013 -196368.0960 166.3830 -82.9012 -42.3372 530798.6111 -5.2237 -5.5470 PRESSURE: 67120 169.848 -43.6295 -135.232 -12.7712 89.0627 62.2534 -155.2 22.9805 182.778 GPRESSURE: 67120 190.685 -80.9133 -127.072 -12.0552 133.245 128.835 -158.548 -35.9293 230.141 PRESSAVG: 67120 -114.627 0.61706 17.609 14.9961 81.4131 44.8672 -42.7394 3.82433 -20.3025 GPRESSAVG: 67120 -110.538 2.76979 18.8102 7.32609 79.1547 46.052 -41.1958 -0.55846 -22.0633 TIMING: 67120 CPU: 201.645, 0.00289151/step Wall: 201.645, 0.00289151/step, 6.42557e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 67120 483.7226 1464.3978 1860.3693 70.2889 -247193.0079 27724.1276 90.2972 0.0000 19083.6408 -196416.1638 166.6622 -215499.8045 -196359.1827 166.6105 147.2297 184.6902 530229.1108 -17.8389 -17.8155 PRESSURE: 67160 7.18477 -61.5818 -60.4733 -47.3229 -67.7672 -77.6515 42.5493 -63.4948 -148.341 GPRESSURE: 67160 2.2838 -51.0115 -155.998 11.461 -17.3571 -98.2523 106.384 11.4827 -81.8373 PRESSAVG: 67160 59.7998 -34.9577 -49.5379 -10.9043 -78.3727 5.21938 -11.852 -0.671455 56.9622 GPRESSAVG: 67160 58.8312 -39.6357 -55.3892 -0.301126 -81.6489 4.66597 -13.9623 3.81139 61.933 TIMING: 67160 CPU: 201.762, 0.00292775/step Wall: 201.762, 0.00292775/step, 3.25306e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 67160 519.8838 1443.2064 1847.3940 82.7669 -246882.2556 27466.4473 95.0402 0.0000 19056.1694 -196371.3477 166.4223 -215427.5170 -196314.8109 166.4607 -69.6413 -32.3035 530187.7619 12.7964 13.0384 PRESSURE: 67200 0.214281 -78.799 -164.024 -82.0261 -154.453 -60.127 15.1484 28.0147 10.9604 GPRESSURE: 67200 35.7111 -37.2178 -169.653 -111.098 -117.063 -19.8095 -12.1592 -68.4998 49.3906 PRESSAVG: 67200 -47.9501 -47.9491 -124.612 -40.1986 87.7062 -59.9315 35.8116 -11.425 -8.33896 GPRESSAVG: 67200 -51.6856 -49.9913 -117.217 -37.0129 94.1787 -59.9811 34.686 -20.1557 -11.084 TIMING: 67200 CPU: 201.879, 0.0029212/step Wall: 201.879, 0.0029212/step, 0 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 67200 511.8858 1468.3213 1845.5824 77.6033 -246980.4679 27553.3266 93.2841 0.0000 19075.1971 -196355.2673 166.5884 -215430.4644 -196297.1218 166.3015 -47.7594 -10.6539 530222.8469 10.4724 10.4697 TCL: Setting parameter langevintemp to 171 TCL: Setting parameter langevinpistontemp to 171 TCL: Running for 600 steps PRESSURE: 67200 -2.584 -79.9988 -162.547 -83.2259 -157.06 -60.8331 16.6258 27.3085 11.7855 GPRESSURE: 67200 35.867 -36.7554 -169.196 -110.635 -117.384 -19.8076 -11.7019 -68.4981 49.2188 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 511.8858 1468.3213 1845.5824 77.6033 -246980.4685 27553.3266 93.2841 0.0000 19074.6152 -196355.8499 166.5834 -215430.4651 -196296.6352 166.5834 -49.2860 -10.7660 530222.8469 -49.2860 -10.7660 PRESSURE: 67240 -251.871 -6.47956 -48.7844 -25.5239 -132.344 -137.561 88.2622 -62.4091 -235.684 GPRESSURE: 67240 -196.876 30.9542 -22.2695 -28.1035 -78.5551 -147.487 38.6391 6.9239 -220.721 PRESSAVG: 67240 -2.46091 -30.8192 -128.627 -39.0129 -25.8557 -100.878 34.6616 -19.3344 5.31509 GPRESSAVG: 67240 -1.23114 -23.4762 -134.438 -43.8175 -23.8722 -93.1692 32.5163 -15.9412 2.36859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67240 CPU: 202.003, 0.00291415/step Wall: 202.003, 0.00291415/step, 0.000453312 hours remaining, 207.863281 MB of memory in use. ENERGY: 67240 496.7331 1437.2034 1857.4642 77.4884 -246632.8982 27245.8299 93.7403 0.0000 19109.6601 -196314.7789 166.8894 -215424.4389 -196250.3396 166.6537 -206.6333 -165.3840 530568.3282 -7.6672 -7.5783 PRESSURE: 67280 -59.2286 -55.5631 -102.525 -64.2843 13.3668 20.1287 -13.7392 91.9496 -264.687 GPRESSURE: 67280 -22.5012 21.0602 -74.1858 -56.2002 58.913 -23.8679 -23.0008 131.293 -232.246 PRESSAVG: 67280 74.0189 -21.2809 -11.5632 -43.6776 -39.1483 -63.9575 97.6229 15.6871 -30.7598 GPRESSAVG: 67280 79.4343 -20.0313 -10.3457 -48.5924 -44.4979 -68.5249 100.21 14.4008 -30.8108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67280 CPU: 202.12, 0.002934/step Wall: 202.12, 0.002934/step, 0.0004238 hours remaining, 207.863281 MB of memory in use. ENERGY: 67280 511.6748 1458.2397 1857.5230 81.5673 -247256.8138 27687.2179 91.0918 0.0000 19218.5570 -196350.9425 167.8404 -215569.4995 -196287.9388 167.0756 -103.5162 -65.2782 530117.7111 1.3703 1.3752 PRESSURE: 67320 -4.25115 -46.3172 13.0192 26.0996 -246.318 -17.1284 55.3055 20.8429 -154.914 GPRESSURE: 67320 17.3663 -39.7754 -35.9309 -9.49164 -215.912 49.9944 47.0533 -12.0054 -99.3463 PRESSAVG: 67320 -2.98959 54.7632 -67.722 83.2906 -3.82373 14.3398 10.5715 81.0404 -6.69662 GPRESSAVG: 67320 -10.8036 55.0388 -64.929 76.6253 0.171699 17.7805 11.9139 81.4252 -3.11315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67320 CPU: 202.235, 0.00288888/step Wall: 202.235, 0.00288888/step, 0.000385184 hours remaining, 207.863281 MB of memory in use. ENERGY: 67320 488.1761 1477.1147 1854.7987 76.8431 -246941.4231 27531.5910 89.8154 0.0000 19116.1528 -196306.9313 166.9461 -215423.0841 -196247.9258 166.7564 -135.1612 -99.2973 530415.1371 -4.5033 -4.5817 PRESSURE: 67360 271.458 -119.175 29.4641 -31.7443 -27.2488 -96.8171 -21.6322 -81.789 293.644 GPRESSURE: 67360 322.923 -89.8428 60.3976 -38.0176 -18.842 -143.452 23.6345 -95.5112 358.913 PRESSAVG: 67360 58.0509 -119.467 -19.4341 -29.1076 -113.338 -2.66468 -34.0553 11.6671 47.8875 GPRESSAVG: 67360 63.143 -132.896 -22.3632 -15.5351 -113.135 -9.74504 -26.8964 12.8592 42.0506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67360 CPU: 202.351, 0.00289257/step Wall: 202.351, 0.00289257/step, 0.000353537 hours remaining, 207.863281 MB of memory in use. ENERGY: 67360 484.1291 1479.3263 1847.3968 73.4868 -247309.1863 27827.0574 91.3502 0.0000 19181.6221 -196324.8175 167.5179 -215506.4396 -196261.8630 166.9771 179.2843 220.9978 529507.7603 -2.4664 -2.6471 PRESSURE: 67400 -66.7641 35.385 149.291 83.3267 9.33027 120.751 21.3925 86.2364 -196.079 GPRESSURE: 67400 -25.9317 97.5166 103.24 4.8997 23.8014 72.0785 53.1038 44.94 -138.656 PRESSAVG: 67400 123.994 15.1607 150.681 87.1101 -132.928 7.1349 53.7515 -3.21887 59.3565 GPRESSAVG: 67400 123.309 32.4321 147.786 69.347 -135.942 2.88628 52.2232 1.3561 62.3227 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67400 CPU: 202.468, 0.00292064/step Wall: 202.468, 0.00292064/step, 0.000324515 hours remaining, 207.863281 MB of memory in use. ENERGY: 67400 493.9416 1450.0162 1869.2064 73.3984 -246826.8057 27420.4282 94.5795 0.0000 19112.2136 -196313.0219 166.9117 -215425.2355 -196251.2954 167.0206 -84.5043 -46.9287 530608.1259 16.8075 16.5632 PRESSURE: 67440 -280.033 -52.4796 61.0461 -15.0593 -285.87 -47.4113 -23.448 -93.914 -130.913 GPRESSURE: 67440 -250.049 -29.8664 41.6215 29.4293 -234.753 -72.0089 19.5216 -96.6019 -87.7643 PRESSAVG: 67440 -40.702 51.039 80.4688 86.0355 -29.9339 67.8661 -27.6327 31.753 166.365 GPRESSAVG: 67440 -41.0552 47.0686 84.5577 93.0289 -28.8011 82.4914 -31.6625 25.792 165.309 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67440 CPU: 202.584, 0.00288782/step Wall: 202.584, 0.00288782/step, 0.000288782 hours remaining, 207.863281 MB of memory in use. ENERGY: 67440 491.5410 1472.1912 1848.9239 82.4931 -246736.3179 27361.3610 93.2272 0.0000 19082.7768 -196303.8036 166.6546 -215386.5804 -196245.3254 167.1004 -232.2719 -190.8552 530961.7358 31.9096 31.8175 PRESSURE: 67480 97.1265 29.7589 -120.211 29.6692 -155.162 104.481 -104.161 102.324 -166.235 GPRESSURE: 67480 140.085 -45.0032 -234.029 77.9244 -76.2853 161.856 -6.5889 30.5142 -162.694 PRESSAVG: 67480 -11.3555 -29.447 50.018 0.0198279 -37.0505 -0.191316 14.8944 -19.9824 -93.721 GPRESSAVG: 67480 -16.1095 -28.6848 46.3421 -2.39463 -36.5125 -5.60492 16.8089 -16.4707 -89.9709 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67480 CPU: 202.699, 0.00288475/step Wall: 202.699, 0.00288475/step, 0.000256422 hours remaining, 207.863281 MB of memory in use. ENERGY: 67480 483.7740 1488.6431 1826.2466 75.9515 -246983.1146 27561.5095 96.2083 0.0000 19179.5189 -196271.2626 167.4995 -215450.7815 -196206.1868 166.8538 -74.7568 -32.9648 530392.8478 -47.3757 -47.5309 PRESSURE: 67520 -143.992 54.629 41.6769 56.9494 -47.3133 -216.301 101.004 -176.178 -253.101 GPRESSURE: 67520 -108.226 34.3834 -5.78485 133.57 21.6585 -264.473 171.072 -208.017 -242.096 PRESSAVG: 67520 38.3896 17.9562 -77.0658 5.55321 38.9421 -96.6772 -39.3403 -87.2558 -37.4877 GPRESSAVG: 67520 43.6907 16.0232 -73.4542 7.86526 40.1095 -100.184 -38.244 -83.281 -44.4793 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67520 CPU: 202.815, 0.00289604/step Wall: 202.815, 0.00289604/step, 0.000225247 hours remaining, 207.863281 MB of memory in use. ENERGY: 67520 510.6477 1459.7956 1841.0351 70.4178 -246984.5696 27551.7696 93.5880 0.0000 19197.1166 -196260.1993 167.6532 -215457.3159 -196200.8010 167.1505 -148.1354 -109.5544 530509.0276 13.2813 13.1070 PRESSURE: 67560 -74.4578 22.4179 -112.074 82.0602 -163.424 41.5965 -83.5525 89.0846 -16.4402 GPRESSURE: 67560 -72.7047 -29.1538 -75.014 15.6968 -90.0048 83.8798 -52.3596 90.5002 19.0764 PRESSAVG: 67560 -20.3738 -67.999 -17.1622 -34.8239 102.329 -67.7513 30.2638 -21.1277 -85.8375 GPRESSAVG: 67560 -23.7843 -73.5139 -14.3736 -35.2908 104.232 -58.5724 26.7884 -23.8205 -84.3589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67560 CPU: 202.932, 0.00293974/step Wall: 202.932, 0.00293974/step, 0.000195983 hours remaining, 207.863281 MB of memory in use. ENERGY: 67560 489.5318 1462.3081 1874.8717 72.7388 -246963.0898 27458.9269 90.7214 0.0000 19222.4330 -196291.5581 167.8743 -215513.9911 -196235.3366 167.1468 -84.7740 -47.8777 530420.0866 -1.2939 -1.3037 PRESSURE: 67600 94.8865 -57.8415 -131.619 -8.75403 257.35 23.2506 -102.457 33.0551 258.424 GPRESSURE: 67600 138.341 1.2973 -88.7921 7.04125 283.112 74.5488 -140.344 -3.65528 292.988 PRESSAVG: 67600 69.5331 13.0485 -80.2313 65.6976 16.8029 -64.4622 -51.1458 -38.4093 -55.0086 GPRESSAVG: 67600 66.0815 13.2891 -82.7306 66.5436 12.3224 -61.5566 -52.8681 -38.2225 -48.016 TIMING: 67600 CPU: 203.049, 0.00292251/step Wall: 203.049, 0.00292251/step, 0.000162362 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 67600 478.9197 1466.0899 1866.7770 78.7315 -247220.0262 27826.4440 89.5723 0.0000 19109.5121 -196303.9796 166.8881 -215413.4917 -196240.8178 167.2270 203.5535 238.1468 529656.0303 10.4425 10.1293 PRESSURE: 67640 122.462 0.616226 163.552 47.274 -174.469 -169.041 118.595 -126.058 -308.554 GPRESSURE: 67640 126.185 23.5344 80.981 6.30062 -118.548 -195.436 184.398 -110.75 -236.72 PRESSAVG: 67640 21.7962 -86.0939 139.463 -30.6498 60.3514 -45.4228 135.931 -11.4766 -68.6621 GPRESSAVG: 67640 22.6138 -77.6172 143.972 -29.9874 62.5167 -60.3255 134.775 -5.24406 -70.9847 TIMING: 67640 CPU: 203.165, 0.00289239/step Wall: 203.165, 0.00289239/step, 0.00012855 hours remaining, 207.863281 MB of memory in use. ENERGY: 67640 495.3827 1486.7424 1877.7259 81.0756 -246897.1320 27433.4142 91.7844 0.0000 19155.4736 -196275.5331 167.2895 -215431.0067 -196212.5163 166.8828 -120.1871 -76.3610 530289.2788 4.4952 4.7152 PRESSURE: 67680 -37.6993 -152.583 2.02042 -138.363 27.4723 63.0894 -142.267 76.1608 -72.5014 GPRESSURE: 67680 11.7815 -129.638 32.3156 -184.807 61.7374 72.4124 -114.579 95.8259 -22.6093 PRESSAVG: 67680 -36.4868 -65.3211 86.6058 -38.7501 87.4278 -4.66655 -16.541 13.9444 -70.6186 GPRESSAVG: 67680 -34.2549 -81.2711 80.9223 -31.1542 87.7954 1.56887 -13.801 3.07564 -73.5447 TIMING: 67680 CPU: 203.281, 0.00289094/step Wall: 203.281, 0.00289094/step, 9.63648e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 67680 496.0017 1469.4024 1886.9809 77.6455 -246981.7046 27582.6073 85.6996 0.0000 19114.2391 -196269.1282 166.9294 -215383.3672 -196212.6087 166.7655 -27.5761 16.9698 530052.2892 -6.5592 -6.6681 PRESSURE: 67720 -154.052 61.5314 178.383 51.768 -114.356 -60.7526 -12.9772 -35.1406 -127.587 GPRESSURE: 67720 -172.124 2.48214 160.214 33.8164 -93.6585 -36.274 -29.2632 -5.60524 -17.1069 PRESSAVG: 67720 13.5489 18.4051 134.953 18.6604 55.5777 74.2532 -34.3157 89.9314 -136.618 GPRESSAVG: 67720 13.282 25.2247 134.087 18.9082 54.3278 75.6722 -35.3928 92.8544 -135.467 TIMING: 67720 CPU: 203.395, 0.00287232/step Wall: 203.395, 0.00287232/step, 6.38293e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 67720 498.7710 1463.7410 1864.0301 73.7799 -246818.7671 27475.8612 93.0793 0.0000 19140.2457 -196209.2589 167.1565 -215349.5046 -196148.7819 167.2639 -131.9984 -94.2966 530316.7203 -22.4972 -22.6192 PRESSURE: 67760 107.196 112.493 109.871 62.0084 -191.83 68.0072 -54.8438 72.5699 75.5991 GPRESSURE: 67760 138.384 51.1621 2.73056 95.2746 -177.372 61.4897 16.9154 32.4157 127.966 PRESSAVG: 67760 17.0129 52.9008 136.843 23.2089 -15.0016 -52.3015 -39.5977 -33.5022 54.681 GPRESSAVG: 67760 15.4966 59.0425 138.31 16.5349 -15.4287 -56.6022 -39.3716 -36.9486 56.8843 TIMING: 67760 CPU: 203.512, 0.00290707/step Wall: 203.512, 0.00290707/step, 3.23007e-05 hours remaining, 207.863281 MB of memory in use. ENERGY: 67760 511.6391 1494.9555 1849.6822 71.1229 -247000.1189 27615.2051 97.9956 0.0000 19171.3439 -196188.1746 167.4281 -215359.5185 -196128.0124 167.6109 -3.0116 29.6590 529981.3567 18.8975 18.9840 PRESSURE: 67800 98.9157 0.945987 15.3756 -35.1482 -122.981 13.2676 -41.505 58.0524 -123.933 GPRESSURE: 67800 114.668 -84.2313 63.8543 -3.83463 -80.8589 28.0625 7.03484 74.3981 -70.7754 PRESSAVG: 67800 25.0465 9.91361 200.427 -36.9032 -110.162 31.6467 82.3328 35.249 8.62942 GPRESSAVG: 67800 21.2127 0.927576 191.923 -37.1175 -105.914 35.5212 83.4697 40.5594 9.79685 TIMING: 67800 CPU: 203.626, 0.00286124/step Wall: 203.626, 0.00286124/step, 0 hours remaining, 207.863281 MB of memory in use. ENERGY: 67800 470.7346 1463.8551 1873.3265 82.0392 -246795.1595 27477.3737 85.8959 0.0000 19184.4787 -196157.4558 167.5428 -215341.9345 -196097.4535 167.7865 -49.3327 -12.3219 530146.3216 -25.4954 -24.9681 TCL: Setting parameter langevintemp to 172 TCL: Setting parameter langevinpistontemp to 172 TCL: Running for 600 steps PRESSURE: 67800 100.19 2.13085 14.5672 -33.9635 -127.214 13.6386 -42.3134 58.4234 -127.007 GPRESSURE: 67800 114.671 -84.2084 64.0105 -3.8119 -80.5666 28.1692 7.19101 74.505 -70.855 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 67800 470.7346 1463.8551 1873.3265 82.0392 -246795.1597 27477.3737 85.8959 0.0000 19183.9000 -196158.0348 167.5378 -215341.9347 -196098.3397 167.5378 -51.3435 -12.2500 530146.3216 -51.3435 -12.2500 PRESSURE: 67840 27.1713 -111.514 30.6762 -119.241 -232.874 -98.3448 86.6917 -50.252 138.572 GPRESSURE: 67840 67.5278 -65.6223 21.6071 -125.748 -185.891 -90.0608 98.723 -41.8225 162.651 PRESSAVG: 67840 101.09 -134.244 -7.42919 -156.104 -117.768 -51.8649 1.4866 15.7842 84.9032 GPRESSAVG: 67840 106.155 -138.538 4.38278 -154.042 -121.03 -57.4797 -8.12832 20.1763 81.6385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67840 CPU: 203.75, 0.00292769/step Wall: 203.75, 0.00292769/step, 0.000455418 hours remaining, 207.863281 MB of memory in use. ENERGY: 67840 514.1117 1496.0943 1852.3299 78.5254 -246882.4136 27525.7257 87.9743 0.0000 19241.2533 -196086.3990 168.0387 -215327.6522 -196024.7038 167.7908 -22.3768 14.7623 529807.2941 22.7416 22.2545 PRESSURE: 67880 143.287 14.1041 1.40572 35.6964 147.949 -6.55837 86.0819 8.33243 -415.671 GPRESSURE: 67880 165.711 -18.693 -58.1752 32.2084 171.26 22.8368 94.7358 19.0585 -347.178 PRESSAVG: 67880 111.07 95.0645 -58.4364 99.4115 -48.07 28.8246 31.2683 48.4585 -113.26 GPRESSAVG: 67880 108.8 111.858 -64.8409 93.2385 -51.3408 25.0654 39.9209 49.1759 -107.889 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67880 CPU: 203.867, 0.00291969/step Wall: 203.867, 0.00291969/step, 0.000421733 hours remaining, 207.863281 MB of memory in use. ENERGY: 67880 486.2786 1419.1495 1851.5385 78.6316 -246626.2690 27445.1192 92.0552 0.0000 19246.3442 -196007.1522 168.0831 -215253.4964 -195949.5285 167.9358 -41.4781 -3.4023 530182.1308 -16.7531 -16.8099 PRESSURE: 67920 -34.8641 -132.48 -14.5484 -90.8109 -123.867 -90.3545 8.47776 -71.8623 111.827 GPRESSURE: 67920 -7.14624 -103.121 -99.3801 -87.4996 -87.5692 -74.4262 59.0017 -3.85112 139.544 PRESSAVG: 67920 -74.5355 -115.292 -50.461 -78.4249 -33.6344 -31.6764 0.996161 -19.627 24.2146 GPRESSAVG: 67920 -72.8717 -120.722 -54.8381 -79.1029 -27.4257 -26.7408 3.17525 -19.5583 16.0066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67920 CPU: 203.983, 0.00289151/step Wall: 203.983, 0.00289151/step, 0.000385534 hours remaining, 207.863281 MB of memory in use. ENERGY: 67920 518.2517 1491.5737 1854.8570 80.2047 -246875.4232 27602.6830 90.8179 0.0000 19233.5747 -196003.4605 167.9716 -215237.0351 -195943.7556 167.8365 -15.6347 14.9429 529835.7444 -27.9851 -28.0969 PRESSURE: 67960 -249.489 -21.9449 -49.6947 20.7371 -156.597 -207.891 -68.7712 -164.623 -193.476 GPRESSURE: 67960 -252.858 25.4907 -19.3346 50.5203 -137.695 -160.661 -53.6222 -221.169 -105.796 PRESSAVG: 67960 38.0548 -65.6972 -23.4698 -24.6745 16.4092 -84.3207 -26.3261 -50.6169 50.2339 GPRESSAVG: 67960 36.2976 -63.4399 -19.3987 -23.6114 11.5794 -81.8134 -29.829 -54.1753 57.6657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67960 CPU: 204.098, 0.0028913/step Wall: 204.098, 0.0028913/step, 0.000353381 hours remaining, 207.863281 MB of memory in use. ENERGY: 67960 537.7102 1468.9713 1858.9265 81.2562 -246496.7431 27262.6388 92.3794 0.0000 19232.1452 -195962.7156 167.9591 -215194.8608 -195902.2664 168.2773 -199.8539 -165.4498 530631.6926 34.8993 35.1809 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: 68000 -21.7767 -11.38 81.258 -10.1248 -29.5683 -160.728 38.7204 -38.0185 -31.8121 GPRESSURE: 68000 23.2035 -24.0953 80.3833 37.5658 13.0845 -113.121 49.9844 -130.358 -29.3062 PRESSAVG: 68000 33.263 3.65527 -27.4689 24.5412 0.603985 -133.742 -54.8381 -45.7379 -16.5253 GPRESSAVG: 68000 34.0856 -7.50314 -27.1129 27.3327 1.56669 -129.367 -49.7504 -55.5415 -18.1993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68000 CPU: 204.252, 0.00383696/step Wall: 204.252, 0.00383696/step, 0.000426329 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68000 514.1313 1476.7266 1844.4022 82.2138 -246614.4187 27443.6881 90.5817 0.0000 19241.6205 -195921.0544 168.0419 -215162.6750 -195862.4739 168.0993 -27.7190 2.3273 529932.8654 5.7806 5.8176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 PRESSURE: 68040 112.796 88.0999 133.065 51.3192 -173.136 -202.537 -2.14355 -99.4658 -225.759 GPRESSURE: 68040 117.772 122.465 188.64 44.1413 -125.108 -184.9 -30.6818 -123.928 -173.977 PRESSAVG: 68040 2.91574 -28.1451 48.3557 -42.2007 -92.6241 -165.868 -48.6778 -44.0707 -9.67595 GPRESSAVG: 68040 4.60411 -23.8775 47.4551 -42.174 -94.3828 -174.962 -44.6964 -37.9422 -9.27235 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68040 CPU: 204.371, 0.00299213/step Wall: 204.371, 0.00299213/step, 0.000299213 hours remaining, 207.863281 MB of memory in use. ENERGY: 68040 493.0948 1506.9460 1857.0287 81.8625 -246412.1925 27319.2179 87.0562 0.0000 19222.5133 -195844.4732 167.8750 -215066.9865 -195783.1282 168.1529 -95.3664 -60.4378 530235.2161 -33.1281 -33.0170 PRESSURE: 68080 28.045 15.4162 70.5353 -36.4769 48.5716 -119.721 12.3896 -27.0646 -131.407 GPRESSURE: 68080 64.4389 -33.9839 72.8409 36.3529 105.111 -155.075 -4.01182 28.889 -115.343 PRESSAVG: 68080 111.221 1.10997 69.1755 -44.5656 -32.3355 -122.947 -32.498 -35.5358 -3.1238 GPRESSAVG: 68080 111.127 5.46632 79.4545 -46.5359 -31.6104 -122.288 -43.2499 -30.1057 -4.40172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68080 CPU: 204.488, 0.00292114/step Wall: 204.488, 0.00292114/step, 0.000259657 hours remaining, 207.863281 MB of memory in use. ENERGY: 68080 498.3918 1498.1969 1852.0517 76.6549 -246595.3287 27451.4118 89.7161 0.0000 19314.0891 -195814.8164 168.6747 -215128.9056 -195753.2517 168.3160 -18.2636 18.0691 530255.6894 25.2538 25.0382 PRESSURE: 68120 -155.995 -115.269 192.115 -165.446 -35.0267 -7.65535 161.562 19.6163 183.001 GPRESSURE: 68120 -91.4976 -174.098 187.969 -143.501 13.9778 90.1428 187.648 -40.649 176.553 PRESSAVG: 68120 -85.8824 -14.2092 190.458 -72.9305 -1.6737 -11.5333 166.261 62.951 48.4118 GPRESSAVG: 68120 -84.8732 -23.0185 189.474 -65.378 -4.76408 -2.38909 167.562 61.7178 49.6843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68120 CPU: 204.604, 0.00288634/step Wall: 204.604, 0.00288634/step, 0.000224493 hours remaining, 207.863281 MB of memory in use. ENERGY: 68120 510.6011 1458.8925 1868.7274 77.1611 -246890.5237 27646.7916 88.2325 0.0000 19423.1764 -195816.9412 169.6274 -215240.1176 -195753.3677 168.8676 -2.6736 33.0112 530701.3872 -13.0481 -13.3177 PRESSURE: 68160 -95.6248 74.1503 24.163 78.1565 -119.653 241.337 62.1903 145.504 28.6335 GPRESSURE: 68160 -0.307108 97.8127 1.19611 81.6136 -105.043 224.096 14.9953 148.145 31.0466 PRESSAVG: 68160 -18.7511 22.1581 52.2814 -0.613364 1.38905 109.349 52.5387 77.0203 61.414 GPRESSAVG: 68160 -21.0917 18.6358 48.4828 0.961824 6.42575 110.416 53.6542 77.134 58.2409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68160 CPU: 204.72, 0.00290231/step Wall: 204.72, 0.00290231/step, 0.000193487 hours remaining, 207.863281 MB of memory in use. ENERGY: 68160 470.0813 1504.1353 1859.7957 76.0588 -246616.5953 27430.6390 89.1636 0.0000 19357.5435 -195829.1782 169.0542 -215186.7217 -195765.3893 168.9361 -62.2148 -24.7679 530647.1035 14.6840 14.5250 LDB: ============= START OF LOAD BALANCING ============== 208.468 LDB: ============== END OF LOAD BALANCING =============== 208.468 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 208.47 PRESSURE: 68200 155.289 -226.804 -65.8863 -191.131 81.991 212.92 43.8022 101.167 -39.7743 GPRESSURE: 68200 201.023 -176.345 -61.7814 -236.92 113.764 188.692 16.2347 42.4284 -8.5815 PRESSAVG: 68200 7.94726 -47.3663 19.3454 -30.9486 -28.9338 64.4632 93.518 -59.4488 64.5882 GPRESSAVG: 68200 10.9321 -36.2291 18.1467 -37.2535 -33.1566 58.3574 96.2143 -65.4735 64.798 TIMING: 68200 CPU: 204.839, 0.0029908/step Wall: 204.839, 0.0029908/step, 0.000166155 hours remaining, 209.406250 MB of memory in use. ENERGY: 68200 520.1117 1506.1846 1851.0691 69.6036 -246522.3296 27540.0665 85.8995 0.0000 19116.1823 -195833.2122 166.9464 -214949.3946 -195774.0633 168.4790 65.8353 102.0685 530657.0628 14.5339 14.1912 PRESSURE: 68240 33.4752 -142.817 -68.2956 -74.6215 -242.627 -86.1315 98.6705 -207.38 159.543 GPRESSURE: 68240 76.1005 -100.202 -12.4947 -35.9091 -202.628 -69.6364 58.9046 -170.602 194.665 PRESSAVG: 68240 -36.4283 -67.4404 -27.936 -12.9745 -117.723 71.7252 105.903 -38.3608 127.739 GPRESSAVG: 68240 -41.3376 -72.2619 -29.6445 -11.5936 -109.872 75.0455 100.969 -33.026 126.527 TIMING: 68240 CPU: 204.956, 0.00290752/step Wall: 204.956, 0.00290752/step, 0.000129223 hours remaining, 209.476562 MB of memory in use. ENERGY: 68240 506.1701 1493.4053 1859.6002 75.4611 -246693.8568 27505.8729 92.7012 0.0000 19369.7109 -195790.9353 169.1605 -215160.6462 -195731.2881 168.9452 -16.5360 22.7125 530356.3775 -8.8041 -8.2278 PRESSURE: 68280 30.0435 -136.202 -62.0107 -89.0638 85.9299 -114.402 84.464 -163.688 209.606 GPRESSURE: 68280 74.8397 -94.027 -113.773 -114.058 92.5478 -146.574 109.029 -167.926 265.152 PRESSAVG: 68280 92.2723 -139.215 -36.8828 -82.5072 -143.093 5.26537 119.553 -86.6192 87.9118 GPRESSAVG: 68280 93.6424 -127.677 -30.8201 -88.6004 -147.272 -2.30643 119.659 -81.1458 90.153 TIMING: 68280 CPU: 205.071, 0.00288326/step Wall: 205.071, 0.00288326/step, 9.61087e-05 hours remaining, 209.476562 MB of memory in use. ENERGY: 68280 503.4686 1489.9107 1859.8046 74.3448 -246608.9399 27559.1387 95.8485 0.0000 19285.6114 -195740.8127 168.4260 -215026.4241 -195679.2071 169.1839 108.5265 144.1798 530124.5721 12.3637 12.1743 LDB: ============= START OF LOAD BALANCING ============== 208.761 LDB: Largest compute 4820 load 0.028319 is 24.7% of average load 0.114781 LDB: Average compute 0.001699 is 1.5% of average load 0.114781 LDB: TIME 208.763 LOAD: AVG 0.114781 MAX 0.162324 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 209.477 MB LDB: TIME 208.764 LOAD: AVG 0.114781 MAX 0.162324 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.539 MB LDB: TIME 208.764 LOAD: AVG 0.114781 MAX 0.162324 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 208.766 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 208.77 PRESSURE: 68320 69.9055 -152.307 -1.49846 -96.9563 -7.20813 -27.2478 46.0191 1.27082 118.403 GPRESSURE: 68320 137.684 -188.04 -2.21261 -88.0787 35.2459 57.918 73.1262 17.4355 126.375 PRESSAVG: 68320 82.0036 -45.8292 -126.882 -1.6819 -95.7242 -72.686 -16.5369 -105.553 3.79339 GPRESSAVG: 68320 83.2045 -56.3734 -135.693 5.17234 -96.4932 -65.8814 -6.17205 -110.413 3.21131 TIMING: 68320 CPU: 205.197, 0.00313946/step Wall: 205.197, 0.00313946/step, 6.97657e-05 hours remaining, 209.207031 MB of memory in use. ENERGY: 68320 517.2924 1457.6572 1859.7909 78.9149 -246695.2912 27534.8327 90.4376 0.0000 19449.3304 -195707.0351 169.8558 -215156.3654 -195642.7360 168.8416 60.3669 99.7683 530045.0030 -3.3091 -3.3591 PRESSURE: 68360 37.2845 -80.8535 95.3025 -32.6917 -147.063 -213.096 47.8733 -76.6669 29.1653 GPRESSURE: 68360 42.067 -73.9295 72.2018 -112.757 -136.63 -226.861 114.411 -19.4991 117.602 PRESSAVG: 68360 -30.6942 -150.438 100.861 -93.6659 -14.4881 -49.4156 105.135 53.0694 3.64018 GPRESSAVG: 68360 -28.5122 -144.668 105.215 -97.4813 -19.5038 -55.1087 95.623 52.8927 6.06082 TIMING: 68360 CPU: 205.312, 0.00288015/step Wall: 205.312, 0.00288015/step, 3.20017e-05 hours remaining, 209.207031 MB of memory in use. ENERGY: 68360 494.7503 1473.1278 1865.2111 80.8170 -246538.5286 27413.7586 91.5147 0.0000 19422.8864 -195696.4627 169.6249 -215119.3491 -195634.2492 169.2978 -26.8711 7.6798 530071.4246 -13.8474 -13.9851 PRESSURE: 68400 -98.2687 48.7355 109.549 44.087 -110.726 34.1624 77.8309 122.989 -375.223 GPRESSURE: 68400 -33.0601 126.637 118.703 -1.01176 -30.053 -1.25747 83.2356 134.921 -407.527 PRESSAVG: 68400 115.148 -4.8034 68.4121 17.4417 -63.413 -145.039 8.69294 -25.709 -70.2471 GPRESSAVG: 68400 109.987 -8.37984 67 15.6853 -57.6112 -145.522 11.0952 -23.2823 -71.6964 TIMING: 68400 CPU: 205.427, 0.00287005/step Wall: 205.427, 0.00287005/step, 0 hours remaining, 209.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68400 532.0171 1526.1684 1852.1016 76.1744 -246331.6622 27290.8044 89.9107 0.0000 19274.0505 -195690.4351 168.3251 -214964.4856 -195629.9571 169.0877 -194.7391 -156.8799 531019.2995 -6.1706 -6.4402 TCL: Setting parameter langevintemp to 173 TCL: Setting parameter langevinpistontemp to 173 TCL: Running for 600 steps PRESSURE: 68400 -97.1856 48.1211 106.26 43.4724 -110.867 33.4555 74.5419 122.283 -373.675 GPRESSURE: 68400 -33.3485 126.328 118.79 -1.32106 -29.7902 -1.44276 83.3233 134.736 -407.845 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 532.0171 1526.1684 1852.1016 76.1744 -246331.6621 27290.8044 89.9107 0.0000 19273.4765 -195691.0089 168.3201 -214964.4854 -195630.1788 168.3201 -193.9092 -156.9945 531019.2995 -193.9092 -156.9945 PRESSURE: 68440 117.3 70.6152 -96.6472 43.9396 194.429 86.9006 -49.357 107.076 14.8288 GPRESSURE: 68440 168.562 47.5729 -70.3589 29.7564 214.776 56.485 -81.0734 167.781 65.6492 PRESSAVG: 68440 2.2616 -48.2245 34.7757 -64.9553 7.69434 -31.9667 54.1538 12.1066 -91.6572 GPRESSAVG: 68440 6.33393 -54.6064 34.4866 -60.0973 6.47269 -36.1967 58.1897 5.26764 -93.4649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68440 CPU: 205.548, 0.00287598/step Wall: 205.548, 0.00287598/step, 0.000447375 hours remaining, 209.207031 MB of memory in use. ENERGY: 68440 481.5386 1465.3195 1858.4306 81.6240 -246843.1507 27722.9215 84.3917 0.0000 19438.4485 -195710.4763 169.7608 -215148.9248 -195648.8544 169.6117 108.8524 149.6625 530400.3402 -27.2338 -26.8861 PRESSURE: 68480 138.188 -13.616 5.17927 -93.4007 1.77862 34.9049 99.3861 22.5907 -297.415 GPRESSURE: 68480 221.354 73.3554 -57.1211 -86.0879 -17.6613 -11.3209 89.4053 31.145 -249.816 PRESSAVG: 68480 133.621 72.4139 -57.3201 22.2735 44.2923 54.1457 15.0989 65.9658 -151.266 GPRESSAVG: 68480 130.835 77.2103 -53.8015 23.3835 39.581 51.4499 2.19671 71.907 -144.814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68480 CPU: 205.664, 0.0028857/step Wall: 205.664, 0.0028857/step, 0.000416823 hours remaining, 209.207031 MB of memory in use. ENERGY: 68480 512.3603 1504.2288 1862.1515 85.8257 -246587.1349 27425.1726 92.9505 0.0000 19398.3591 -195706.0862 169.4107 -215104.4453 -195647.7579 169.2718 -52.4829 -15.3742 530186.2087 8.8824 8.5339 PRESSURE: 68520 -112.011 -62.3503 85.8356 -109.419 13.1958 44.83 171.431 31.2161 -54.3011 GPRESSURE: 68520 -47.7469 -85.2941 112.428 -92.7529 52.3222 53.7512 111.257 24.4381 -33.232 PRESSAVG: 68520 37.3612 57.3002 -1.40667 -16.997 5.27066 -22.6807 98.7144 -42.749 -57.6937 GPRESSAVG: 68520 40.6323 62.292 -9.35476 -15.7472 11.7365 -16.4933 104.809 -43.3734 -65.6126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68520 CPU: 205.779, 0.00288751/step Wall: 205.779, 0.00288751/step, 0.000385002 hours remaining, 209.207031 MB of memory in use. ENERGY: 68520 490.9265 1493.2941 1863.2396 76.0886 -246410.8620 27350.7432 98.8437 0.0000 19344.8393 -195692.8869 168.9433 -215037.7262 -195635.0744 168.9146 -51.0387 -9.5522 530725.5206 -5.0206 -4.4146 PRESSURE: 68560 67.9929 -76.7241 16.2501 -58.3094 14.3667 77.5733 8.27927 117.659 115.639 GPRESSURE: 68560 126.581 -95.4906 32.9724 -126.065 38.9097 75.9226 47.2775 55.6231 145.3 PRESSAVG: 68560 113.168 -78.0384 7.33839 -95.4251 -55.8965 46.3293 53.1511 54.0952 -22.4493 GPRESSAVG: 68560 117.236 -79.8851 11.5942 -105.694 -60.905 51.8743 59.3655 49.0935 -21.5881 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68560 CPU: 205.895, 0.00289975/step Wall: 205.895, 0.00289975/step, 0.000354414 hours remaining, 209.207031 MB of memory in use. ENERGY: 68560 494.8997 1511.9703 1861.3969 74.9015 -246800.5243 27665.3809 103.4076 0.0000 19401.7345 -195686.8328 169.4402 -215088.5673 -195620.4196 169.1775 65.9996 103.5967 530040.3022 11.6074 11.5811 PRESSURE: 68600 81.7807 20.5781 335.859 67.9056 90.6088 -53.6545 272.903 133.222 197.21 GPRESSURE: 68600 125.473 37.2401 308.459 17.8482 87.5187 -98.6743 244.914 174.934 264.649 PRESSAVG: 68600 -45.8752 -58.8832 97.0851 -17.525 -45.1928 14.3458 67.6954 135.657 86.6089 GPRESSAVG: 68600 -53.0495 -58.8173 101.278 -12.2292 -40.83 5.3059 56.7734 143.851 90.6676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68600 CPU: 206.011, 0.00288641/step Wall: 206.011, 0.00288641/step, 0.000320713 hours remaining, 209.207031 MB of memory in use. ENERGY: 68600 484.1295 1498.3469 1848.7543 72.6309 -246719.2513 27699.2208 95.7050 0.0000 19312.7000 -195707.7639 168.6626 -215020.4639 -195649.2890 168.9490 123.1999 159.2134 530023.0919 -1.4863 -1.0706 PRESSURE: 68640 -222.949 36.1688 38.9373 34.5449 -154.455 -42.3751 6.36514 212.355 71.1366 GPRESSURE: 68640 -150.727 40.3264 5.21284 9.96842 -151.496 -121.055 57.8912 246.577 120.775 PRESSAVG: 68640 48.5044 -54.624 102.959 -39.22 16.058 -164.232 32.3427 56.7248 -30.0118 GPRESSAVG: 68640 48.0671 -51.0481 100.989 -45.5467 17.3962 -158.045 38.6704 46.3697 -29.9861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68640 CPU: 206.126, 0.00288631/step Wall: 206.126, 0.00288631/step, 0.000288631 hours remaining, 209.207031 MB of memory in use. ENERGY: 68640 505.6606 1496.1311 1862.9354 80.1541 -246404.9520 27371.8313 92.6774 0.0000 19308.4664 -195687.0956 168.6256 -214995.5620 -195626.4312 168.9711 -102.0894 -60.4823 530553.7466 11.5168 11.8257 PRESSURE: 68680 4.09347 -99.0281 -124.515 -50.0795 -178.89 -341.605 -100.946 -203.33 -110.294 GPRESSURE: 68680 62.3305 -94.2283 -80.3288 2.13299 -172.93 -331.653 -66.5343 -230.603 -63.3371 PRESSAVG: 68680 25.3533 -29.5352 5.06204 -6.22983 -99.7985 -218.194 4.57474 -12.0702 88.2078 GPRESSAVG: 68680 27.878 -36.8174 -2.3047 3.10749 -99.9375 -218.611 4.34126 -11.7631 84.8028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68680 CPU: 206.242, 0.00289876/step Wall: 206.242, 0.00289876/step, 0.000257668 hours remaining, 209.207031 MB of memory in use. ENERGY: 68680 501.7006 1528.7986 1836.5972 79.3878 -246381.3506 27381.8728 88.1886 0.0000 19328.6346 -195636.1704 168.8018 -214964.8050 -195574.1114 168.9881 -95.0303 -57.9787 530924.4499 4.5876 4.2478 PRESSURE: 68720 -34.4203 -28.1716 27.6502 28.381 -139.39 7.70495 58.6041 -2.87126 217.861 GPRESSURE: 68720 -31.335 27.9479 1.44949 -55.6369 -32.9898 95.0005 13.1959 -125.054 231.797 PRESSAVG: 68720 -21.8106 -97.7416 -43.3366 -40.9363 -53.3512 -117.623 -5.14627 -50.4297 152.514 GPRESSAVG: 68720 -20.1291 -93.7206 -31.1995 -44.5226 -54.7828 -115.34 -11.813 -47.9813 153.204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68720 CPU: 206.358, 0.00289141/step Wall: 206.358, 0.00289141/step, 0.000224887 hours remaining, 209.207031 MB of memory in use. ENERGY: 68720 505.9616 1479.1763 1844.7521 75.2213 -246542.5034 27663.8825 85.4356 0.0000 19304.3187 -195583.7553 168.5894 -214888.0740 -195523.2163 169.5436 14.6838 55.8241 531155.1508 25.7841 26.0973 PRESSURE: 68760 -272.231 -192.307 115.75 -152 11.4199 -107.405 208.487 -207.626 -50.0173 GPRESSURE: 68760 -236.681 -154.366 69.2652 -175.843 10.6829 -51.6469 254 -269.753 24.9645 PRESSAVG: 68760 -67.6048 -83.349 65.5954 -30.4196 -121.76 -35.1083 129.568 -97.9848 89.291 GPRESSAVG: 68760 -66.6206 -82.0826 61.6347 -35.2116 -120.717 -41.7787 133.679 -95.7377 88.2154 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68760 CPU: 206.475, 0.00292976/step Wall: 206.475, 0.00292976/step, 0.000195317 hours remaining, 209.207031 MB of memory in use. ENERGY: 68760 497.1336 1506.9732 1847.8378 76.9778 -246254.9905 27221.2236 85.9818 0.0000 19458.4447 -195560.4180 169.9354 -215018.8627 -195494.6405 169.5090 -103.6095 -67.0111 531474.1583 -33.3581 -33.0409 PRESSURE: 68800 -135.612 -55.5384 -100.758 -30.1651 -100.983 9.02784 -38.6928 -152.723 -38.6967 GPRESSURE: 68800 -100.148 1.97581 -135.612 -112.463 -66.3813 108.636 -4.38145 -276.291 0.809179 PRESSAVG: 68800 -9.24582 -153.613 -68.3816 -124.412 106.42 -33.8188 1.18727 -173.73 -24.8132 GPRESSAVG: 68800 -9.77901 -153.524 -64.631 -119.731 103.472 -34.4043 2.76185 -181.698 -21.3012 TIMING: 68800 CPU: 206.592, 0.00291548/step Wall: 206.592, 0.00291548/step, 0.000161971 hours remaining, 209.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68800 536.9788 1473.6927 1874.7680 85.1892 -246469.5541 27440.1827 94.5594 0.0000 19467.7805 -195496.4028 170.0170 -214964.1833 -195433.2352 169.8991 -91.7639 -55.2399 531407.5122 24.1204 24.1307 PRESSURE: 68840 -69.3884 -24.1696 -27.133 -1.41551 -138.92 38.2995 31.0848 -58.1497 162.469 GPRESSURE: 68840 -82.3139 -37.9985 -32.831 -3.49377 -66.3418 61.6067 52.1383 -28.8154 214.507 PRESSAVG: 68840 -58.8788 -19 -44.588 9.24681 -41.2344 81.0732 23.3952 -60.3968 93.2817 GPRESSAVG: 68840 -61.0012 -20.5272 -50.4049 10.0321 -39.0084 80.7846 24.2751 -48.4194 93.4122 TIMING: 68840 CPU: 206.707, 0.00288368/step Wall: 206.707, 0.00288368/step, 0.000128164 hours remaining, 209.207031 MB of memory in use. ENERGY: 68840 497.0189 1463.2332 1848.1119 76.5454 -246523.9514 27506.3436 94.0358 0.0000 19548.5010 -195490.1616 170.7219 -215038.6626 -195422.8421 169.7991 -15.2798 21.9506 530702.4165 -2.2772 -2.1991 PRESSURE: 68880 -68.2339 -5.38889 8.25305 -13.483 24.0662 -53.9874 29.5489 -42.4687 -29.0789 GPRESSURE: 68880 -51.6124 32.3637 17.7925 69.067 67.611 6.96487 33.7937 -51.4709 24.8151 PRESSAVG: 68880 10.5652 -46.9602 -54.6131 -42.3586 -40.1388 110.2 -20.1011 71.395 41.4269 GPRESSAVG: 68880 11.9175 -51.8119 -49.8351 -44.7041 -39.6603 114.504 -23.359 61.7296 39.0122 TIMING: 68880 CPU: 206.823, 0.00291039/step Wall: 206.823, 0.00291039/step, 9.70131e-05 hours remaining, 209.207031 MB of memory in use. ENERGY: 68880 526.6634 1516.8130 1883.2195 81.3582 -246690.1326 27549.5111 101.6637 0.0000 19589.7826 -195441.1212 171.0824 -215030.9037 -195374.7205 170.7839 -24.4155 13.6046 530969.5691 3.9511 3.7565 PRESSURE: 68920 -63.6242 -88.2094 -175.431 -66.5674 42.2941 -167.428 -140.568 -88.9781 -210.014 GPRESSURE: 68920 -68.636 -97.6476 -184.325 -71.0815 98.59 -191.249 -114.769 -39.9013 -147.314 PRESSAVG: 68920 60.8227 46.6408 47.626 48.2977 26.7777 -43.4523 74.3153 24.6486 -69.127 GPRESSAVG: 68920 58.6881 47.7543 41.4854 52.4855 27.8429 -42.5631 77.2974 27.5817 -66.0777 TIMING: 68920 CPU: 206.938, 0.00286691/step Wall: 206.938, 0.00286691/step, 6.37092e-05 hours remaining, 209.207031 MB of memory in use. ENERGY: 68920 526.6490 1478.4527 1860.3564 80.4693 -246504.5147 27508.7159 98.8549 0.0000 19492.5765 -195458.4399 170.2335 -214951.0164 -195393.6717 169.9817 -77.1146 -39.1199 530694.9101 6.1578 6.8178 PRESSURE: 68960 42.865 38.45 39.2919 62.1437 29.1488 -140.526 64.4529 -88.8642 121.751 GPRESSURE: 68960 75.2655 -6.18942 39.783 17.6922 72.3656 -159.835 61.8315 -118.023 142.75 PRESSAVG: 68960 2.19225 -41.5951 -96.7388 -14.1859 -26.6029 -97.4969 -68.964 -36.4458 -43.1135 GPRESSAVG: 68960 2.34236 -39.6578 -90.4818 -19.1427 -25.7337 -103.627 -66.3925 -35.2476 -44.3864 TIMING: 68960 CPU: 207.053, 0.00288344/step Wall: 207.053, 0.00288344/step, 3.20382e-05 hours remaining, 209.207031 MB of memory in use. ENERGY: 68960 507.3763 1462.7554 1867.9133 79.1023 -246497.1410 27572.0265 94.2811 0.0000 19510.7123 -195402.9738 170.3919 -214913.6861 -195340.3025 170.3455 64.5884 96.7937 530492.4706 -22.5080 -22.5926 PRESSURE: 69000 -87.8866 -124.991 -61.0679 -108.949 -200.586 -30.1522 -88.3136 -53.4387 -205.688 GPRESSURE: 69000 -11.3189 -99.9579 -30.6725 -71.4479 -209.372 -14.694 -84.3166 -49.573 -150.363 PRESSAVG: 69000 -38.4978 -29.6162 54.2046 -6.65233 35.1587 -17.1365 63.219 7.83589 14.053 GPRESSAVG: 69000 -35.0407 -24.607 54.3652 -10.6862 33.1676 -10.8826 61.2856 7.45993 12.766 TIMING: 69000 CPU: 207.17, 0.00292015/step Wall: 207.17, 0.00292015/step, 0 hours remaining, 209.207031 MB of memory in use. ENERGY: 69000 529.3239 1476.3223 1856.5144 82.2669 -246413.6189 27418.7360 83.5413 0.0000 19543.7898 -195423.1242 170.6808 -214966.9140 -195362.1469 170.4215 -164.7203 -123.6848 531018.2997 3.5713 3.6310 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 -85.9342 -122.929 -61.5796 -106.887 -199.87 -30.6207 -88.8251 -53.9074 -203.011 GPRESSURE: 69000 -11.1544 -99.4703 -31.0515 -70.9601 -209.582 -14.4248 -84.6954 -49.3038 -150.493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 69000 529.3239 1476.3223 1856.5144 82.2669 -246413.6191 27418.7361 83.5413 0.0000 19543.2012 -195423.7130 170.6756 -214966.9142 -195361.5091 170.6756 -162.9386 -123.7430 531018.2997 -162.9386 -123.7430 PRESSURE: 69040 -115.795 -18.636 -0.0873301 -2.50009 -203.446 -15.1213 35.0985 -6.31103 -7.98155 GPRESSURE: 69040 -96.3426 -4.44558 -38.9401 13.4911 -154.571 37.7022 42.9004 -72.1241 39.738 PRESSAVG: 69040 70.0664 -42.9559 10.8614 -28.3423 -66.0498 48.5584 18.146 18.4939 -33.0192 GPRESSAVG: 69040 68.0104 -45.7907 10.2085 -16.1064 -65.9784 52.2008 16.7274 17.4602 -30.8651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69040 CPU: 207.376, 0.00289006/step Wall: 207.376, 0.00289006/step, 0.000449565 hours remaining, 209.207031 MB of memory in use. ENERGY: 69040 516.0255 1512.6535 1867.9820 80.6396 -246148.4184 27350.2466 83.9631 0.0000 19361.0155 -195375.8926 169.0846 -214736.9081 -195314.7050 170.6206 -109.0742 -70.3918 531183.6045 -9.6675 -9.6111 PRESSURE: 69080 -18.3959 -41.9763 61.2372 -8.85016 -176.674 -194.443 53.3419 -154.882 -73.1272 GPRESSURE: 69080 41.557 -22.6243 37.0001 -66.5967 -156.606 -143.636 72.5245 -184.572 -35.6275 PRESSAVG: 69080 5.45097 3.79219 -16.7921 21.8967 4.27755 -82.7857 1.34393 -55.9451 69.6473 GPRESSAVG: 69080 8.3882 6.15815 -23.8159 12.6782 2.73873 -89.9054 -1.55048 -53.0674 68.1177 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69080 CPU: 207.491, 0.00289452/step Wall: 207.491, 0.00289452/step, 0.000418098 hours remaining, 209.207031 MB of memory in use. ENERGY: 69080 502.9898 1514.8044 1841.9916 75.5193 -246439.4477 27502.3967 91.9798 0.0000 19587.1902 -195322.5759 171.0598 -214909.7661 -195259.6251 170.5732 -89.3989 -50.2254 530929.0915 26.4586 26.4149 PRESSURE: 69120 -157.932 -129.725 62.0962 -90.9202 -206.347 -149.354 70.4779 -103.445 -306.938 GPRESSURE: 69120 -135.32 -149.91 50.513 -93.1006 -155.315 -177.191 68.2709 -78.9863 -270.1 PRESSAVG: 69120 7.97071 -61.4537 122.23 -19.4213 -93.7669 -143.866 120.399 -101.7 -25.6048 GPRESSAVG: 69120 2.06096 -63.7619 131.757 -11.4176 -91.7128 -137.797 114.072 -100.998 -22.2192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69120 CPU: 207.607, 0.00289024/step Wall: 207.607, 0.00289024/step, 0.000385366 hours remaining, 209.207031 MB of memory in use. ENERGY: 69120 519.6439 1473.8789 1850.7091 78.9120 -245880.9459 27163.1909 97.0931 0.0000 19408.7401 -195288.7779 169.5014 -214697.5181 -195226.1490 170.4754 -223.7388 -186.9116 531196.0365 -37.1337 -37.2904 PRESSURE: 69160 247.647 -16.0913 43.6155 17.6792 44.9062 -10.1806 -4.83776 28.2996 188.752 GPRESSURE: 69160 249.617 8.51161 -41.2198 -26.207 122.016 -34.0843 13.9648 77.3062 232.852 PRESSAVG: 69160 68.0442 -47.4149 36.047 -13.2115 -37.2473 -27.009 24.1466 16.8995 -7.87429 GPRESSAVG: 69160 75.0455 -49.164 33.2986 -16.0977 -38.7842 -35.4936 33.8456 20.9539 -12.435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69160 CPU: 207.724, 0.00292347/step Wall: 207.724, 0.00292347/step, 0.000357313 hours remaining, 209.207031 MB of memory in use. ENERGY: 69160 493.0175 1514.2946 1836.1973 75.2848 -246470.1435 27710.1974 96.9203 0.0000 19485.8591 -195258.3724 170.1749 -214744.2315 -195193.8463 170.5570 160.4350 201.4951 530232.8142 7.6409 7.9421 PRESSURE: 69200 -10.6243 104.071 95.6833 115.617 -246.205 -80.9562 7.99832 -96.0939 -105.611 GPRESSURE: 69200 -8.6535 110.091 116.345 134.561 -190.604 -62.7211 3.77519 -153.926 -55.9439 PRESSAVG: 69200 88.8086 -111.25 60.3702 -87.4131 -85.8128 -83.1147 -5.98411 -60.0845 -39.8415 GPRESSAVG: 69200 88.7682 -105.494 52.3949 -85.8025 -87.7969 -75.0669 -2.04068 -65.477 -38.2967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69200 CPU: 207.839, 0.00288388/step Wall: 207.839, 0.00288388/step, 0.000320431 hours remaining, 209.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 69200 514.7493 1486.4463 1868.9308 74.7185 -246222.5834 27329.9687 90.6300 0.0000 19573.9884 -195283.1514 170.9445 -214857.1398 -195225.3629 170.8101 -120.8135 -85.0672 530491.7166 -12.2819 -12.4418 PRESSURE: 69240 113.506 -190.097 40.8827 -203.158 -21.6169 31.4995 -64.1038 -16.9825 5.60839 GPRESSURE: 69240 165.715 -173.288 64.4673 -170.406 -20.4815 63.0493 -83.8486 -84.7151 72.3599 PRESSAVG: 69240 48.3753 85.9221 91.6321 78.7335 -37.4405 -10.2118 -24.7558 -60.5474 -12.9837 GPRESSAVG: 69240 47.5255 81.0144 98.8243 73.6778 -37.5221 -12.3341 -28.0972 -64.3948 -10.946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69240 CPU: 207.954, 0.00288127/step Wall: 207.954, 0.00288127/step, 0.000288127 hours remaining, 209.207031 MB of memory in use. ENERGY: 69240 484.4955 1447.2953 1875.3839 82.9634 -246175.2817 27368.6559 93.5038 0.0000 19573.9405 -195249.0433 170.9441 -214822.9839 -195185.2631 170.7654 32.4991 72.5311 530445.2826 -0.6830 -0.3142 PRESSURE: 69280 30.7469 7.95588 141.519 2.69947 -88.3607 -13.5046 146.05 -61.7389 -143.473 GPRESSURE: 69280 96.9972 18.6073 176.62 -25.2723 -49.6374 35.8271 100.52 -33.2149 -120.726 PRESSAVG: 69280 38.8592 -38.5956 85.9136 -41.983 -13.0128 -65.6779 26.7348 -103.89 -91.7528 GPRESSAVG: 69280 40.5838 -40.2077 88.3456 -35.763 -13.1902 -66.749 20.0802 -104.166 -93.189 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69280 CPU: 208.07, 0.00288035/step Wall: 208.07, 0.00288035/step, 0.000256031 hours remaining, 209.207031 MB of memory in use. ENERGY: 69280 492.7616 1465.5848 1875.2384 71.7663 -246139.4695 27370.4323 97.3148 0.0000 19536.7862 -195229.5850 170.6196 -214766.3712 -195165.8284 170.9262 -67.0288 -24.4554 530846.1822 -21.9688 -21.9318 PRESSURE: 69320 -41.723 208.625 -1.09828 147.164 64.559 -89.0621 55.1888 -119.46 -32.3663 GPRESSURE: 69320 38.8647 247.583 -13.8835 65.0131 115.42 -38.2592 116.184 -142.273 -52.5441 PRESSAVG: 69320 82.61 67.7904 60.8666 31.1275 -16.0719 -79.8782 103.592 -124.522 4.58879 GPRESSAVG: 69320 77.7931 70.5014 59.5515 27.4475 -8.20296 -72.5277 106.446 -118.252 1.36031 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69320 CPU: 208.186, 0.00290682/step Wall: 208.186, 0.00290682/step, 0.000226086 hours remaining, 209.207031 MB of memory in use. ENERGY: 69320 512.8076 1489.8455 1857.8005 78.8694 -246151.2835 27422.8672 94.0588 0.0000 19461.3190 -195233.7154 169.9605 -214695.0344 -195170.5245 170.8490 -3.1767 33.9136 530659.2697 23.7090 23.6502 PRESSURE: 69360 -190.536 -88.9627 72.7131 -135.786 -82.1199 -49.6678 86.3251 -38.248 -199.184 GPRESSURE: 69360 -149.677 -59.0893 32.6495 -156.669 -24.1331 -86.6368 179.81 -27.0515 -178.114 PRESSAVG: 69360 -22.6849 10.1318 -14.1127 -46.5719 41.2547 -50.0537 30.4342 -60.5392 -54.3176 GPRESSAVG: 69360 -18.4786 10.9961 -13.479 -39.3653 40.5772 -65.3778 40.4329 -57.8763 -57.506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69360 CPU: 208.303, 0.00291515/step Wall: 208.303, 0.00291515/step, 0.000194343 hours remaining, 209.218750 MB of memory in use. ENERGY: 69360 499.8102 1470.6810 1854.0383 81.6468 -245936.0422 27158.4991 90.5987 0.0000 19503.1914 -195277.5767 170.3262 -214780.7682 -195219.0435 170.3070 -157.2799 -117.3082 530848.9828 -11.9160 -11.8024 PRESSURE: 69400 86.6857 -59.7552 43.6756 -30.7854 -103.95 -111.361 18.5763 -63.8404 -9.97678 GPRESSURE: 69400 102.765 -151.22 -0.382407 83.1113 -48.3097 -64.4456 -13.7953 -89.4914 29.424 PRESSAVG: 69400 -20.9648 30.1551 10.204 17.2901 -42.8007 -46.7431 10.2697 -23.1549 33.9076 GPRESSAVG: 69400 -20.5674 23.3505 0.902493 11.3454 -42.2256 -32.7502 13.9872 -37.5448 33.2418 TIMING: 69400 CPU: 208.419, 0.00291383/step Wall: 208.419, 0.00291383/step, 0.000161879 hours remaining, 209.285156 MB of memory in use. ENERGY: 69400 528.9172 1475.6153 1859.6446 70.4308 -246279.1867 27333.5615 94.2014 0.0000 19669.0954 -195247.7206 171.7751 -214916.8160 -195187.0007 171.3383 -9.0805 27.9599 530029.7592 -9.9526 -9.8504 PRESSURE: 69440 -158.354 -69.3726 129.379 62.8381 -41.9742 -30.3394 22.598 37.5176 -68.4557 GPRESSURE: 69440 -116.445 -49.8706 114.478 74.2968 -15.085 -45.3711 14.2642 44.5511 -25.9286 PRESSAVG: 69440 -3.43418 -114.556 90.4437 -30.7328 -39.1715 -125.618 17.1768 -63.0289 22.7428 GPRESSAVG: 69440 -1.86838 -109.102 92.5171 -26.5775 -41.3291 -138.175 13.0942 -53.2749 22.3781 TIMING: 69440 CPU: 208.535, 0.00288956/step Wall: 208.535, 0.00288956/step, 0.000128425 hours remaining, 209.285156 MB of memory in use. ENERGY: 69440 525.6068 1500.1754 1857.7655 80.0854 -246051.9857 27175.3204 94.6543 0.0000 19648.5689 -195169.8091 171.5958 -214818.3780 -195106.5088 171.3553 -89.5945 -52.4861 530201.9535 -6.6209 -6.9398 PRESSURE: 69480 -243.075 -124.879 105.681 -11.8982 -84.5493 55.5788 -33.3284 37.2398 -142.045 GPRESSURE: 69480 -207.473 -124.724 80.5094 -42.7495 -37.5035 64.8068 8.8418 36.3816 -109.163 PRESSAVG: 69480 -33.7954 -87.6611 43.8647 40.1152 71.4962 79.2073 -73.8513 116.919 -21.2553 GPRESSAVG: 69480 -39.1486 -89.6342 48.9582 33.1448 72.4174 92.8285 -75.6583 110.255 -17.2261 TIMING: 69480 CPU: 208.65, 0.00288002/step Wall: 208.65, 0.00288002/step, 9.60007e-05 hours remaining, 209.285156 MB of memory in use. ENERGY: 69480 530.6106 1467.7831 1870.6962 74.3525 -245974.5124 27159.4187 98.1668 0.0000 19633.1947 -195140.2899 171.4616 -214773.4846 -195074.5253 171.1731 -156.5565 -118.0463 530793.0039 5.4818 5.3476 PRESSURE: 69520 -193.427 -52.0475 155.292 -3.00605 -81.5963 50.1904 33.3145 -35.4916 -92.1291 GPRESSURE: 69520 -124.6 -62.7799 102.202 79.8861 -60.6343 119.453 81.1514 -30.8108 -67.8894 PRESSAVG: 69520 -13.3426 -144.474 89.4283 -63.2861 3.99368 -8.30321 -48.5235 -79.9309 -21.5963 GPRESSAVG: 69520 -9.44661 -140.596 79.8841 -60.2982 2.13551 -9.01563 -46.4262 -78.1814 -23.1572 TIMING: 69520 CPU: 208.764, 0.00284412/step Wall: 208.764, 0.00284412/step, 6.32026e-05 hours remaining, 209.285156 MB of memory in use. ENERGY: 69520 490.4005 1506.5453 1843.0352 77.2572 -245784.2452 27115.5419 92.3017 0.0000 19500.1663 -195158.9971 170.2998 -214659.1634 -195100.0354 171.2134 -122.3840 -84.3745 530897.4616 -10.3151 -10.1561 PRESSURE: 69560 -18.7472 -103.022 14.2094 -106.186 -51.9373 86.0002 -1.74276 11.3891 253.922 GPRESSURE: 69560 24.88 -126.873 28.4543 -141.55 -4.87233 90.1525 34.3964 45.1283 282.629 PRESSAVG: 69560 -86.9813 -52.6813 33.0512 -24.2833 84.9585 87.9625 -40.9899 4.38815 -1.36149 GPRESSAVG: 69560 -86.6661 -60.8015 38.1217 -22.7827 87.0995 84.0233 -34.5503 11.6792 -3.84957 TIMING: 69560 CPU: 208.879, 0.00289116/step Wall: 208.879, 0.00289116/step, 3.2124e-05 hours remaining, 209.285156 MB of memory in use. ENERGY: 69560 507.5080 1498.0789 1851.5117 79.4019 -246371.3223 27475.5223 96.1104 0.0000 19730.7179 -195132.4712 172.3133 -214863.1891 -195071.0206 171.3138 61.0793 100.8791 530119.6130 -1.1281 -1.1387 PRESSURE: 69600 -85.8535 -103.536 44.1221 -128.417 166.976 -8.91008 108.93 37.0639 -26.2765 GPRESSURE: 69600 -40.9083 -70.6541 116.039 -103.794 194.52 49.2738 -33.7998 -3.90368 12.6156 PRESSAVG: 69600 -108.298 43.2388 -17.0477 19.4791 81.4066 -60.5684 16.4675 -60.0927 11.9208 GPRESSAVG: 69600 -110.671 43.5127 -18.6048 24.2763 78.47 -66.5581 2.97064 -64.2254 17.1238 TIMING: 69600 CPU: 208.995, 0.00288974/step Wall: 208.995, 0.00288974/step, 0 hours remaining, 209.289062 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: 69600 509.1557 1482.7717 1846.6664 80.4496 -246252.3828 27433.7451 94.0463 0.0000 19625.0289 -195180.5192 171.3903 -214805.5481 -195118.0943 171.5843 18.2819 55.4091 530413.0180 -4.9902 -5.0256 TCL: Setting parameter langevintemp to 175 TCL: Setting parameter langevinpistontemp to 175 TCL: Running for 600 steps PRESSURE: 69600 -87.2259 -106.551 43.7862 -131.432 165.162 -8.88304 108.594 37.0913 -26.3543 GPRESSURE: 69600 -40.7632 -70.5305 116.252 -103.67 194.418 49.0142 -33.5865 -4.16286 12.2548 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 509.1557 1482.7717 1846.6664 80.4496 -246252.3826 27433.7451 94.0463 0.0000 19624.4402 -195181.1077 171.3851 -214805.5479 -195119.1028 171.3851 17.1938 55.3033 530413.0180 17.1938 55.3033 PRESSURE: 69640 250.584 -9.57394 -88.232 -64.8204 -32.0378 -154.039 9.21984 -80.2787 138.106 GPRESSURE: 69640 277.217 18.0637 -46.819 -67.9161 26.2656 -84.4632 -23.8644 -86.8718 154.324 PRESSAVG: 69640 37.0835 -120.314 -26.9407 -160.485 -52.0532 -105.826 65.7017 -38.4639 1.58858 GPRESSAVG: 69640 38.814 -111.259 -23.7026 -166.482 -53.2501 -110.645 69.1147 -32.0998 2.12779 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69640 CPU: 209.118, 0.00291707/step Wall: 209.118, 0.00291707/step, 0.000453767 hours remaining, 209.289062 MB of memory in use. ENERGY: 69640 505.7798 1506.4515 1851.1608 81.2980 -246319.0010 27539.0009 96.9672 0.0000 19595.2081 -195143.1346 171.1298 -214738.3427 -195074.2886 171.4439 118.8839 152.6021 530363.8060 -4.4604 -4.1028 PRESSURE: 69680 1.79474 -46.4992 -11.8362 -81.6556 -70.3471 -123.945 55.9659 -60.0858 -52.651 GPRESSURE: 69680 23.2873 -61.1269 7.58683 -60.7578 -59.3429 -82.6916 45.1311 -78.0268 12.9547 PRESSAVG: 69680 38.7972 5.44573 -63.753 -46.5424 -58.8595 -48.7393 18.8184 15.2515 14.3276 GPRESSAVG: 69680 33.6372 -1.22634 -62.1908 -36.5677 -56.8479 -46.3217 17.6132 15.2024 16.864 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69680 CPU: 209.235, 0.00292738/step Wall: 209.235, 0.00292738/step, 0.000422844 hours remaining, 209.289062 MB of memory in use. ENERGY: 69680 506.7844 1533.1436 1849.7875 77.4459 -246197.1168 27476.0698 92.7540 0.0000 19567.3384 -195093.7932 170.8864 -214661.1316 -195033.8419 171.2472 -40.4011 -7.7003 530600.9327 -1.9116 -2.1156 PRESSURE: 69720 -159.273 -88.5868 39.7118 -75.1333 -84.3807 49.2818 20.0449 77.3288 -3.24691 GPRESSURE: 69720 -68.7214 -43.4246 23.9086 -123.64 -41.6803 74.3931 49.752 41.1275 -31.1021 PRESSAVG: 69720 14.2697 -59.0944 40.6348 -70.0567 39.5511 -37.8336 66.3328 15.2139 8.16045 GPRESSAVG: 69720 14.0367 -52.0228 43.9591 -81.7599 40.7246 -30.1019 65.6152 12.58 8.02862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69720 CPU: 209.352, 0.00290582/step Wall: 209.352, 0.00290582/step, 0.000387443 hours remaining, 209.289062 MB of memory in use. ENERGY: 69720 511.8370 1472.8680 1867.7260 83.8171 -246170.4592 27453.1428 94.9699 0.0000 19619.1686 -195066.9298 171.3391 -214686.0984 -195008.6628 171.3389 -82.3001 -47.1679 531071.6354 20.6604 20.9300 PRESSURE: 69760 19.2394 -245.002 40.8353 -179.834 -260.78 -129.469 16.3444 -148.202 -66.1808 GPRESSURE: 69760 48.6545 -212.549 52.3237 -201.964 -218.303 -106.922 -23.0776 -237.488 -28.1362 PRESSAVG: 69760 5.43465 -76.3971 -27.6526 -34.6177 -27.313 1.83701 -64.0992 -0.678899 82.4914 GPRESSAVG: 69760 8.71816 -82.1265 -29.9429 -38.0536 -32.1847 -2.26342 -63.2619 -4.5089 83.7207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69760 CPU: 209.468, 0.00291416/step Wall: 209.468, 0.00291416/step, 0.000356175 hours remaining, 209.289062 MB of memory in use. ENERGY: 69760 521.3164 1506.1061 1869.9564 80.0074 -246181.0325 27349.1239 89.4433 0.0000 19676.6640 -195088.4150 171.8412 -214765.0791 -195024.9761 171.6504 -102.5738 -65.9284 530791.7344 20.2044 20.0847 PRESSURE: 69800 -155.111 -90.5301 -61.4666 -3.78871 -127.226 -18.2462 -64.6403 -52.742 -33.2535 GPRESSURE: 69800 -126.835 -104.796 -97.4526 47.507 -71.1577 -85.0707 -48.6238 7.29545 -5.14666 PRESSAVG: 69800 4.53358 -146.273 -53.7271 -72.9999 -19.2882 -52.1968 -54.1831 -81.5951 -34.8207 GPRESSAVG: 69800 3.1967 -148.093 -63.094 -67.8598 -15.9955 -42.7026 -53.9049 -82.5603 -35.5972 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69800 CPU: 209.586, 0.00293888/step Wall: 209.586, 0.00293888/step, 0.000326542 hours remaining, 209.289062 MB of memory in use. ENERGY: 69800 523.7744 1482.7815 1860.4342 82.0110 -245838.3116 27124.4653 93.3183 0.0000 19550.8434 -195120.6835 170.7424 -214671.5269 -195058.5133 171.1172 -105.1969 -67.7131 530786.8063 -16.5251 -16.1320 PRESSURE: 69840 -104.065 -138.216 -100.955 -117.334 -105.419 -75.5326 -98.1024 -73.7524 -220.615 GPRESSURE: 69840 -106.508 -165.918 -82.5167 -110.622 -75.6999 -89.0428 -101.023 -95.8365 -135.011 PRESSAVG: 69840 -27.5708 -114.114 -49.8455 -50.2377 -34.0117 -68.9024 -65.9629 -94.8941 110.251 GPRESSAVG: 69840 -28.4429 -115.242 -41.2524 -56.7253 -30.0698 -75.0504 -65.8838 -89.4014 108.168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69840 CPU: 209.702, 0.00290672/step Wall: 209.702, 0.00290672/step, 0.000290672 hours remaining, 209.289062 MB of memory in use. ENERGY: 69840 542.7120 1502.5260 1867.0920 76.1097 -245961.0616 27255.4530 93.8945 0.0000 19515.6989 -195107.5755 170.4355 -214623.2744 -195046.2801 170.8110 -143.3663 -105.7395 530747.0211 16.2228 16.5519 PRESSURE: 69880 49.2903 60.0016 -12.1639 4.72882 123.235 -180.206 3.88505 -206.561 222.352 GPRESSURE: 69880 95.2392 -14.4128 -26.1612 62.7716 134.6 -158.122 -43.116 -209.457 278.154 PRESSAVG: 69880 61.4626 -7.40775 -0.278946 -37.7639 123.573 -14.8076 16.5243 -26.7204 -172.325 GPRESSAVG: 69880 63.1953 -1.49555 0.935847 -35.5187 121.022 -19.889 11.4529 -22.3721 -171.483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69880 CPU: 209.818, 0.00290713/step Wall: 209.818, 0.00290713/step, 0.000258411 hours remaining, 209.289062 MB of memory in use. ENERGY: 69880 502.7079 1481.5473 1863.2203 77.2395 -246421.1103 27641.9351 97.0670 0.0000 19665.9099 -195091.4833 171.7473 -214757.3932 -195030.1075 171.3908 131.6259 169.3310 529969.0620 4.2369 4.2445 PRESSURE: 69920 -180.744 163.811 -107.757 90.1213 -126.766 50.9923 -109.492 76.074 -253.27 GPRESSURE: 69920 -184.017 157.044 -81.0259 125.31 -67.7204 81.6625 -149.012 107.545 -196.382 PRESSAVG: 69920 -3.63045 106.335 -32.4982 43.93 -2.33503 -49.0293 -14.5473 -43.5325 -14.8557 GPRESSAVG: 69920 -4.75798 107.2 -32.0133 39.4703 -4.52472 -43.5425 -11.0114 -45.3708 -11.4909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69920 CPU: 209.934, 0.00290512/step Wall: 209.934, 0.00290512/step, 0.000225954 hours remaining, 209.289062 MB of memory in use. ENERGY: 69920 488.8909 1490.8147 1859.8513 83.5664 -245742.4925 27037.1132 93.7768 0.0000 19603.7517 -195084.7275 171.2044 -214688.4791 -195021.8529 171.4321 -186.9264 -149.3730 530959.0206 -6.9404 -6.9245 PRESSURE: 69960 157.664 155.665 185.896 50.111 -195.704 64.3207 136.192 122.298 -141.982 GPRESSURE: 69960 192.416 222.88 175.903 46.5482 -175.897 97.9512 127.106 176.798 -76.6861 PRESSAVG: 69960 154.265 60.5662 -22.7544 -33.1378 -0.511351 40.9148 -51.7594 79.4128 7.7634 GPRESSAVG: 69960 154.34 55.0301 -24.4317 -26.4362 1.86544 41.9115 -52.3223 74.4297 4.92065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69960 CPU: 210.05, 0.00288461/step Wall: 210.05, 0.00288461/step, 0.000192307 hours remaining, 209.289062 MB of memory in use. ENERGY: 69960 525.6165 1521.1375 1856.0093 76.9360 -245907.6005 27326.7738 96.7817 0.0000 19457.7664 -195046.5792 169.9295 -214504.3456 -194984.3703 171.3873 -60.0075 -20.0556 530377.3529 53.8390 53.7086 PRESSURE: 70000 -123.816 19.7667 -71.9292 -75.0358 72.0772 -212.06 -73.5638 -167.259 146.63 GPRESSURE: 70000 -119.472 18.7496 -37.4272 -138.765 161.76 -184.89 -89.1276 -205.666 175.278 PRESSAVG: 70000 -72.2888 127.559 4.58159 25.397 -5.93184 3.41472 -25.0841 61.7112 -82.5239 GPRESSAVG: 70000 -68.8241 134.847 5.18293 18.0607 -11.7089 1.55135 -23.1902 63.8328 -80.0122 TIMING: 70000 CPU: 210.166, 0.00290741/step Wall: 210.166, 0.00290741/step, 0.000161523 hours remaining, 209.289062 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: 70000 522.2966 1479.1646 1857.3103 72.0231 -246207.5958 27468.5607 89.0455 0.0000 19662.3385 -195056.8564 171.7161 -214719.1949 -194996.3607 171.2128 31.6307 72.5220 530141.0040 -53.5815 -53.5150 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 -30.6845 -10.0095 25.2184 -114.264 66.6094 -89.8373 120.66 -26.2732 208.598 GPRESSURE: 70040 -45.9861 -22.7333 -3.20859 -125.178 145.006 -24.311 79.6077 -76.3514 257.301 PRESSAVG: 70040 -34.1749 -9.64725 15.987 -106.62 21.4202 -38.3037 67.2932 17.7132 153.496 GPRESSAVG: 70040 -34.7359 -19.1168 16.257 -91.5878 24.6264 -35.5742 66.3933 15.3316 150.761 TIMING: 70040 CPU: 210.313, 0.00366251/step Wall: 210.313, 0.00366251/step, 0.000162778 hours remaining, 209.300781 MB of memory in use. ENERGY: 70040 489.1528 1524.5718 1865.2333 82.2979 -246157.8356 27419.1159 88.5217 0.0000 19620.7885 -195068.1537 171.3532 -214688.9422 -195007.1237 171.6328 81.5076 118.7736 530493.5110 46.9138 46.8837 PRESSURE: 70080 -56.4849 20.4371 102.222 -33.797 134.179 -48.0441 244.84 -12.6823 -20.5324 GPRESSURE: 70080 -8.19226 -92.1264 103.636 39.8526 143.396 -103.585 224.241 48.0553 29.3861 PRESSAVG: 70080 -117.68 52.7804 -91.8146 -31.9244 -18.1305 -50.8655 20.308 -2.93878 34.6911 GPRESSAVG: 70080 -117.969 54.4154 -86.6711 -33.9492 -18.6719 -55.5089 13.8894 0.55446 34.4771 TIMING: 70080 CPU: 210.428, 0.00289283/step Wall: 210.428, 0.00289283/step, 9.64278e-05 hours remaining, 209.300781 MB of memory in use. ENERGY: 70080 490.0032 1534.6947 1856.5398 82.1390 -246113.8150 27385.2984 91.1346 0.0000 19590.6577 -195083.3475 171.0901 -214674.0052 -195023.1592 171.1260 19.0539 54.8634 530719.8055 -33.7063 -34.0547 PRESSURE: 70120 -35.6944 183.52 -218.236 165.72 81.4535 -96.7684 -36.114 -114.61 81.0135 GPRESSURE: 70120 17.2112 223.398 -244.221 106.618 101.958 -61.9972 -9.11317 -141.401 119.471 PRESSAVG: 70120 -20.8182 74.9862 -121.127 41.4798 -63.2313 19.9124 45.4009 35.116 48.2818 GPRESSAVG: 70120 -21.1372 77.9808 -129.088 30.54 -62.2575 24.0022 51.7935 32.3037 46.8467 TIMING: 70120 CPU: 210.543, 0.00287454/step Wall: 210.543, 0.00287454/step, 6.38787e-05 hours remaining, 209.300781 MB of memory in use. ENERGY: 70120 503.2745 1503.9718 1852.7193 79.1839 -246164.1771 27439.8117 83.9330 0.0000 19625.8977 -195075.3853 171.3978 -214701.2830 -195014.5757 171.3540 42.2575 79.5467 530280.9829 -11.9226 -12.1826 PRESSURE: 70160 60.2623 -37.4644 -193.015 -7.01804 -149.493 18.7283 -1.23917 37.4609 139.617 GPRESSURE: 70160 142.428 6.149 -116.674 22.2456 -148.377 10.6273 -21.4126 51.1131 165.918 PRESSAVG: 70160 -9.80725 60.8902 -167.915 68.5339 -21.3161 -20.3893 23.3254 -31.7685 96.757 GPRESSAVG: 70160 -10.133 59.7266 -167.067 74.3441 -23.2574 -20.832 23.1444 -28.6145 99.051 TIMING: 70160 CPU: 210.66, 0.00291819/step Wall: 210.66, 0.00291819/step, 3.24243e-05 hours remaining, 209.300781 MB of memory in use. ENERGY: 70160 476.4459 1521.4941 1849.4705 80.5653 -246137.3134 27355.2429 91.4540 0.0000 19737.8788 -195024.7619 172.3758 -214762.6407 -194964.2774 171.7813 16.7956 53.3232 530035.5738 21.8779 21.8869 PRESSURE: 70200 65.4963 -160.005 -142.335 -103.614 80.3708 34.3725 -27.095 50.29 2.5572 GPRESSURE: 70200 99.6257 -156.63 -102.951 -112.274 90.6164 89.8021 -57.122 40.937 73.2576 PRESSAVG: 70200 50.3313 -74.8181 -93.3266 -30.2131 -103.627 45.8162 72.3735 65.8779 13.83 GPRESSAVG: 70200 49.4951 -76.8747 -92.566 -30.3794 -102.26 43.022 76.8951 70.234 13.8828 TIMING: 70200 CPU: 210.774, 0.00285827/step Wall: 210.774, 0.00285827/step, 0 hours remaining, 209.300781 MB of memory in use. ENERGY: 70200 483.7229 1517.7900 1853.8707 76.3592 -246132.5034 27420.8349 92.2169 0.0000 19691.0699 -194996.6389 171.9670 -214687.7088 -194936.4949 171.8702 49.4748 87.8332 530230.2118 -13.1551 -12.9607 TCL: Setting parameter langevintemp to 176 TCL: Setting parameter langevinpistontemp to 176 TCL: Running for 600 steps PRESSURE: 70200 61.5495 -158.622 -143.708 -102.231 83.8315 31.465 -28.4686 47.3827 6.70175 GPRESSURE: 70200 99.3392 -156.717 -102.761 -112.362 90.4011 89.8033 -56.9318 40.9385 73.6635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 70200 483.7229 1517.7900 1853.8707 76.3592 -246132.5037 27420.8350 92.2169 0.0000 19690.4815 -194997.2275 171.9619 -214687.7091 -194937.0345 171.9619 50.6943 87.8013 530230.2118 50.6943 87.8013 PRESSURE: 70240 -164.302 -13.8979 75.8386 38.9982 -176.815 54.2113 47.9975 113.998 -270.753 GPRESSURE: 70240 -124.98 14.8452 51.9404 -5.76625 -146.36 22.5417 73.5831 126.65 -239.674 PRESSAVG: 70240 54.0802 -15.8366 8.11919 43.2807 111.978 53.1091 42.5982 88.9034 -124.02 GPRESSAVG: 70240 51.7453 -8.05817 13.2732 41.8812 114.678 57.6183 35.1978 83.4056 -125.455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70240 CPU: 210.896, 0.0028746/step Wall: 210.896, 0.0028746/step, 0.000447161 hours remaining, 209.300781 MB of memory in use. ENERGY: 70240 512.3196 1528.0269 1866.1513 78.6814 -245749.9459 27016.2903 98.0420 0.0000 19663.8472 -194986.5873 171.7293 -214650.4345 -194919.7995 171.5134 -203.9567 -170.3378 530731.7020 14.0126 13.6562 PRESSURE: 70280 -53.9737 -34.9074 69.0306 -58.0363 24.5786 -42.977 -8.92981 22.4603 95.0963 GPRESSURE: 70280 10.7795 -27.5325 50.6117 -46.9496 46.6509 -75.7953 20.5954 108.313 129.53 PRESSAVG: 70280 121.17 -21.8774 46.9181 -4.42619 -86.7453 6.0782 -11.2955 73.2114 -21.3098 GPRESSAVG: 70280 122.786 -26.0611 43.2862 1.52053 -86.6237 0.527693 -6.72331 76.1185 -22.2991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70280 CPU: 211.011, 0.00288488/step Wall: 211.011, 0.00288488/step, 0.000416705 hours remaining, 209.300781 MB of memory in use. ENERGY: 70280 500.1833 1487.7231 1857.1555 73.0097 -246183.2151 27533.4074 92.8002 0.0000 19706.2730 -194932.6629 172.0998 -214638.9359 -194870.4651 171.9066 21.9004 62.3200 530178.6381 4.3716 4.6212 PRESSURE: 70320 135.287 88.1865 36.8495 10.1976 50.4885 55.5839 -75.286 86.916 -115.914 GPRESSURE: 70320 162.015 81.8849 31.7379 18.4488 76.2289 -48.676 -36.7857 105.412 -54.5511 PRESSAVG: 70320 -81.2564 88.8938 91.4679 23.8442 68.1073 -2.11798 -4.15358 47.4367 -46.0781 GPRESSAVG: 70320 -76.5671 94.3824 93.7849 17.8489 62.2576 2.97301 1.2473 41.956 -45.5317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70320 CPU: 211.127, 0.00289797/step Wall: 211.127, 0.00289797/step, 0.000386397 hours remaining, 209.300781 MB of memory in use. ENERGY: 70320 502.7548 1479.8311 1847.0130 78.1203 -246082.3176 27446.8894 96.8441 0.0000 19717.0360 -194913.8289 172.1938 -214630.8649 -194851.4534 172.3673 23.2870 61.2310 530576.0608 -19.7424 -19.9471 PRESSURE: 70360 -74.4622 183.73 24.5282 136.181 48.5541 109.273 -8.98179 59.7973 -359.134 GPRESSURE: 70360 -9.21954 214.312 95.072 129.749 107.454 124.366 -13.714 29.1049 -363.172 PRESSAVG: 70360 114.509 53.4836 124.98 -14.4353 47.5759 -78.3093 43.8071 -94.4789 -77.9866 GPRESSAVG: 70360 109.956 47.7602 125.205 -11.9476 49.0984 -77.3751 39.9162 -94.4823 -74.2645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70360 CPU: 211.244, 0.00291891/step Wall: 211.244, 0.00291892/step, 0.000356756 hours remaining, 209.300781 MB of memory in use. ENERGY: 70360 524.1594 1524.9392 1865.2019 87.8863 -245931.3895 27248.5375 95.7142 0.0000 19666.8153 -194918.1356 171.7552 -214584.9510 -194855.3626 172.2000 -128.3475 -88.3126 530761.8967 28.0327 28.2632 PRESSURE: 70400 -55.6589 -40.9978 83.7078 -71.635 -32.7039 -74.6578 91.0626 -115.706 -10.0929 GPRESSURE: 70400 -40.451 -97.5222 110.257 13.2274 19.0818 -109.284 -17.185 -111.373 41.1628 PRESSAVG: 70400 -55.5165 64.8385 3.02797 30.1798 53.426 64.6494 -9.94919 23.3703 -84.7203 GPRESSAVG: 70400 -53.5934 63.8202 6.03489 31.0052 52.709 63.4975 -22.7291 24.1627 -86.9514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70400 CPU: 211.361, 0.00292333/step Wall: 211.361, 0.00292333/step, 0.000324814 hours remaining, 209.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70400 509.0985 1481.3374 1874.1098 90.5752 -245979.7782 27451.6668 87.7226 0.0000 19585.1843 -194900.0835 171.0423 -214485.2678 -194837.1382 172.2112 -32.8185 6.5979 530663.0592 -28.9369 -29.2786 PRESSURE: 70440 -12.7582 32.3966 85.2098 -18.5032 1.22516 -13.7176 72.0761 -10.8042 -341.07 GPRESSURE: 70440 41.905 -34.312 150.344 -16.1824 -50.4174 -13.2578 66.4116 7.85322 -224.011 PRESSAVG: 70440 67.8273 37.4714 29.1866 0.784827 12.6941 -13.876 40.5305 -36.489 -21.1933 GPRESSAVG: 70440 72.8929 33.6823 25.069 -0.235855 14.7916 -8.53592 44.7609 -33.8104 -26.8997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70440 CPU: 211.48, 0.00298013/step Wall: 211.48, 0.00298013/step, 0.000298013 hours remaining, 209.308594 MB of memory in use. ENERGY: 70440 512.2046 1500.2303 1862.3504 75.2576 -245810.2166 27204.6207 87.8264 0.0000 19613.7134 -194954.0132 171.2914 -214567.7266 -194895.7755 171.8004 -117.5343 -77.5079 530504.5016 19.7760 20.2616 PRESSURE: 70480 403.709 -127.137 -39.8549 -128.589 459.393 -80.3046 -96.0216 -36.9549 58.4482 GPRESSURE: 70480 434.776 -44.9913 -105.829 -169.363 507.453 -13.5238 -36.1429 -70.4606 94.1286 PRESSAVG: 70480 84.5006 -52.9836 6.01495 -81.864 36.9715 -28.9315 -40.8745 1.64054 -69.1569 GPRESSAVG: 70480 78.7794 -49.897 -3.81605 -86.6247 38.9177 -34.3378 -36.4178 4.37548 -66.5554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70480 CPU: 211.596, 0.00288857/step Wall: 211.596, 0.00288857/step, 0.000256762 hours remaining, 209.308594 MB of memory in use. ENERGY: 70480 500.0094 1506.3396 1848.4113 83.6455 -246200.4727 27645.9745 83.9242 0.0000 19607.9933 -194924.1747 171.2415 -214532.1680 -194863.4862 171.3843 307.1834 345.4524 529363.1582 17.4384 17.0473 PRESSURE: 70520 -92.6432 -144.432 86.553 -72.98 -233.97 98.0576 38.8952 139.325 -11.0925 GPRESSURE: 70520 -76.0564 -174.32 59.2621 -47.4343 -261.165 131.789 37.0625 108.31 115.265 PRESSAVG: 70520 6.21082 -168.144 85.0063 -134.955 51.946 5.36402 31.2945 37.0396 -89.2218 GPRESSAVG: 70520 9.03725 -164.224 87.8768 -132.782 50.6325 5.07661 25.8375 37.4644 -89.4789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70520 CPU: 211.711, 0.00287742/step Wall: 211.711, 0.00287742/step, 0.000223799 hours remaining, 209.308594 MB of memory in use. ENERGY: 70520 527.6629 1493.7640 1848.0139 69.6732 -245838.8951 27165.1473 92.5129 0.0000 19765.0609 -194877.0600 172.6132 -214642.1209 -194817.4861 172.0189 -112.5687 -73.9857 530289.3799 -10.3550 -9.9364 PRESSURE: 70560 -42.6393 20.643 23.8454 90.1444 6.85761 -106.204 55.916 -14.4608 -2.16059 GPRESSURE: 70560 33.8854 74.7294 52.5833 21.8133 19.6638 -168.986 27.8596 67.0065 31.1261 PRESSAVG: 70560 6.10027 -97.1667 30.5978 -18.4208 -7.97778 0.41588 18.11 75.3799 32.5947 GPRESSAVG: 70560 5.33508 -96.3064 39.3787 -22.4688 -10.1015 1.32942 16.5001 75.1642 35.4044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70560 CPU: 211.826, 0.0028832/step Wall: 211.826, 0.0028832/step, 0.000192213 hours remaining, 209.308594 MB of memory in use. ENERGY: 70560 493.6565 1506.5597 1862.2797 76.5244 -245830.9793 27223.7568 91.8567 0.0000 19747.5966 -194828.7490 172.4607 -214576.3455 -194771.7438 171.9706 -12.6474 28.2251 530505.3455 10.2391 10.2127 PRESSURE: 70600 -137.504 102.028 12.6777 135.991 -198.989 13.6374 110.396 24.1389 -287.665 GPRESSURE: 70600 -100.537 104.848 94.3955 167.55 -158.184 72.9138 94.9858 -31.0987 -240.408 PRESSAVG: 70600 19.807 -39.9844 -13.6647 17.3293 5.34505 -1.41881 52.0945 66.0999 7.39717 GPRESSAVG: 70600 20.7895 -43.6856 -11.917 20.0887 6.94337 1.44274 54.204 66.5347 4.70488 TIMING: 70600 CPU: 211.941, 0.00287517/step Wall: 211.941, 0.00287517/step, 0.000159732 hours remaining, 209.308594 MB of memory in use. ENERGY: 70600 503.5329 1479.3758 1858.9587 73.0095 -245602.3165 27075.4840 96.1400 0.0000 19684.2231 -194831.5925 171.9072 -214515.8156 -194768.3063 172.3090 -208.0527 -166.3765 531406.2972 10.8497 10.8126 PRESSURE: 70640 -14.6378 -120.126 -111.96 -103.24 -164.962 -4.44071 -46.0437 -74.3811 12.8748 GPRESSURE: 70640 13.6939 -184.187 -62.8567 -68.881 -109.528 46.3445 -93.4394 -88.58 50.5534 PRESSAVG: 70640 -80.1799 21.2769 -80.1588 35.9368 25.3393 -5.2004 7.05556 -48.6567 37.8133 GPRESSAVG: 70640 -82.9503 20.546 -88.1693 36.5635 26.4742 -17.4603 13.8711 -48.7195 40.0592 TIMING: 70640 CPU: 212.057, 0.00288987/step Wall: 212.057, 0.00288987/step, 0.000128439 hours remaining, 209.308594 MB of memory in use. ENERGY: 70640 535.2461 1505.7024 1870.0283 72.4922 -245979.6932 27367.8993 92.8564 0.0000 19711.5975 -194823.8710 172.1463 -214535.4684 -194762.4019 171.9756 -55.5750 -15.0934 530340.4806 -5.6758 -5.4723 PRESSURE: 70680 -145.128 57.2079 53.2134 100.839 -180.74 83.638 81.5197 -32.8073 -176.337 GPRESSURE: 70680 -67.8981 47.5426 48.5452 64.1258 -222.538 74.6253 34.5458 -33.0532 -97.7171 PRESSAVG: 70680 -38.7311 -32.2447 -11.6998 0.913495 -36.806 58.7819 45.4367 -29.0733 3.66127 GPRESSAVG: 70680 -39.1391 -31.9783 -8.51713 1.11825 -36.1827 68.6627 42.8041 -38.1433 5.0788 TIMING: 70680 CPU: 212.172, 0.00288644/step Wall: 212.172, 0.00288644/step, 9.62147e-05 hours remaining, 209.308594 MB of memory in use. ENERGY: 70680 495.9744 1483.1075 1855.5038 83.1035 -245618.9728 27021.0455 89.2282 0.0000 19834.3348 -194756.6752 173.2182 -214591.0100 -194698.8238 172.2083 -167.4019 -129.3846 531521.8783 -23.9586 -23.4143 PRESSURE: 70720 -222.568 -107.102 6.10154 -70.3608 -292.193 189.942 -47.1021 82.3648 -135.891 GPRESSURE: 70720 -179.856 -118.659 9.15284 -76.2231 -221.119 197.229 44.8353 53.7019 -136.49 PRESSAVG: 70720 33.0647 -115.396 38.3047 -78.9418 24.6446 88.7935 10.4466 -31.3807 11.8129 GPRESSAVG: 70720 33.1371 -106.299 44.5868 -81.6859 29.3103 82.8497 9.12484 -25.409 6.19288 TIMING: 70720 CPU: 212.289, 0.00291887/step Wall: 212.289, 0.00291887/step, 6.48638e-05 hours remaining, 209.308594 MB of memory in use. ENERGY: 70720 523.4076 1505.0927 1860.1786 86.2510 -245584.1719 27104.5786 87.2096 0.0000 19663.0706 -194754.3832 171.7225 -214417.4538 -194697.1430 172.6181 -216.8840 -179.1549 531367.4188 23.1741 22.8801 PRESSURE: 70760 241.447 -128.11 17.2146 -102.513 116.491 -17.9429 -55.2612 -87.811 141.212 GPRESSURE: 70760 312.975 -99.0539 50.1569 -132.534 146.365 -15.1544 -74.0212 -87.0834 155.256 PRESSAVG: 70760 -47.9419 9.91803 47.7817 47.8646 56.9908 154.379 -8.13183 61.4068 -25.3666 GPRESSAVG: 70760 -49.8643 -3.26464 40.6069 53.3322 53.7339 149.888 -4.3709 64.8056 -19.5489 TIMING: 70760 CPU: 212.404, 0.00288739/step Wall: 212.404, 0.00288739/step, 3.20821e-05 hours remaining, 209.308594 MB of memory in use. ENERGY: 70760 493.8606 1504.3698 1857.9611 76.3722 -246054.7853 27456.9359 85.7151 0.0000 19903.4725 -194676.0980 173.8220 -214579.5705 -194617.9552 173.0572 166.3834 204.8652 530184.2257 -5.4392 -5.2265 PRESSURE: 70800 2.96008 -115.444 116.363 -157.749 93.9191 105.102 71.6198 6.13368 -284.08 GPRESSURE: 70800 66.1946 -113.565 141.078 -145.942 109.728 82.3688 63.3529 -5.16314 -242.054 PRESSAVG: 70800 55.6402 -27.5417 65.9338 -34.4475 -24.2543 99.5857 0.519581 9.56512 -39.2903 GPRESSAVG: 70800 58.138 -22.1107 70.5095 -35.6668 -26.452 103.805 -1.35707 12.0235 -39.5423 TIMING: 70800 CPU: 212.52, 0.00288118/step Wall: 212.52, 0.00288118/step, 0 hours remaining, 209.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70800 518.8851 1516.1072 1844.4815 77.4064 -245518.5737 27090.2330 87.7779 0.0000 19720.0596 -194663.6231 172.2202 -214383.6827 -194602.3090 172.7599 -62.4004 -22.0440 530948.7939 -2.6348 -2.6188 TCL: Setting parameter langevintemp to 177 TCL: Setting parameter langevinpistontemp to 177 TCL: Running for 600 steps PRESSURE: 70800 9.42035 -114.912 113.79 -157.217 92.2273 108.366 69.0458 9.39851 -283.897 GPRESSURE: 70800 66.5805 -113.231 141.008 -145.608 109.68 82.2429 63.283 -5.28868 -242.018 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 518.8851 1516.1072 1844.4815 77.4064 -245518.5736 27090.2329 87.7779 0.0000 19719.4595 -194664.2232 172.2149 -214383.6826 -194604.1703 172.2149 -60.7497 -21.9192 530948.7939 -60.7497 -21.9192 PRESSURE: 70840 -134.219 175.378 -156.532 163.208 -22.5066 52.1575 -147.038 -75.5299 -53.7825 GPRESSURE: 70840 -37.8541 156.241 -86.6254 128.144 -15.4738 105.574 -205.855 -115.995 -39.9576 PRESSAVG: 70840 -23.2 6.72494 67.2507 -23.4197 152.487 102.178 47.6165 -20.1321 -84.9237 GPRESSAVG: 70840 -21.1991 8.66226 67.8422 -20.8003 153.918 103.622 43.5242 -28.0701 -87.358 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70840 CPU: 212.643, 0.00291795/step Wall: 212.643, 0.00291796/step, 0.000453904 hours remaining, 209.308594 MB of memory in use. ENERGY: 70840 499.9385 1490.1184 1865.9423 80.7788 -245616.9195 27243.0340 87.8506 0.0000 19717.0503 -194632.2067 172.1939 -214349.2569 -194571.4062 172.6054 -70.1694 -31.0952 530889.8641 14.7879 15.1201 PRESSURE: 70880 113.53 -82.01 -11.8505 -65.2275 -23.6582 169.017 1.64545 123.23 -256.45 GPRESSURE: 70880 158.717 -19.0563 -91.776 -89.8945 22.1199 143.415 -20.2398 154.022 -213.921 PRESSAVG: 70880 35.1904 93.1566 -77.9887 98.982 -10.7011 88.7437 -57.6163 20.8873 -63.3791 GPRESSAVG: 70880 36.0657 86.2315 -82.1518 97.1668 -8.22318 89.4977 -52.597 20.6753 -65.4809 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70880 CPU: 212.759, 0.00288872/step Wall: 212.759, 0.00288872/step, 0.000417259 hours remaining, 209.308594 MB of memory in use. ENERGY: 70880 477.2325 1504.8547 1842.2990 75.7017 -245654.7400 27123.1397 97.9939 0.0000 19972.7587 -194560.7597 174.4271 -214533.5185 -194498.2007 173.4209 -55.5263 -11.0281 530819.4008 -12.9633 -12.5461 PRESSURE: 70920 164.545 -3.38634 29.923 36.3112 243.911 -53.2801 62.4788 -117.247 302.66 GPRESSURE: 70920 196.361 26.675 76.7816 15.8536 283.554 -65.4219 13.5862 -133.766 356.503 PRESSAVG: 70920 47.7228 68.8445 -39.3571 98.2608 -36.4484 6.17762 -13.2911 -60.7127 -24.6243 GPRESSAVG: 70920 46.9092 68.7344 -37.0131 105.987 -37.1953 1.49814 -15.0989 -59.0566 -22.592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70920 CPU: 212.874, 0.00287633/step Wall: 212.874, 0.00287633/step, 0.000383511 hours remaining, 209.308594 MB of memory in use. ENERGY: 70920 517.8695 1515.2941 1844.8052 70.3732 -246038.5871 27632.1155 96.4149 0.0000 19787.1978 -194574.5168 172.8065 -214361.7146 -194514.7517 173.3784 237.0389 278.8060 530014.6889 -4.4500 -4.2927 PRESSURE: 70960 292.885 69.9569 -183.559 121.614 -17.3285 158.633 -168.464 60.212 96.1459 GPRESSURE: 70960 314.435 77.6128 -208.261 122.355 23.6104 132.337 -259.446 69.8271 152.155 PRESSAVG: 70960 -19.8086 -68.8106 17.36 -18.4326 -102.377 -7.85221 42.5028 -79.7309 142.545 GPRESSAVG: 70960 -14.4324 -64.7067 14.2762 -24.5967 -105.476 -3.48465 35.493 -77.0785 139.989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70960 CPU: 212.989, 0.00287673/step Wall: 212.989, 0.00287673/step, 0.000351601 hours remaining, 209.308594 MB of memory in use. ENERGY: 70960 508.5297 1500.9120 1847.2819 79.9537 -245835.6187 27382.4458 91.1293 0.0000 19880.9801 -194544.3862 173.6255 -214425.3664 -194483.0662 172.9636 123.9008 163.4003 530600.0249 6.7863 6.6936 PRESSURE: 71000 -241.596 45.5628 108.734 68.7646 -90.0486 63.9494 74.0135 -64.8184 -37.348 GPRESSURE: 71000 -233.059 49.3006 115.817 67.2205 -73.6339 118.46 38.1834 -78.3229 48.4136 PRESSAVG: 71000 18.0225 22.5157 -30.1208 55.6351 24.7131 152.568 -44.3782 27.7383 -10.4459 GPRESSAVG: 71000 12.9225 27.9326 -27.8431 52.7618 22.273 152.381 -44.6803 27.4041 -2.17502 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71000 CPU: 213.107, 0.00294759/step Wall: 213.107, 0.00294759/step, 0.00032751 hours remaining, 209.308594 MB of memory in use. ENERGY: 71000 485.6987 1504.3044 1859.4359 74.8346 -245387.7642 27060.3185 95.0144 0.0000 19806.1044 -194502.0532 172.9716 -214308.1576 -194437.5436 172.7058 -122.9976 -86.0930 531452.4090 10.7633 11.0068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71040 120.975 -46.0663 24.9426 -12.9241 -132.677 69.9742 -84.7661 68.1251 12.3701 GPRESSURE: 71040 175.127 -86.0158 13.7733 -44.6048 -79.4114 37.0803 -55.9064 126.275 19.1654 PRESSAVG: 71040 72.6498 44.035 114.195 70.4924 -60.6939 142.991 40.0332 68.2961 22.5237 GPRESSAVG: 71040 69.7595 33.92 109.07 75.3247 -58.3969 143.858 43.515 63.6179 24.0016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71040 CPU: 213.535, 0.0107039/step Wall: 213.535, 0.0107039/step, 0.00107039 hours remaining, 209.433594 MB of memory in use. ENERGY: 71040 527.0853 1491.8784 1855.9976 77.8156 -245871.3856 27478.0721 91.4354 0.0000 19857.1968 -194491.9045 173.4178 -214349.1012 -194435.3085 173.1103 0.2227 38.2935 530694.2487 11.4932 11.7880 PRESSURE: 71080 -301.245 42.8907 170.827 77.9334 -197.229 120.505 24.3158 196.919 -103.89 GPRESSURE: 71080 -230.109 -9.79791 124.24 77.9661 -197.625 80.2823 9.4614 169.75 -61.8201 PRESSAVG: 71080 1.9242 -49.7104 12.0378 -16.5815 -106.319 20.7134 -106.677 62.97 67.4048 GPRESSAVG: 71080 4.75064 -45.2025 15.215 -28.6331 -104.122 20.5163 -102.439 64.1001 61.354 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71080 CPU: 213.653, 0.00295587/step Wall: 213.653, 0.00295587/step, 0.000262744 hours remaining, 209.437500 MB of memory in use. ENERGY: 71080 534.2905 1495.9949 1879.0445 79.6122 -245571.9264 27128.0012 91.0469 0.0000 19907.8039 -194456.1323 173.8598 -214363.9361 -194393.5024 173.5985 -200.7881 -163.1848 531140.0756 -12.3300 -12.6724 PRESSURE: 71120 -44.8389 -15.6378 53.2552 26.0006 -108.145 -140.001 -66.161 -6.58696 -161.657 GPRESSURE: 71120 32.7907 0.903628 55.9179 82.7085 -72.3494 -113.46 -73.1424 14.5239 -165.157 PRESSAVG: 71120 65.8622 32.1721 90.6662 71.2082 -84.5866 21.3974 -50.1094 135.438 59.2813 GPRESSAVG: 71120 67.1792 28.2107 92.8083 79.2462 -83.8403 21.2107 -53.4735 140.453 58.1098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71120 CPU: 213.769, 0.00290718/step Wall: 213.769, 0.00290718/step, 0.000226114 hours remaining, 209.437500 MB of memory in use. ENERGY: 71120 522.5271 1481.6385 1843.4247 84.5597 -245448.0117 27146.3086 92.5545 0.0000 19841.4852 -194435.5133 173.2806 -214276.9985 -194373.3269 173.5690 -104.8803 -68.2384 530783.4052 13.5190 13.8162 PRESSURE: 71160 -153.796 63.6149 -45.1242 52.9026 -34.6948 35.8336 -113.912 107.477 -364.499 GPRESSURE: 71160 -156.488 82.1324 -65.939 68.7765 3.55106 39.8258 -103.04 104.772 -299.695 PRESSAVG: 71160 23.2517 -68.0207 -6.61586 -47.2558 -6.00797 -61.2668 -102.973 37.1117 -111.848 GPRESSAVG: 71160 20.9621 -70.2499 -6.3209 -43.4168 -1.1473 -58.6929 -110.401 31.0223 -114.452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71160 CPU: 213.886, 0.00292536/step Wall: 213.886, 0.00292536/step, 0.000195024 hours remaining, 209.437500 MB of memory in use. ENERGY: 71160 517.5967 1481.6818 1839.7697 75.7067 -245470.0236 27111.0639 96.5208 0.0000 19891.8387 -194455.8452 173.7204 -214347.6839 -194392.3698 173.4650 -184.3299 -150.8773 530796.5943 -31.5347 -31.5458 PRESSURE: 71200 212.128 -48.1313 -43.268 -74.4625 203.977 -147.163 -56.6761 -121.013 6.25621 GPRESSURE: 71200 256.874 -106.198 -38.3713 -55.0563 253.6 -104.392 2.29367 -127.047 22.0567 PRESSAVG: 71200 23.988 -1.29206 -21.7236 -26.1939 -129.966 -39.4971 -69.2465 12.4116 53.958 GPRESSAVG: 71200 20.8335 -4.33722 -22.6956 -24.4933 -133.111 -41.2847 -63.6698 16.0855 60.3164 TIMING: 71200 CPU: 214.002, 0.00289988/step Wall: 214.002, 0.00289988/step, 0.000161104 hours remaining, 209.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 71200 515.1682 1464.2690 1850.7053 74.5433 -245581.0429 27332.2306 90.8266 0.0000 19796.7589 -194456.5411 172.8900 -214253.3000 -194390.4131 174.2045 140.7870 177.5103 529957.1612 -17.3400 -17.3202 PRESSURE: 71240 -145.325 -31.1548 -74.329 -30.6 -200.674 -210.841 -68.8942 -174.077 -159.443 GPRESSURE: 71240 -85.7702 -7.8146 -36.3305 -23.3081 -206.32 -150.225 -139.592 -175.719 -105.45 PRESSAVG: 71240 1.244 31.7527 -29.3151 11.4443 -7.22482 -64.7599 -27.2797 -43.0825 -14.9128 GPRESSAVG: 71240 7.38974 40.6494 -30.0212 8.26055 -8.06541 -66.1532 -22.5173 -42.1551 -20.1512 TIMING: 71240 CPU: 214.119, 0.00291363/step Wall: 214.119, 0.00291363/step, 0.000129495 hours remaining, 209.437500 MB of memory in use. ENERGY: 71240 511.9185 1484.1164 1865.7831 80.8084 -245245.2522 26932.5171 91.2002 0.0000 19812.8933 -194466.0153 173.0309 -214278.9085 -194403.4979 172.8672 -168.4808 -132.5134 530524.6985 -6.9645 -6.9423 PRESSURE: 71280 -12.8321 28.731 13.0637 52.1734 -20.5062 -153.385 63.1309 -104.989 225.733 GPRESSURE: 71280 -5.39066 51.9457 30.5175 13.5168 29.8512 -134.975 70.3119 -71.35 275.162 PRESSAVG: 71280 -17.5156 -67.0358 43.7093 -48.3974 81.2079 -160.135 58.8678 -104.579 49.7682 GPRESSAVG: 71280 -22.5222 -65.9607 41.9049 -53.3126 81.4948 -160.301 54.3173 -108.779 54.0363 TIMING: 71280 CPU: 214.235, 0.00289544/step Wall: 214.235, 0.00289544/step, 9.65145e-05 hours remaining, 209.437500 MB of memory in use. ENERGY: 71280 503.3186 1439.0037 1864.4994 77.7991 -245561.5721 27249.4862 94.7969 0.0000 19927.4163 -194405.2518 174.0311 -214332.6682 -194342.9636 173.5981 64.1315 99.8741 530180.3879 37.8202 37.6696 PRESSURE: 71320 100.391 -78.7044 -164.52 -19.3103 213.864 -40.0761 -96.6327 -49.4726 212.689 GPRESSURE: 71320 135.603 -78.5941 -167.223 11.6593 241.189 -67.6802 -106.333 -190.015 261.163 PRESSAVG: 71320 -54.1149 -55.9881 -31.6716 -19.6162 -46.2113 -26.6186 42.3924 -7.21196 121.732 GPRESSAVG: 71320 -48.1653 -56.858 -30.285 -14.2439 -48.6261 -26.9547 46.5176 -8.14328 118.023 TIMING: 71320 CPU: 214.349, 0.0028666/step Wall: 214.349, 0.0028666/step, 6.37023e-05 hours remaining, 209.437500 MB of memory in use. ENERGY: 71320 504.0869 1484.2997 1866.1009 83.2312 -245790.1589 27448.1885 94.2018 0.0000 19856.9524 -194453.0975 173.4157 -214310.0500 -194389.3849 173.3560 175.6482 212.6519 529635.8802 7.1353 7.0771 PRESSURE: 71360 211.115 -114.545 -194.086 -22.7531 151.342 -30.154 -70.5872 -66.5488 68.4652 GPRESSURE: 71360 211.835 -126.401 -230.734 18.1963 201.037 -27.9015 -52.0808 -5.59028 129.164 PRESSAVG: 71360 14.3393 -64.2865 -110.998 14.6992 45.5482 -87.9927 -12.5784 -113.258 -41.8046 GPRESSAVG: 71360 12.3923 -71.5818 -114.454 19.5079 44.4486 -89.9678 -15.2974 -110.778 -37.5697 TIMING: 71360 CPU: 214.465, 0.00288362/step Wall: 214.465, 0.00288362/step, 3.20403e-05 hours remaining, 209.437500 MB of memory in use. ENERGY: 71360 512.1631 1516.2670 1842.6488 82.0972 -245740.0965 27494.5316 90.9829 0.0000 19777.1845 -194424.2214 172.7191 -214201.4059 -194360.7560 173.4001 143.6409 180.6787 529802.7436 6.0276 6.4237 PRESSURE: 71400 -196.663 11.0331 -201.908 86.325 93.9256 -31.8965 -85.9065 4.20454 -2.79559 GPRESSURE: 71400 -180.691 46.3524 -195.206 98.1515 179.587 -11.7571 -63.0413 -38.1271 4.4292 PRESSAVG: 71400 5.49194 -61.3073 -116.942 25.2614 -29.1786 -13.4391 10.6011 -26.9805 49.7155 GPRESSAVG: 71400 2.39809 -51.1099 -110.787 16.727 -21.8071 -15.2138 12.401 -19.8233 47.2151 TIMING: 71400 CPU: 214.581, 0.00290198/step Wall: 214.581, 0.00290198/step, 0 hours remaining, 209.437500 MB of memory in use. ENERGY: 71400 512.7087 1472.9187 1869.1808 84.1922 -245635.8141 27234.7081 91.7992 0.0000 19979.0266 -194391.2798 174.4818 -214370.3064 -194328.3777 173.6242 -35.1776 1.1083 530560.8861 8.6763 9.2687 TCL: Setting parameter langevintemp to 178 TCL: Setting parameter langevinpistontemp to 178 TCL: Running for 600 steps PRESSURE: 71400 -198.115 10.8806 -205.941 86.1725 95.6979 -32.6795 -89.9391 3.4214 -4.29003 GPRESSURE: 71400 -181.082 46.0733 -195.403 97.8723 179.856 -11.7028 -63.2381 -38.0729 4.32088 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 71400 512.7087 1472.9187 1869.1808 84.1922 -245635.8140 27234.7082 91.7992 0.0000 19978.4264 -194391.8798 174.4766 -214370.3062 -194329.4310 174.4766 -35.5691 1.0316 530560.8861 -35.5691 1.0316 PRESSURE: 71440 77.4827 -204.084 -80.7011 -175.323 80.1713 21.0689 -68.4359 83.0929 60.2149 GPRESSURE: 71440 106.593 -213.591 -62.1934 -157.447 119.182 -13.9574 26.9126 109.176 93.2215 PRESSAVG: 71440 -123.684 -71.1279 -121.745 -13.1639 53.1426 -22.9172 -47.6804 28.543 73.2801 GPRESSAVG: 71440 -122.672 -72.2799 -128.615 -6.35586 52.8937 -18.3332 -41.5065 28.262 72.2849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71440 CPU: 214.704, 0.00290259/step Wall: 214.704, 0.00290259/step, 0.000451514 hours remaining, 209.437500 MB of memory in use. ENERGY: 71440 532.8586 1500.0588 1862.3259 81.5072 -245662.2354 27377.4807 90.5847 0.0000 19944.1046 -194273.3148 174.1768 -214217.4194 -194206.6400 174.0368 72.6230 106.3320 530512.6733 0.9130 0.8356 PRESSURE: 71480 -9.17067 36.062 5.70617 35.2544 -77.8554 79.1064 -34.7516 206.205 80.6212 GPRESSURE: 71480 1.07457 56.9078 13.7754 -3.43223 -20.518 60.5866 4.50809 219.385 126.661 PRESSAVG: 71480 -63.1198 -19.7908 -9.49418 -12.0084 -70.1897 13.6897 -31.0514 119.739 124.11 GPRESSAVG: 71480 -62.8553 -16.8175 -4.92802 -23.7134 -72.092 10.2739 -37.0308 122.819 125.159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71480 CPU: 214.82, 0.00291196/step Wall: 214.82, 0.00291196/step, 0.000420617 hours remaining, 209.437500 MB of memory in use. ENERGY: 71480 527.0171 1541.5773 1873.1035 74.0519 -245434.8740 27157.2263 92.2094 0.0000 19921.0104 -194248.6783 173.9751 -214169.6886 -194185.1456 174.3891 -2.1350 35.7391 530466.5202 -3.0665 -3.2629 PRESSURE: 71520 125.008 -60.8866 -9.25078 -78.7241 -118.135 7.97264 -91.3554 164.905 95.2241 GPRESSURE: 71520 150.216 -56.5398 3.43859 -74.466 -73.2215 29.8061 -38.894 135.109 142.406 PRESSAVG: 71520 -32.4287 9.15773 8.07631 -4.19057 -22.4399 3.95413 -60.8718 144.695 117.003 GPRESSAVG: 71520 -35.5134 7.31615 2.89663 -1.99072 -23.8185 0.260729 -61.0348 141.533 121.051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71520 CPU: 214.935, 0.00288049/step Wall: 214.935, 0.00288049/step, 0.000384066 hours remaining, 209.437500 MB of memory in use. ENERGY: 71520 513.0506 1512.7569 1853.9806 80.4617 -245388.3121 27149.6302 96.3402 0.0000 20027.3280 -194154.7639 174.9036 -214182.0919 -194091.3867 174.1335 34.0322 73.1334 530058.0018 20.7114 20.5731 PRESSURE: 71560 -62.8953 92.5251 -26.564 131.754 -99.4732 -97.4267 -18.0341 -22.5662 140.505 GPRESSURE: 71560 -15.5614 21.7255 -16.0848 210.454 -55.3584 -64.6477 59.3995 -0.308537 165.039 PRESSAVG: 71560 -10.8798 43.9247 48.8956 56.5013 -171.165 -34.419 8.21663 90.8931 241.726 GPRESSAVG: 71560 -7.91706 43.7641 52.5211 59.5729 -171.163 -26.4774 5.14027 84.8246 239.607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71560 CPU: 215.051, 0.00290044/step Wall: 215.051, 0.00290044/step, 0.000354499 hours remaining, 209.437500 MB of memory in use. ENERGY: 71560 536.6911 1494.0234 1857.5610 84.3147 -245413.8715 27208.9587 93.8720 0.0000 19989.4529 -194148.9978 174.5729 -214138.4507 -194091.8467 174.4969 -7.2878 31.3732 530106.1095 19.8936 20.1757 PRESSURE: 71600 -33.4799 57.9354 -109.543 172.66 -241.756 103.889 -63.0273 83.4236 -19.6755 GPRESSURE: 71600 -39.2086 -36.7704 -54.0891 244.817 -183.917 108.459 -38.2544 75.847 44.2139 PRESSAVG: 71600 -74.9775 66.0265 -45.7375 143.652 -41.181 25.4274 -10.8976 58.5035 186.452 GPRESSAVG: 71600 -74.182 56.1079 -43.8398 149.387 -38.0502 21.4166 -4.00576 62.538 182.854 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71600 CPU: 215.169, 0.00293984/step Wall: 215.169, 0.00293985/step, 0.000326649 hours remaining, 209.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 71600 505.2967 1545.1631 1883.2270 79.8986 -245223.8497 26918.0365 90.3641 0.0000 20021.6894 -194180.1743 174.8544 -214201.8637 -194114.0415 174.4504 -98.3039 -59.6373 530883.2999 23.4312 23.5406 PRESSURE: 71640 -246.849 -35.1906 -106.367 111.063 -229.607 182.4 -5.23367 38.1575 29.0533 GPRESSURE: 71640 -178.612 -40.1394 -153.751 114.397 -202.067 209.039 30.5397 92.4898 52.4078 PRESSAVG: 71640 8.3479 -37.9089 -100.609 98.8494 -142.481 120.331 -22.3885 21.9678 124.412 GPRESSAVG: 71640 9.87838 -31.2281 -98.3762 87.9549 -147.857 127.159 -27.1253 12.9711 129.358 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71640 CPU: 215.285, 0.00289428/step Wall: 215.285, 0.00289428/step, 0.000289428 hours remaining, 209.437500 MB of memory in use. ENERGY: 71640 500.1089 1465.6869 1872.1334 81.9640 -245247.4082 26977.9138 90.1918 0.0000 20062.6038 -194196.8054 175.2117 -214259.4092 -194130.1150 174.7567 -149.1345 -109.4239 530648.6395 -3.2405 -2.8734 PRESSURE: 71680 197.659 -99.7286 -156.463 -15.0743 -0.306419 49.2551 -32.0457 -73.9654 435.848 GPRESSURE: 71680 201.579 -54.2537 -179.284 42.101 123.942 152.127 -54.9615 -133.954 427.657 PRESSAVG: 71680 -139.953 -65.0169 -119.818 52.9327 40.37 117.957 -7.83982 -18.3937 142.11 GPRESSAVG: 71680 -144.747 -64.0305 -117.648 57.6131 44.6278 111.629 -7.8895 -11.6213 143.644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71680 CPU: 215.401, 0.00289778/step Wall: 215.401, 0.00289778/step, 0.000257581 hours remaining, 209.437500 MB of memory in use. ENERGY: 71680 543.8413 1498.5430 1847.5392 77.4935 -245727.9126 27524.0028 96.9436 0.0000 20043.5068 -194096.0424 175.0449 -214139.5492 -194029.2219 174.9431 211.0668 251.0593 530013.4904 14.1757 14.5082 PRESSURE: 71720 26.1227 48.3577 -25.45 46.3707 62.718 -5.70059 82.3004 -106.497 -238.807 GPRESSURE: 71720 82.8716 25.8818 -1.62134 69.2326 97.7611 23.4254 36.1446 -99.1365 -204.3 PRESSAVG: 71720 12.0628 101.985 -190.72 143.663 40.738 107.293 -59.6751 1.38261 -17.6234 GPRESSAVG: 71720 14.6851 94.4536 -199.994 149.995 40.0859 110.779 -55.5954 6.56191 -19.4444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71720 CPU: 215.516, 0.00287551/step Wall: 215.516, 0.00287551/step, 0.000223651 hours remaining, 209.437500 MB of memory in use. ENERGY: 71720 504.5162 1505.8505 1838.4712 85.2537 -245077.6914 26951.0789 99.4500 0.0000 20023.9221 -194069.1488 174.8739 -214093.0709 -194004.8646 174.6399 -49.9889 -7.8891 530403.3971 11.7258 11.7756 PRESSURE: 71760 -149.033 137.365 -23.833 105.748 -33.1323 142.984 22.1039 32.8757 6.97147 GPRESSURE: 71760 -110.495 74.1358 6.28044 131.327 -20.5752 89.5584 -36.2794 68.5191 71.1953 PRESSAVG: 71760 20.829 35.5545 -23.9404 15.3174 48.5518 20.1839 47.5273 -98.693 0.577214 GPRESSAVG: 71760 25.5131 38.8079 -12.0883 6.45196 44.6035 16.5585 34.6838 -102.892 1.84111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71760 CPU: 215.63, 0.00286857/step Wall: 215.63, 0.00286857/step, 0.000191238 hours remaining, 209.437500 MB of memory in use. ENERGY: 71760 509.5760 1471.4034 1863.7968 76.4068 -245318.2540 27175.9187 95.2528 0.0000 20062.0377 -194063.8617 175.2068 -214125.8995 -194002.0550 174.6262 -58.3979 -19.9581 530331.3141 23.3193 23.9859 PRESSURE: 71800 -21.0288 100.518 -156.695 54.4452 67.9465 -101.926 -149.516 -74.902 -262.808 GPRESSURE: 71800 -26.8923 155.927 -127.182 78.5168 136.486 -77.9635 -170.404 -105.51 -205.184 PRESSAVG: 71800 -78.6083 97.4474 -121.962 60.0192 -43.6766 56.1478 -96.1947 24.9595 49.11 GPRESSAVG: 71800 -77.8603 105.281 -129.737 66.2621 -42.5216 57.3418 -86.6633 22.4725 48.2775 TIMING: 71800 CPU: 215.745, 0.00285988/step Wall: 215.745, 0.00285988/step, 0.000158882 hours remaining, 209.437500 MB of memory in use. ENERGY: 71800 535.9263 1447.0077 1856.8928 82.9306 -244974.5676 27088.7476 89.4894 0.0000 19813.1209 -194060.4523 173.0329 -213873.5733 -193998.1123 174.2018 -71.9635 -31.8635 530744.2165 -24.3917 -24.0348 PRESSURE: 71840 -34.9955 30.6901 -47.4834 -14.6099 45.4891 -181.054 -84.4578 -68.0208 -41.9643 GPRESSURE: 71840 5.49804 137.949 -46.0503 -88.1585 70.8295 -179.883 -85.092 -31.9009 4.22712 PRESSAVG: 71840 70.9977 65.4394 -63.421 9.88473 81.2486 -61.7888 -76.6503 11.2075 -109.081 GPRESSAVG: 71840 65.7462 62.8508 -62.7304 8.02345 84.219 -61.8602 -76.3178 16.4828 -106.994 TIMING: 71840 CPU: 215.861, 0.0029059/step Wall: 215.861, 0.0029059/step, 0.000129151 hours remaining, 209.437500 MB of memory in use. ENERGY: 71840 521.2483 1475.3686 1839.1337 72.1973 -245217.2374 27173.0525 86.5656 0.0000 20007.6831 -194041.9885 174.7321 -214049.6716 -193976.6982 174.6917 -10.4902 26.8516 530601.2267 14.3885 14.3236 PRESSURE: 71880 -83.9751 79.8941 -17.5012 85.9097 -140.092 148.924 -118.241 280.734 54.1126 GPRESSURE: 71880 -31.8444 32.598 -24.1753 110.329 -77.322 130.411 -89.9668 264.119 48.0008 PRESSAVG: 71880 -54.7768 55.8592 -54.0857 45.5808 36.7597 48.2318 -128.542 166.604 -71.0152 GPRESSAVG: 71880 -51.1515 51.7451 -57.8271 43.5929 35.1169 47.0908 -127.572 164.04 -72.2801 TIMING: 71880 CPU: 215.977, 0.00290355/step Wall: 215.977, 0.00290355/step, 9.67852e-05 hours remaining, 209.437500 MB of memory in use. ENERGY: 71880 497.3719 1498.6699 1866.2576 68.0324 -245084.6280 27094.3495 93.1929 0.0000 19969.9794 -193996.7744 174.4028 -213966.7538 -193935.3187 174.5690 -56.6514 -20.3885 530821.0771 -29.6774 -29.4382 PRESSURE: 71920 60.2061 41.9379 224.085 60.0916 -148.298 231.305 115.39 268.441 4.53018 GPRESSURE: 71920 94.5679 97.5318 214.057 71.5939 -75.2737 243.844 83.116 257.193 10.2158 PRESSAVG: 71920 33.6931 67.5481 144.879 71.1618 -30.507 68.6691 27.3201 163.815 51.5898 GPRESSAVG: 71920 31.6963 70.3134 141.559 75.1212 -27.2753 64.25 30.6817 166.278 50.4219 TIMING: 71920 CPU: 216.093, 0.00290241/step Wall: 216.093, 0.00290241/step, 6.44981e-05 hours remaining, 209.437500 MB of memory in use. ENERGY: 71920 529.2363 1477.2701 1874.4535 81.9308 -245085.4533 27088.5382 90.2916 0.0000 20026.6065 -193917.1262 174.8973 -213943.7327 -193853.7384 174.9260 -27.8540 9.8367 530502.5409 18.2586 18.2810 PRESSURE: 71960 -54.9228 -160.497 60.195 -126.098 -3.23472 11.771 62.2676 21.109 -27.3669 GPRESSURE: 71960 -61.1521 -110.552 78.1599 -208.391 49.0362 -17.269 36.3961 46.358 35.3692 PRESSAVG: 71960 -11.2518 -32.8634 31.9204 3.06259 -86.1848 36.452 -36.4359 47.4758 15.7503 GPRESSAVG: 71960 -9.1447 -34.0581 39.6403 2.1788 -87.5626 39.2447 -47.4524 51.0846 14.4066 TIMING: 71960 CPU: 216.209, 0.00289884/step Wall: 216.209, 0.00289884/step, 3.22094e-05 hours remaining, 209.437500 MB of memory in use. ENERGY: 71960 503.5146 1490.0161 1849.5860 84.8715 -245036.2027 27072.0627 86.0032 0.0000 19995.9370 -193954.2117 174.6295 -213950.1487 -193885.9234 174.6317 -28.5081 7.7511 530661.1172 -27.2288 -27.4336 PRESSURE: 72000 -230.598 -35.2804 -52.7426 13.9175 -181.236 63.5444 43.2343 60.4471 1.29584 GPRESSURE: 72000 -214.274 -59.3885 -31.4763 37.8489 -193.886 3.61708 59.772 76.35 112.435 PRESSAVG: 72000 25.2156 -61.806 9.11685 -21.0213 -58.8256 -45.0824 75.2189 -44.8116 39.9751 GPRESSAVG: 72000 23.8014 -65.0875 16.2342 -27.406 -62.5706 -50.3541 73.1835 -42.1093 45.01 TIMING: 72000 CPU: 216.326, 0.00292892/step Wall: 216.326, 0.00292892/step, 0 hours remaining, 209.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72000 510.1759 1523.4443 1853.6641 74.8009 -245040.5620 27007.9107 90.4712 0.0000 20043.3829 -193936.7121 175.0438 -213980.0950 -193872.7454 175.4003 -136.8460 -98.5751 530880.0652 2.1217 2.0803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 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 TCL: Setting parameter langevintemp to 179 TCL: Setting parameter langevinpistontemp to 179 TCL: Running for 600 steps PRESSURE: 72000 -231.302 -32.9625 -50.5138 16.2356 -181.622 61.3696 45.4632 58.2731 -1.33412 GPRESSURE: 72000 -214.114 -59.365 -31.7071 37.8727 -193.531 3.36021 59.5412 76.094 112.089 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 510.1759 1523.4443 1853.6641 74.8009 -245040.5623 27007.9107 90.4712 0.0000 20042.7768 -193937.3185 175.0386 -213980.0953 -193874.9798 175.0386 -138.0859 -98.5185 530880.0652 -138.0859 -98.5185 PRESSURE: 72040 -142.485 116.291 49.8692 88.2287 -180.335 -77.5933 108.912 -77.0063 -77.3293 GPRESSURE: 72040 -127.883 77.0002 60.2358 172.468 -98.7013 -69.2669 55.68 -74.2613 -67.9731 PRESSAVG: 72040 -113.339 58.8133 -74.4321 69.5675 -24.71 -47.5127 -5.41157 -44.6118 118.515 GPRESSAVG: 72040 -115.409 69.1154 -84.9953 67.5063 -21.098 -43.3858 -4.71524 -49.8576 117.391 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72040 CPU: 216.527, 0.00288081/step Wall: 216.527, 0.00288081/step, 0.000448126 hours remaining, 209.437500 MB of memory in use. ENERGY: 72040 500.3409 1483.9152 1852.5028 81.3479 -244985.7231 27033.6022 98.0482 0.0000 19967.8828 -193968.0830 174.3845 -213935.9657 -193905.9084 175.1875 -133.3834 -98.1858 531220.8196 -6.5114 -6.3722 PRESSURE: 72080 40.5107 24.166 3.84463 -35.5264 -152.875 -141.384 76.4646 -132.167 -87.5934 GPRESSURE: 72080 39.3257 30.3299 -5.38 -80.3377 -120.948 -146.334 108.107 -123.559 -12.2424 PRESSAVG: 72080 -4.14253 99.4625 -24.5291 45.0667 -40.9517 -115.52 56.5076 -113.114 33.4921 GPRESSAVG: 72080 -0.838974 99.4121 -16.0901 51.1919 -37.206 -109.592 69.7319 -114.513 26.094 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72080 CPU: 216.642, 0.00289093/step Wall: 216.642, 0.00289093/step, 0.000417578 hours remaining, 209.437500 MB of memory in use. ENERGY: 72080 514.2131 1490.7453 1852.9164 74.4284 -245146.3381 27072.9390 101.3934 0.0000 20087.3329 -193952.3697 175.4277 -214039.7026 -193885.5618 174.8494 -66.6525 -31.2882 531025.2901 -3.8674 -3.9837 PRESSURE: 72120 -57.4803 40.3621 61.9087 32.1128 -30.7984 -193.929 -16.2122 -188.466 -116.03 GPRESSURE: 72120 5.5898 44.1665 69.2021 45.1679 -45.4792 -130.581 31.0065 -248.381 -47.8188 PRESSAVG: 72120 79.1497 20.0683 54.6796 -15.3131 -79.0808 -129.137 47.4402 -122.522 -18.4428 GPRESSAVG: 72120 76.8758 17.2426 46.4433 -16.5242 -82.4915 -130.703 42.3989 -118.422 -12.2747 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72120 CPU: 216.758, 0.00290401/step Wall: 216.758, 0.00290401/step, 0.000387201 hours remaining, 209.437500 MB of memory in use. ENERGY: 72120 515.0124 1470.3962 1860.8565 75.9627 -245007.8405 27005.5038 95.2055 0.0000 20058.9440 -193925.9594 175.1797 -213984.9034 -193861.8558 174.9241 -68.1030 -29.2361 530921.4056 -6.1246 -5.9635 PRESSURE: 72160 -105.443 -22.925 67.5163 -4.70107 -139.163 -33.045 -27.6825 -53.4999 -314.92 GPRESSURE: 72160 -94.4971 27.0793 189.395 8.47524 -122.859 -28.4798 -41.6963 -97.6428 -248.862 PRESSAVG: 72160 3.32536 68.3512 70.3576 76.6198 -19.9827 -121.195 -13.6524 -123.319 -25.2148 GPRESSAVG: 72160 2.2334 65.2785 70.1069 81.9089 -21.9826 -133.206 -19.2643 -122.671 -23.4497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72160 CPU: 216.874, 0.00288902/step Wall: 216.874, 0.00288902/step, 0.000353102 hours remaining, 209.449219 MB of memory in use. ENERGY: 72160 520.3156 1426.7264 1873.8162 73.8624 -244740.8631 26775.0212 92.0407 0.0000 20055.1155 -193923.9649 175.1463 -213979.0805 -193858.7052 175.2012 -186.5085 -155.4057 530831.0688 -13.9574 -14.3996 LDB: ============= START OF LOAD BALANCING ============== 220.601 LDB: ============== END OF LOAD BALANCING =============== 220.601 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 220.602 PRESSURE: 72200 -275.534 28.1125 63.0641 70.8937 -129.693 48.0795 16.8678 26.0001 -194.924 GPRESSURE: 72200 -220.741 30.6602 102.794 111.692 -57.0627 64.2569 10.8427 19.1817 -205.69 PRESSAVG: 72200 -30.2301 65.5422 100.217 99.7539 -66.6961 31.3894 14.0008 10.8763 -5.69892 GPRESSAVG: 72200 -27.7074 64.4911 103.492 100.453 -66.2656 43.6464 22.9056 5.26476 -7.9395 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72200 CPU: 216.992, 0.00294681/step Wall: 216.992, 0.00294681/step, 0.000327423 hours remaining, 208.144531 MB of memory in use. ENERGY: 72200 537.9841 1469.6046 1853.1264 76.1120 -244675.3988 26740.2985 88.7540 0.0000 20020.6734 -193888.8457 174.8455 -213909.5191 -193828.6276 175.1901 -200.0502 -161.1648 530748.3059 -34.2084 -33.9709 PRESSURE: 72240 -117.121 -59.5305 -154.534 -5.60548 -170.361 57.1738 -103.941 -15.4722 -160.326 GPRESSURE: 72240 -85.7122 -90.8498 -114.845 43.172 -140.605 33.4923 -11.5641 -18.6148 -107.959 PRESSAVG: 72240 -44.9233 9.13126 -20.5665 62.2274 13.7318 76.1929 -3.68291 14.4516 61.5971 GPRESSAVG: 72240 -46.2841 12.7393 -23.5639 65.2137 13.8505 76.9767 -7.0416 8.90777 63.6048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72240 CPU: 217.108, 0.00291596/step Wall: 217.108, 0.00291596/step, 0.000291596 hours remaining, 208.144531 MB of memory in use. ENERGY: 72240 529.2999 1460.8796 1862.3057 73.6865 -244631.1732 26788.5130 92.5435 0.0000 19944.7623 -193879.1827 174.1826 -213823.9450 -193820.3901 174.8379 -149.2693 -111.4256 530051.9226 10.1352 10.3904 LDB: ============= START OF LOAD BALANCING ============== 220.893 LDB: Largest compute 4827 load 0.028787 is 25.1% of average load 0.114804 LDB: Average compute 0.001696 is 1.5% of average load 0.114804 LDB: TIME 220.895 LOAD: AVG 0.114804 MAX 0.161791 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 220.896 LOAD: AVG 0.114804 MAX 0.161791 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: TIME 220.896 LOAD: AVG 0.114804 MAX 0.161791 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 220.898 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 220.902 PRESSURE: 72280 -121.937 -13.9159 -132.282 33.1747 94.2195 179.205 -32.3432 134.053 2.48491 GPRESSURE: 72280 -75.6009 -24.896 -31.8826 8.05416 145.88 203.75 -109.968 140.879 9.12687 PRESSAVG: 72280 -25.4654 -12.9822 -113.496 35.6265 52.3774 81.3329 -41.9211 25.9427 -18.876 GPRESSAVG: 72280 -20.5368 -17.7996 -111.823 28.2768 53.4468 78.6828 -42.3719 33.4312 -25.9698 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72280 CPU: 217.234, 0.00312941/step Wall: 217.234, 0.00312941/step, 0.00027817 hours remaining, 207.488281 MB of memory in use. ENERGY: 72280 521.4916 1476.7859 1857.1254 81.0855 -245150.7160 27144.3787 91.0462 0.0000 20180.0146 -193798.7881 176.2371 -213978.8027 -193733.4933 175.2814 -8.4109 26.4687 529887.9498 2.6787 2.3134 PRESSURE: 72320 29.0863 -27.979 -298.649 26.2147 -119.116 116.833 -153.972 3.4357 -131.346 GPRESSURE: 72320 50.4967 -100.371 -313.225 139.912 -100.178 29.7816 -80.7042 57.8773 -59.5873 PRESSAVG: 72320 -23.9136 0.82525 -185.941 49.8216 -20.7809 14.2911 -56.9841 -60.0286 -22.2541 GPRESSAVG: 72320 -30.6437 9.13095 -183.633 39.3077 -19.9445 13.9831 -57.7707 -60.1072 -15.0185 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72320 CPU: 217.35, 0.00291869/step Wall: 217.35, 0.00291869/step, 0.00022701 hours remaining, 207.488281 MB of memory in use. ENERGY: 72320 518.2688 1473.7301 1858.1605 73.6956 -245100.9415 27095.8552 93.3460 0.0000 20184.1470 -193803.7383 176.2732 -213987.8853 -193741.4139 175.7991 -73.7919 -36.4230 530054.0607 -22.3162 -21.8689 PRESSURE: 72360 -160.01 58.675 36.8322 125.491 -179.323 -60.6947 237.748 -176.899 106.42 GPRESSURE: 72360 -116.554 42.2128 -63.5743 176.025 -172.577 -106.341 269.346 -168.905 163.507 PRESSAVG: 72360 -53.6493 62.0219 -167.125 131.5 36.5267 20.2777 4.15037 -107.908 159.094 GPRESSAVG: 72360 -55.6875 58.1045 -166.195 139.809 36.7797 16.112 1.0176 -109.614 160.627 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72360 CPU: 217.466, 0.00288386/step Wall: 217.466, 0.00288387/step, 0.000192258 hours remaining, 207.488281 MB of memory in use. ENERGY: 72360 517.0368 1456.4845 1847.1603 86.4136 -244960.1327 26933.5165 84.9682 0.0000 20283.1869 -193751.3658 177.1381 -214034.5527 -193686.4736 175.5765 -77.6375 -41.8744 529763.5567 47.3238 47.2397 PRESSURE: 72400 115.288 22.51 -225.495 43.8594 125.674 2.35658 -59.513 -37.279 331.156 GPRESSURE: 72400 157.247 57.8977 -222.919 49.8658 132.848 -24.1908 13.487 -70.5344 386.91 PRESSAVG: 72400 -52.9025 -5.2632 -117.885 34.0899 -7.19742 -4.72846 65.0447 -91.5843 -5.53952 GPRESSAVG: 72400 -47.7622 -11.6817 -131.744 41.1622 -10.0463 -4.60204 72.7039 -85.6803 -6.95666 TIMING: 72400 CPU: 217.58, 0.00286864/step Wall: 217.58, 0.00286864/step, 0.000159369 hours remaining, 207.488281 MB of memory 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 533.4876 1460.9191 1847.1485 82.7190 -245232.2722 27343.3712 93.0502 0.0000 20138.5954 -193732.9812 175.8754 -213871.5766 -193666.4871 175.3874 190.7059 225.6683 529419.7938 -21.8798 -21.5884 PRESSURE: 72440 -82.5803 108.002 -193.611 83.2905 -158.466 -204.846 -38.5189 -78.624 -98.1008 GPRESSURE: 72440 -41.2514 122.614 -179.612 56.3418 -140.869 -181.452 -49.1607 -65.3304 -45.6716 PRESSAVG: 72440 40.4973 69.6398 -145.047 63.3132 -79.8072 -56.351 20.1982 -2.53255 71.0072 GPRESSAVG: 72440 39.5237 73.1015 -134.721 66.1345 -78.6266 -46.0912 14.9509 -10.7762 71.6345 TIMING: 72440 CPU: 217.695, 0.00287176/step Wall: 217.695, 0.00287176/step, 0.000127634 hours remaining, 207.488281 MB of memory in use. ENERGY: 72440 523.6986 1482.6027 1852.4941 80.7001 -244701.2925 26862.3243 94.6027 0.0000 20057.3025 -193747.5675 175.1654 -213804.8700 -193687.5168 175.2217 -113.0490 -75.9308 530472.1299 10.5658 10.8439 PRESSURE: 72480 -159.981 249.932 -106.993 238.998 -195.066 -155.53 23.4513 -35.8524 -117.499 GPRESSURE: 72480 -113.773 227.77 -128.958 172.363 -182.08 -131.768 47.045 -33.5461 -70.0694 PRESSAVG: 72480 -35.0152 54.1287 -130.421 33.0618 -142.414 -188.514 18.1383 -57.1068 177.602 GPRESSAVG: 72480 -33.6949 54.6897 -131.762 19.4739 -142.943 -199.283 20.0455 -51.5518 176.439 TIMING: 72480 CPU: 217.81, 0.00286548/step Wall: 217.81, 0.00286548/step, 9.5516e-05 hours remaining, 207.488281 MB of memory in use. ENERGY: 72480 525.2171 1501.3240 1820.3925 69.2907 -244701.3360 26923.4089 95.3170 0.0000 20083.2283 -193683.1574 175.3918 -213766.3856 -193624.2439 175.6361 -157.5151 -121.9744 530640.2260 0.0579 -0.0664 PRESSURE: 72520 -118.915 163.895 41.4755 217.522 -222.722 -119.037 93.5809 -24.7122 73.4051 GPRESSURE: 72520 -78.4036 135.635 47.4552 185.583 -152.714 -90.6609 49.8965 -56.1491 72.2733 PRESSAVG: 72520 -45.187 100.436 -11.2516 123.171 -79.2147 -9.18352 84.9283 100.117 143.779 GPRESSAVG: 72520 -41.8736 103.371 -11.5175 128.418 -79.7111 -2.74103 87.4589 100.766 140.158 TIMING: 72520 CPU: 217.925, 0.00286677/step Wall: 217.925, 0.00286676/step, 6.37058e-05 hours remaining, 207.488281 MB of memory in use. ENERGY: 72520 520.6144 1489.3872 1857.2187 82.1194 -244819.6364 26903.8833 94.0875 0.0000 20220.1114 -193652.2143 176.5873 -213872.3258 -193589.1872 176.4215 -89.4109 -52.9481 530496.4613 6.4593 6.1910 PRESSURE: 72560 -205.382 18.3165 52.1604 68.8415 -52.0046 7.54872 -22.2509 37.0474 143.497 GPRESSURE: 72560 -132.675 -54.419 96.7771 95.522 -36.788 30.0312 -14.1676 67.0716 182.105 PRESSAVG: 72560 -31.4869 99.0364 151.843 152.132 0.949657 -103.291 135.458 -45.1653 119.299 GPRESSAVG: 72560 -34.0146 94.3562 148.683 151.581 1.3644 -103.4 135.34 -54.7314 120.833 TIMING: 72560 CPU: 218.039, 0.00286162/step Wall: 218.039, 0.00286163/step, 3.17959e-05 hours remaining, 207.488281 MB of memory in use. ENERGY: 72560 527.3428 1477.3180 1852.2227 76.2645 -244801.3133 26906.3797 94.5934 0.0000 20231.9484 -193635.2438 176.6906 -213867.1922 -193575.4369 176.4774 -37.9631 4.2142 530151.4127 29.5873 29.3943 PRESSURE: 72600 33.7069 47.0135 224.499 74.8631 -241.096 -54.9489 112.349 -14.0679 -88.4603 GPRESSURE: 72600 27.4452 94.7192 189.02 95.3541 -191.568 -11.2707 116.303 -24.311 -6.2829 PRESSAVG: 72600 -106.052 2.07905 147.289 48.9264 -129.464 9.43213 44.896 47.1495 134.572 GPRESSAVG: 72600 -110.814 0.173518 150.332 51.3429 -125.316 1.75795 39.9809 60.2052 136.43 TIMING: 72600 CPU: 218.155, 0.00289069/step Wall: 218.155, 0.00289069/step, 0 hours remaining, 207.488281 MB of memory in use. ENERGY: 72600 524.6207 1494.6403 1864.5735 79.8486 -244406.3065 26769.7924 96.5266 0.0000 19977.4723 -193598.8320 174.4682 -213576.3043 -193534.2636 176.0849 -98.6166 -56.8019 530246.8596 -33.6480 -33.2332 TCL: Setting parameter langevintemp to 180 TCL: Setting parameter langevinpistontemp to 180 TCL: Running for 600 steps PRESSURE: 72600 37.3505 45.6352 225.065 73.4851 -241.109 -55.0395 112.916 -14.1583 -84.348 GPRESSURE: 72600 27.35 94.4779 189.118 95.1132 -191.53 -11.0344 116.4 -24.0745 -5.28972 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 72600 524.6207 1494.6403 1864.5735 79.8486 -244406.3064 26769.7924 96.5266 0.0000 19976.8681 -193599.4361 174.4630 -213576.3042 -193539.7550 174.4630 -96.0354 -56.4899 530246.8596 -96.0354 -56.4899 PRESSURE: 72640 29.9139 52.4466 37.3506 76.5388 48.5051 -30.2861 -32.7018 -4.87406 48.6377 GPRESSURE: 72640 84.2372 68.2059 31.8198 53.1937 41.9876 31.5324 -80.2528 -35.069 107.138 PRESSAVG: 72640 -45.6775 52.8153 107.706 70.8701 1.16044 -64.4605 15.6929 -27.564 46.3852 GPRESSAVG: 72640 -38.7105 54.391 109.86 69.0653 -3.0102 -63.306 14.0695 -30.145 43.1831 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72640 CPU: 218.277, 0.00289558/step Wall: 218.277, 0.00289558/step, 0.000450424 hours remaining, 207.488281 MB of memory in use. ENERGY: 72640 539.1808 1476.9856 1866.5436 79.5815 -244607.8902 26891.0163 97.4122 0.0000 20084.6736 -193572.4967 175.4044 -213657.1703 -193509.7348 175.7308 42.3522 77.7877 530441.2037 0.6227 0.4874 PRESSURE: 72680 -211.491 25.1903 54.5292 8.93158 -132.154 10.6221 33.0955 49.812 -70.5605 GPRESSURE: 72680 -147.326 33.7961 59.6074 -13.6401 -136.646 9.22513 -68.9357 -23.2757 -19.0023 PRESSAVG: 72680 -59.153 5.82702 -10.1229 15.04 39.8628 -38.2202 -47.3647 -6.59256 -21.5942 GPRESSAVG: 72680 -62.0389 8.48003 -9.75009 18.4202 42.5623 -33.0137 -48.6471 -14.0385 -20.7662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72680 CPU: 218.393, 0.00290039/step Wall: 218.393, 0.0029004/step, 0.000418946 hours remaining, 207.488281 MB of memory in use. ENERGY: 72680 529.6683 1500.0069 1856.1820 74.9759 -244551.0841 26808.3794 100.5267 0.0000 20133.3563 -193547.9886 175.8296 -213681.3450 -193487.6683 176.5860 -138.0687 -100.9915 530623.0677 -13.6281 -13.4143 PRESSURE: 72720 113.703 97.6665 -43.2948 56.4037 95.7981 1.07297 39.3262 15.8155 96.2867 GPRESSURE: 72720 180.302 67.3383 -40.595 28.0966 100.002 -12.0691 27.4139 -26.8771 129.601 PRESSAVG: 72720 41.171 15.4502 -39.7875 -14.286 -8.67136 11.3659 -6.63766 35.1908 -71.9343 GPRESSAVG: 72720 41.3404 21.1572 -39.3941 -20.8838 -10.3441 10.0943 -2.20157 37.6827 -70.4699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72720 CPU: 218.509, 0.00289408/step Wall: 218.509, 0.00289408/step, 0.000385878 hours remaining, 207.488281 MB of memory in use. ENERGY: 72720 504.5031 1468.9910 1857.9923 77.4108 -244939.9470 27196.0540 96.1020 0.0000 20168.8760 -193570.0178 176.1398 -213738.8939 -193506.0006 176.0088 101.9292 136.6352 529742.0569 -13.1449 -13.1578 PRESSURE: 72760 -158.389 -98.4088 8.65803 -120.573 -75.1324 -153.116 157.728 -93.5713 -359.431 GPRESSURE: 72760 -117.213 -115.811 -22.0057 -78.5552 -82.5759 -102.681 143.189 -13.739 -286.501 PRESSAVG: 72760 -23.1245 75.3962 -51.6092 32.5334 -22.3778 -81.9494 68.0073 -49.093 35.6405 GPRESSAVG: 72760 -25.4817 67.2487 -52.4073 33.796 -20.8821 -91.236 70.4094 -49.0852 37.7648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72760 CPU: 218.625, 0.00289025/step Wall: 218.625, 0.00289026/step, 0.000353253 hours remaining, 207.488281 MB of memory in use. ENERGY: 72760 512.0155 1519.6772 1860.7625 75.6716 -244679.0901 26862.2989 97.6185 0.0000 20199.6124 -193551.4335 176.4082 -213751.0459 -193488.6657 176.2287 -197.6506 -162.0968 530116.0168 -3.2873 -2.8663 PRESSURE: 72800 68.5527 42.3518 -18.6477 7.66304 30.6445 -188.059 79.5587 -87.7751 66.7011 GPRESSURE: 72800 115.027 101.925 -14.0554 -63.3281 79.4726 -220.344 128.061 -75.1788 82.3394 PRESSAVG: 72800 27.4661 2.14887 -46.2172 -27.0645 -32.9605 -65.3071 78.3798 19.534 32.3905 GPRESSAVG: 72800 34.059 -6.97131 -44.7436 -17.2197 -37.3922 -62.0229 68.1215 23.958 30.3585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72800 CPU: 218.741, 0.0029221/step Wall: 218.741, 0.0029221/step, 0.000324678 hours remaining, 207.488281 MB of memory 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 510.2323 1516.7940 1856.2439 80.8964 -245213.0042 27355.4340 90.4250 0.0000 20264.2579 -193538.7208 176.9728 -213802.9786 -193477.0390 176.6964 55.2994 92.2795 529730.0820 8.9653 9.0084 PRESSURE: 72840 181.238 -24.5024 -147.035 7.6427 302.821 -35.4788 -128.834 28.6052 298.661 GPRESSURE: 72840 186.657 16.2009 -233.861 -22.3479 333.19 -42.0512 -25.0372 -10.9637 387.464 PRESSAVG: 72840 -0.453889 25.4126 -42.5896 25.8198 61.1474 -72.438 22.2885 2.60373 -97.602 GPRESSAVG: 72840 -4.24338 32.7008 -39.7857 16.9862 67.3167 -67.7851 27.6407 -3.08866 -99.4488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72840 CPU: 218.857, 0.00288071/step Wall: 218.857, 0.00288071/step, 0.000288071 hours remaining, 207.617188 MB of memory in use. ENERGY: 72840 505.1616 1538.1346 1868.9159 77.0390 -245187.7087 27336.3564 94.5553 0.0000 20291.6298 -193475.9163 177.2118 -213767.5461 -193410.5890 177.0434 260.9067 302.4368 529080.8183 -12.3028 -12.1252 PRESSURE: 72880 -122.687 -34.9229 103.331 50.7505 161.408 5.62099 81.3558 2.72261 94.7214 GPRESSURE: 72880 -66.3047 -12.8107 71.0438 -27.4766 188.363 78.9826 69.6241 -37.5898 129.541 PRESSAVG: 72880 -31.1793 -2.67177 -41.4298 57.6666 -18.3155 -48.3539 -41.1523 -16.9513 96.9333 GPRESSAVG: 72880 -35.0406 3.35279 -34.0216 61.5891 -18.8703 -37.0657 -45.4533 -17.7173 101.585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72880 CPU: 218.971, 0.00286382/step Wall: 218.971, 0.00286382/step, 0.000254561 hours remaining, 207.617188 MB of memory in use. ENERGY: 72880 479.8231 1503.4940 1859.3149 79.2268 -244838.3503 27015.2462 93.3526 0.0000 20328.2679 -193479.6250 177.5318 -213807.8928 -193416.3323 177.3586 44.4807 83.8665 530122.5908 15.8128 15.8915 PRESSURE: 72920 -32.7419 -124.643 -41.4184 6.66674 -61.7974 30.6427 -71.4404 -77.3308 216.77 GPRESSURE: 72920 27.5413 -86.998 -8.04248 25.3848 -85.7283 18.4366 -22.6515 -40.2793 305.104 PRESSAVG: 72920 22.9945 -62.9527 52.0331 44.8417 1.11553 38.612 14.1584 -3.37554 -29.9966 GPRESSAVG: 72920 26.1526 -61.8525 32.4573 45.4442 -4.04212 30.8077 27.1415 -1.40435 -27.2495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72920 CPU: 219.087, 0.00290398/step Wall: 219.087, 0.00290398/step, 0.000225865 hours remaining, 207.617188 MB of memory in use. ENERGY: 72920 534.1763 1473.3040 1862.4144 77.4151 -244812.8483 26993.5263 100.0942 0.0000 20295.4477 -193476.4702 177.2452 -213771.9179 -193410.8124 176.9008 40.7435 82.3056 530505.0114 -1.9622 -1.7130 PRESSURE: 72960 159.621 117.918 -11.2276 225.338 173.945 60.932 13.2879 -109.711 10.2069 GPRESSURE: 72960 216.101 86.4265 19.2759 190.608 222.608 -10.241 -34.715 0.258514 16.1683 PRESSAVG: 72960 72.9244 -37.8951 -53.4096 93.2669 -79.9163 54.9039 -52.4155 -91.5184 -1.12656 GPRESSAVG: 72960 74.0254 -36.8239 -39.4069 90.7563 -78.6821 52.9781 -59.0068 -94.6307 -2.89488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72960 CPU: 219.204, 0.00292668/step Wall: 219.204, 0.00292668/step, 0.000195112 hours remaining, 207.617188 MB of memory in use. ENERGY: 72960 523.5371 1490.1313 1865.3011 84.4996 -244954.3666 27212.5426 99.1519 0.0000 20250.4633 -193428.7397 176.8523 -213679.2031 -193367.1644 176.9226 114.5907 151.6257 530122.9942 -2.7061 -2.5172 PRESSURE: 73000 -207.628 43.7655 -84.7253 54.7267 -453.598 146.822 -89.126 1.44497 -53.5538 GPRESSURE: 73000 -175.005 33.9581 -58.8755 54.7725 -415.059 203.068 -45.4411 -27.0626 -14.6277 PRESSAVG: 73000 20.4311 95.3316 -60.0219 147.72 -80.0857 95.9789 -51.717 -79.3917 172.804 GPRESSAVG: 73000 18.289 94.3254 -61.5981 146.364 -76.7503 96.1117 -49.7399 -77.6693 171.469 TIMING: 73000 CPU: 219.321, 0.00291467/step Wall: 219.321, 0.00291467/step, 0.000161926 hours remaining, 207.617188 MB of memory in use. ENERGY: 73000 520.8602 1471.2550 1848.7154 79.0598 -244284.2670 26627.9607 91.4093 0.0000 20242.0444 -193402.9622 176.7788 -213645.0066 -193339.9730 176.6702 -238.2600 -201.5639 530850.3696 37.7165 37.6693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73040 62.3092 223.308 57.6016 208.395 -55.0415 -47.3785 78.8511 -44.607 125.554 GPRESSURE: 73040 79.0783 296.839 113.749 212.166 30.8593 -51.3695 -16.7658 -59.4348 130.298 PRESSAVG: 73040 75.747 76.0213 48.9024 61.9869 -56.3561 61.0626 73.185 -12.1146 1.91595 GPRESSAVG: 73040 83.8147 80.3853 43.5355 56.9973 -60.0355 64.093 73.5431 -15.1678 -2.02836 TIMING: 73040 CPU: 219.848, 0.0131788/step Wall: 219.848, 0.0131788/step, 0.000585724 hours remaining, 207.617188 MB of memory in use. ENERGY: 73040 538.2169 1500.0818 1866.9697 78.3329 -244723.9623 27004.2599 94.9285 0.0000 20310.3965 -193330.7761 177.3757 -213641.1726 -193268.6634 177.2091 44.2740 80.0784 529906.3394 7.1023 7.2503 PRESSURE: 73080 -227.364 147.641 -172.98 144.445 -189.985 -108.815 -93.3227 25.4518 -173.192 GPRESSURE: 73080 -193.716 118.506 -130.337 154.398 -177.096 -122.971 -54.3839 38.1948 -116.281 PRESSAVG: 73080 -62.3665 238.944 4.49986 229.508 -41.9494 -35.6948 41.2683 46.0596 86.088 GPRESSAVG: 73080 -70.3132 228.599 14.0172 236.826 -41.225 -35.0015 41.1014 43.7125 92.7561 TIMING: 73080 CPU: 219.963, 0.00287433/step Wall: 219.963, 0.00287434/step, 9.58112e-05 hours remaining, 207.617188 MB of memory in use. ENERGY: 73080 531.9273 1496.8996 1873.1537 81.8052 -244367.4028 26724.3140 98.8804 0.0000 20271.9724 -193288.4503 177.0402 -213560.4226 -193225.9510 177.5721 -196.8469 -162.3644 531063.5780 -6.0760 -6.2607 PRESSURE: 73120 -60.0234 49.4428 10.6862 73.7939 -5.005 -97.3361 101.57 93.556 -212.939 GPRESSURE: 73120 3.94213 66.6543 52.2747 106.041 20.9061 -177.937 113.238 197.143 -196.599 PRESSAVG: 73120 -18.724 95.6442 -48.1817 110.631 13.8946 -150.613 49.4957 23.9057 23.2269 GPRESSAVG: 73120 -12.1696 99.1232 -54.9213 111.717 12.5426 -155.724 47.5984 33.7955 18.6867 TIMING: 73120 CPU: 220.078, 0.00287415/step Wall: 220.078, 0.00287415/step, 6.38699e-05 hours remaining, 207.617188 MB of memory in use. ENERGY: 73120 522.3831 1506.7137 1858.9438 76.2012 -244513.5021 26925.9883 85.2082 0.0000 20254.9462 -193283.1177 176.8915 -213538.0639 -193222.2326 177.4222 -92.6559 -57.2502 531156.5258 6.1325 6.3532 PRESSURE: 73160 62.3646 7.15583 -132.668 77.143 51.387 -107.59 -47.0256 65.1338 162.303 GPRESSURE: 73160 115.61 28.1275 -181.475 119.394 56.5954 -62.5142 32.53 26.6909 206.293 PRESSAVG: 73160 111.991 39.7161 -31.0323 96.7553 -29.5023 -132.483 61.457 44.11 -52.1591 GPRESSAVG: 73160 111.936 37.1469 -33.0284 98.2751 -35.6199 -126.169 62.5628 31.5036 -46.75 TIMING: 73160 CPU: 220.194, 0.00290012/step Wall: 220.194, 0.00290013/step, 3.22236e-05 hours remaining, 207.617188 MB of memory in use. ENERGY: 73160 519.7735 1532.7556 1873.2824 73.7079 -244676.5647 27067.1025 89.7750 0.0000 20302.1651 -193218.0027 177.3039 -213520.1678 -193156.1724 177.6895 92.0181 126.1662 530532.6861 10.1099 9.8555 PRESSURE: 73200 61.6977 22.4898 -11.6969 56.638 89.7752 38.0868 11.0001 110.926 116.363 GPRESSURE: 73200 110.384 17.7007 -32.8189 123.485 96.9826 71.7969 36.373 80.3265 168.06 PRESSAVG: 73200 -1.96449 2.5669 -1.48951 45.0686 27.7358 -111.724 48.4157 16.4899 9.35002 GPRESSAVG: 73200 -5.51821 6.64313 -5.02525 45.3222 34.2566 -120.712 57.961 32.5626 8.25142 TIMING: 73200 CPU: 220.31, 0.00288535/step Wall: 220.31, 0.00288535/step, 0 hours remaining, 207.617188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73200 514.1519 1533.8926 1853.9447 79.0174 -244628.8708 27051.9716 96.0536 0.0000 20315.8503 -193183.9888 177.4234 -213499.8391 -193121.5270 177.3262 89.2786 125.1423 529901.1607 11.7071 12.3299 TCL: Setting parameter langevintemp to 181 TCL: Setting parameter langevinpistontemp to 181 TCL: Running for 600 steps PRESSURE: 73200 59.7853 25.2441 -12.8863 59.3926 86.7407 41.1377 9.81067 113.977 113.609 GPRESSURE: 73200 110.233 17.3321 -33.004 123.116 97.3305 71.5438 36.1879 80.0733 167.848 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 514.1519 1533.8926 1853.9447 79.0174 -244628.8695 27051.9717 96.0536 0.0000 20315.2488 -193184.5888 177.4181 -213499.8376 -193122.7543 177.4181 86.7115 125.1372 529901.1607 86.7115 125.1372 PRESSURE: 73240 4.20382 7.71379 96.2645 79.3614 128.969 -17.8577 133.66 -24.3183 -225.908 GPRESSURE: 73240 16.6882 -12.9084 103.284 79.2755 150.435 -25.7643 112.968 -9.33336 -151.578 PRESSAVG: 73240 44.3149 5.99493 -30.6143 59.9168 -51.9703 -89.0034 -3.7257 -55.5947 39.0846 GPRESSAVG: 73240 43.99 8.84743 -26.0472 53.9641 -50.5801 -79.109 -17.1997 -64.5374 38.4271 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73240 CPU: 220.432, 0.00289284/step Wall: 220.432, 0.00289284/step, 0.000449997 hours remaining, 207.871094 MB of memory in use. ENERGY: 73240 529.8309 1518.3566 1827.5532 82.2095 -244724.4458 27053.6943 94.8394 0.0000 20440.5036 -193177.4582 178.5120 -213617.9618 -193113.6831 177.6944 -30.9119 5.1816 530184.8920 10.4764 10.6123 PRESSURE: 73280 62.7136 25.796 52.007 84.7947 159.401 -96.0104 122.784 -103.459 29.9866 GPRESSURE: 73280 112.095 23.3069 -0.687006 56.9003 217.72 -27.0665 108.689 -97.1208 36.0409 PRESSAVG: 73280 50.4696 5.37896 -59.0427 71.4117 21.8091 73.5299 -3.4709 57.196 -21.3026 GPRESSAVG: 73280 52.6711 -5.39504 -58.6784 75.8011 23.202 70.4859 -0.798628 58.6718 -25.6789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73280 CPU: 220.549, 0.00291301/step Wall: 220.549, 0.00291301/step, 0.000420768 hours remaining, 207.871094 MB of memory in use. ENERGY: 73280 512.5647 1513.9259 1864.8453 75.2967 -244569.9309 27031.8462 91.2332 0.0000 20284.8385 -193195.3804 177.1525 -213480.2188 -193133.2203 177.8416 84.0338 121.9521 530555.0065 16.9920 16.7314 PRESSURE: 73320 -25.5747 71.7744 -96.1135 108.903 -500.403 90.1004 -14.1399 93.9966 -281.662 GPRESSURE: 73320 47.9677 49.489 -65.8658 187.965 -420.742 99.2209 -1.81316 113.686 -332.273 PRESSAVG: 73320 63.2541 -7.63828 3.07162 37.9872 -16.2272 -23.8529 74.7261 -20.6467 -50.1638 GPRESSAVG: 73320 62.2066 -1.55018 10.0713 44.4301 -16.514 -28.6843 75.7318 -19.4606 -49.3577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73320 CPU: 220.666, 0.00293073/step Wall: 220.666, 0.00293073/step, 0.000390764 hours remaining, 207.871094 MB of memory in use. ENERGY: 73320 510.8558 1501.7961 1866.1818 86.5349 -244280.0526 26592.7758 87.1279 0.0000 20527.2064 -193107.5739 179.2692 -213634.7803 -193040.0301 177.9622 -269.2131 -235.0159 531544.3896 -1.0456 -1.2217 PRESSURE: 73360 79.126 -40.1619 179.5 13.6569 140.091 70.6571 266.566 105.757 -61.4319 GPRESSURE: 73360 167.017 24.655 202.503 -19.1119 143.032 88.3803 258.059 27.3456 -35.4919 PRESSAVG: 73360 -5.6312 15.8295 16.8333 66.8105 -25.5365 101.739 102.386 123.281 4.0258 GPRESSAVG: 73360 -5.82505 16.8769 8.76784 60.8328 -24.3418 99.5284 112.444 130.293 2.89074 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73360 CPU: 220.782, 0.00290303/step Wall: 220.782, 0.00290302/step, 0.000354814 hours remaining, 207.871094 MB of memory in use. ENERGY: 73360 513.4112 1518.4830 1855.1955 79.5821 -244655.4631 27141.4026 95.6390 0.0000 20361.8273 -193089.9224 177.8249 -213451.7497 -193031.6119 178.2874 52.5949 91.5192 531026.4693 -9.0473 -9.0920 PRESSURE: 73400 -47.9483 85.1233 9.48842 125.704 -83.7785 47.819 99.1918 95.4307 -212.62 GPRESSURE: 73400 -30.9313 141.234 44.3785 119.47 -14.0134 67.4276 118.503 71.4919 -177.36 PRESSAVG: 73400 -35.9357 51.8434 -52.2974 98.3749 19.9697 -18.7961 47.5083 33.188 -2.19714 GPRESSAVG: 73400 -34.7772 55.0931 -52.4859 95.0207 15.1011 -7.71973 35.2545 22.1662 0.0734933 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73400 CPU: 220.9, 0.00294797/step Wall: 220.9, 0.00294797/step, 0.000327552 hours remaining, 207.871094 MB of memory in use. ENERGY: 73400 533.8464 1524.5892 1860.8709 89.1768 -244449.1870 26879.7994 101.2140 0.0000 20379.1734 -193080.5168 177.9764 -213459.6902 -193012.4978 178.4861 -114.7823 -74.1016 531442.3800 -6.0544 -6.5342 PRESSURE: 73440 109.158 119.694 -117.081 152.804 -221.363 -192.029 -83.3766 -92.4755 -275.456 GPRESSURE: 73440 161.626 131.428 -115.123 162.49 -195.704 -236.588 -134.482 -127.844 -238.066 PRESSAVG: 73440 22.8141 81.1881 -13.9148 123.161 41.9447 -14.6526 30.8894 58.0373 -42.0048 GPRESSAVG: 73440 20.6282 82.1493 -11.3425 124.347 40.5196 -29.2971 33.4833 69.2918 -37.5854 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73440 CPU: 221.017, 0.00292477/step Wall: 221.017, 0.00292477/step, 0.000292477 hours remaining, 207.871094 MB of memory in use. ENERGY: 73440 533.2828 1507.9299 1848.9247 89.2126 -244296.7007 26729.6998 95.8513 0.0000 20423.7586 -193068.0409 178.3658 -213491.7996 -193006.7982 178.4162 -129.2207 -90.7146 531240.6099 7.5847 7.8542 PRESSURE: 73480 106.653 52.8413 13.9721 40.5296 -129.232 -152.808 14.3279 -87.9416 65.3856 GPRESSURE: 73480 135.358 29.5984 52.0464 36.617 -53.8172 -110.629 -30.5519 -143.647 71.3887 PRESSAVG: 73480 84.7524 37.3562 -46.0775 47.0177 -31.0228 -141.595 -24.2977 -57.298 -82.94 GPRESSAVG: 73480 84.9434 32.3822 -48.0119 53.2611 -24.2249 -138.264 -31.7542 -61.1829 -90.4137 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73480 CPU: 221.133, 0.00290228/step Wall: 221.133, 0.00290227/step, 0.00025798 hours remaining, 207.871094 MB of memory in use. ENERGY: 73480 498.2787 1484.8897 1867.8311 77.5770 -244555.8190 26960.8878 96.1532 0.0000 20500.1089 -193070.0925 179.0325 -213570.2014 -193007.5180 178.4199 14.2690 50.9765 530728.0811 -9.7368 -9.8984 PRESSURE: 73520 -64.2187 42.9021 -100.206 35.8534 -165.398 63.4084 -82.9741 83.6614 -155.894 GPRESSURE: 73520 -31.0485 41.5308 17.4721 43.4372 -166.912 74.8604 -135.139 62.8016 -82.6016 PRESSAVG: 73520 50.4391 129.912 -45.8265 122.822 -48.1868 -6.66272 -33.3278 39.288 34.4916 GPRESSAVG: 73520 50.1682 132.291 -47.4937 114.176 -53.4537 0.173371 -30.5632 38.3237 40.2809 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73520 CPU: 221.248, 0.00287273/step Wall: 221.248, 0.00287273/step, 0.000223434 hours remaining, 207.871094 MB of memory in use. ENERGY: 73520 523.8448 1508.9682 1860.1305 83.9658 -244438.9182 26736.2582 95.1531 0.0000 20561.1155 -193069.4823 179.5653 -213630.5978 -193004.7027 178.3348 -128.5037 -93.5207 530684.3424 12.2480 12.3318 PRESSURE: 73560 51.6235 27.428 -69.3962 9.04124 -16.8395 31.87 -79.8692 88.7703 145.613 GPRESSURE: 73560 104.168 -24.9997 -95.3486 -11.9234 -13.0268 -8.83589 -44.1314 85.2159 195.043 PRESSAVG: 73560 -17.5457 -35.6144 -109.841 -57.0122 -46.1276 95.3774 -110.693 126.599 71.5817 GPRESSAVG: 73560 -12.2641 -39.0284 -101.696 -51.4143 -49.5621 91.637 -110.617 125.875 69.9734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73560 CPU: 221.363, 0.0028676/step Wall: 221.363, 0.0028676/step, 0.000191173 hours remaining, 207.871094 MB of memory in use. ENERGY: 73560 532.9220 1505.2994 1868.4136 77.4874 -244591.6202 27083.2224 97.0622 0.0000 20329.7169 -193097.4963 177.5445 -213427.2131 -193032.9790 178.0031 60.1322 95.3950 530048.4791 2.6361 2.7157 PRESSURE: 73600 -165.168 38.4039 -70.4634 62.8677 -50.3239 -181.762 -117.04 -96.4663 202.578 GPRESSURE: 73600 -159.751 -13.6281 -89.6473 81.5958 -8.95896 -292.155 -67.3925 -39.3864 259.871 PRESSAVG: 73600 -143.794 -50.5338 -101.083 -43.8491 -4.54188 -136.768 -135.095 -62.8432 108.843 GPRESSAVG: 73600 -146.109 -45.1068 -106.292 -45.4034 2.56248 -135.266 -130.323 -65.1249 103.432 TIMING: 73600 CPU: 221.478, 0.00289075/step Wall: 221.478, 0.00289075/step, 0.000160597 hours remaining, 207.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73600 529.6449 1464.3924 1855.8717 87.7421 -244330.2482 26871.6507 95.8511 0.0000 20356.0751 -193069.0202 177.7747 -213425.0953 -193004.7724 178.3141 -4.3045 30.3870 530192.8027 -13.1644 -13.3713 PRESSURE: 73640 -220.502 52.0666 77.6103 90.3914 -185.368 -106.144 63.152 -25.1234 -38.0772 GPRESSURE: 73640 -192.59 -64.758 103.604 185.605 -166.85 -183.661 42.9497 31.2548 13.2895 PRESSAVG: 73640 -46.0144 -20.9329 8.48764 10.1748 2.40897 -41.526 -13.1859 37.5144 93.7617 GPRESSAVG: 73640 -52.4818 -20.1546 6.4659 11.1968 2.19238 -41.5715 -15.2191 37.3763 100.695 TIMING: 73640 CPU: 221.593, 0.00287945/step Wall: 221.593, 0.00287945/step, 0.000127975 hours remaining, 207.871094 MB of memory in use. ENERGY: 73640 547.2503 1499.7302 1876.9594 79.2382 -244359.1223 26737.0192 91.7210 0.0000 20416.7230 -193110.4811 178.3043 -213527.2041 -193042.3001 178.0648 -147.9822 -115.3835 530266.7259 16.7188 16.8019 PRESSURE: 73680 -228.527 28.1339 -127.493 83.7691 200.884 -89.7165 -160.023 -69.7241 -218.083 GPRESSURE: 73680 -148.468 -39.1636 -129.727 115.968 170.376 -61.0282 -217.084 -97.3632 -159.971 PRESSAVG: 73680 -46.5309 -25.291 9.51605 16.9305 67.8417 -73.7807 -13.8454 -18.2087 -52.6782 GPRESSAVG: 73680 -39.4519 -23.9046 14.0378 12.9688 64.2251 -73.6414 -8.12286 -21.587 -56.0542 TIMING: 73680 CPU: 221.708, 0.0028553/step Wall: 221.708, 0.0028553/step, 9.51767e-05 hours remaining, 207.871094 MB of memory in use. ENERGY: 73680 516.6611 1529.9207 1858.5264 82.8155 -244494.6367 26911.9517 94.0305 0.0000 20334.0744 -193166.6565 177.5825 -213500.7309 -193097.1083 178.1874 -81.9086 -46.0210 529390.5445 -10.4558 -10.4270 PRESSURE: 73720 -121.107 -108.613 2.85054 -17.0335 -46.0672 -82.1303 36.061 -115.294 29.0068 GPRESSURE: 73720 -51.9953 -74.3424 -9.41227 -56.1468 -22.5698 -109.153 0.506648 -145.082 40.43 PRESSAVG: 73720 -81.3239 -40.0516 -61.8181 24.6479 72.5045 -8.44962 -75.6024 -21.6762 -9.95598 GPRESSAVG: 73720 -85.2508 -44.6499 -66.0902 28.7199 77.7959 -10.5419 -78.3386 -21.1867 -12.195 TIMING: 73720 CPU: 221.824, 0.0029086/step Wall: 221.824, 0.00290861/step, 6.46357e-05 hours remaining, 207.871094 MB of memory in use. ENERGY: 73720 517.1629 1517.8501 1867.4701 81.5496 -244368.6448 26761.2429 99.5117 0.0000 20401.1976 -193122.6598 178.1687 -213523.8574 -193061.3195 177.7603 -46.0558 -11.3784 529511.8263 -6.2585 -6.5500 PRESSURE: 73760 38.2818 -19.0013 -122.698 94.782 -21.0655 -94.2805 37.6308 -141.415 -267.918 GPRESSURE: 73760 82.4017 -28.0636 -94.9796 37.4907 -9.1756 -66.5248 8.05782 -129.501 -220.113 PRESSAVG: 73760 134.967 21.4076 -76.1904 132.271 16.7929 -18.9536 27.7487 -63.6207 -27.2852 GPRESSAVG: 73760 137.355 30.9591 -71.8232 125.85 13.062 -13.4206 25.741 -67.9596 -25.4711 TIMING: 73760 CPU: 221.939, 0.00286288/step Wall: 221.939, 0.00286288/step, 3.18097e-05 hours remaining, 207.871094 MB of memory in use. ENERGY: 73760 489.0251 1516.8803 1854.2799 82.4459 -244455.9426 26816.7499 107.4534 0.0000 20453.1342 -193135.9739 178.6223 -213589.1081 -193070.0316 178.0547 -83.5673 -48.9624 529358.5992 41.4916 41.6486 PRESSURE: 73800 -64.0818 -64.6784 10.1161 47.4016 178.234 -30.761 158.623 -86.5702 -100.633 GPRESSURE: 73800 -42.2057 -81.2954 55.7205 32.7026 244.681 -66.981 82.7512 -11.7015 -64.6274 PRESSAVG: 73800 30.2171 -76.7605 -59.5612 40.8808 -12.1335 -43.387 100.582 -93.0909 -115.516 GPRESSAVG: 73800 28.5124 -81.8399 -55.6598 43.2289 -9.96168 -47.1133 104.422 -83.7182 -114.943 TIMING: 73800 CPU: 222.053, 0.00286479/step Wall: 222.053, 0.00286478/step, 0 hours remaining, 207.871094 MB of memory in use. ENERGY: 73800 538.9664 1461.4567 1872.7555 77.8075 -244332.1096 26887.7533 106.5554 0.0000 20277.9214 -193108.8934 177.0921 -213386.8148 -193045.7089 177.6986 4.5066 45.9493 529509.3731 -32.4775 -32.1309 TCL: Setting parameter langevintemp to 182 TCL: Setting parameter langevinpistontemp to 182 TCL: Running for 600 steps PRESSURE: 73800 -60.8861 -62.7181 12.5885 49.3616 181.254 -30.5635 161.096 -86.3726 -101.53 GPRESSURE: 73800 -42.3628 -81.3681 55.3747 32.6296 245.463 -66.7553 82.4054 -11.4758 -65.0059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 73800 538.9664 1461.4567 1872.7555 77.8075 -244332.1099 26887.7533 106.5554 0.0000 20277.3137 -193109.5013 177.0868 -213386.8151 -193047.9405 177.0868 6.2793 46.0316 529509.3731 6.2793 46.0316 PRESSURE: 73840 50.2355 -22.5843 -246.859 77.5273 -28.0581 -81.9185 -116.563 -99.4086 116.446 GPRESSURE: 73840 84.3821 -16.6204 -153.006 65.2801 5.43461 -56.9905 -106.456 -93.6568 152.581 PRESSAVG: 73840 122.502 -60.5123 -119.849 49.6812 -56.7973 -103.855 18.5068 -135.237 -82.0845 GPRESSAVG: 73840 120.39 -64.5008 -127.52 52.8524 -56.1194 -105.978 21.0409 -136.998 -80.624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73840 CPU: 222.176, 0.00291748/step Wall: 222.176, 0.00291748/step, 0.000453831 hours remaining, 207.871094 MB of memory in use. ENERGY: 73840 518.4304 1501.4084 1860.6490 79.3240 -244503.9176 26931.0266 98.1760 0.0000 20418.2195 -193096.6838 178.3174 -213514.9033 -193030.0929 178.0297 46.2079 80.7991 529519.5457 -5.4600 -5.4511 PRESSURE: 73880 -38.2619 -83.5161 123.951 -49.6699 -438.143 105.927 222.919 -34.3125 -336.003 GPRESSURE: 73880 -11.3858 -4.60669 139.358 -139.913 -403.677 64.9517 153.243 -83.6438 -277.603 PRESSAVG: 73880 53.3808 -31.4911 -2.79969 35.8903 -3.3736 34.3973 113.114 -40.2701 -1.4019 GPRESSAVG: 73880 58.6412 -28.8877 -0.242433 32.6376 -3.7132 27.5109 108.501 -39.3341 -6.42082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73880 CPU: 222.292, 0.00289537/step Wall: 222.292, 0.00289537/step, 0.00041822 hours remaining, 207.871094 MB of memory in use. ENERGY: 73880 511.7270 1520.7674 1864.7314 86.0018 -243975.1202 26520.7387 93.4370 0.0000 20324.4095 -193053.3072 177.4981 -213377.7167 -192987.9523 178.1643 -270.8028 -230.8885 530774.5793 16.2018 16.1691 PRESSURE: 73920 -32.8098 -64.9574 -128.143 -34.6953 228.313 186.102 -82.4222 0.522577 169.737 GPRESSURE: 73920 11.4427 -75.301 -84.1438 19.2621 250.052 191.251 -67.9865 -46.3627 201.602 PRESSAVG: 73920 39.9183 -62.7164 -32.5889 -29.298 -180.647 133.756 47.2377 -43.0167 36.2547 GPRESSAVG: 73920 35.1607 -60.0438 -31.4159 -28.816 -183.622 141.522 48.5282 -53.6137 43.1052 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73920 CPU: 222.407, 0.0028741/step Wall: 222.407, 0.0028741/step, 0.000383213 hours remaining, 207.871094 MB of memory in use. ENERGY: 73920 514.3514 1532.3752 1842.3294 84.8327 -244379.3487 26967.2523 96.4870 0.0000 20311.6297 -193030.0909 177.3865 -213341.7207 -192963.0213 178.3150 121.7467 154.3656 529279.6522 -34.8246 -35.1189 PRESSURE: 73960 -107.585 42.8921 88.0224 52.6633 -214.32 183.991 58.8759 2.10355 -23.2862 GPRESSURE: 73960 -69.0498 86.465 82.8617 -13.5119 -166.327 106.727 21.3284 49.2958 8.9564 PRESSAVG: 73960 -29.1873 -28.0824 35.6133 -4.43882 79.9426 198.354 32.6351 30.3156 43.434 GPRESSAVG: 73960 -26.3543 -33.223 35.9136 -5.1191 84.0033 203.928 29.3774 36.48 36.9482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73960 CPU: 222.523, 0.00288411/step Wall: 222.523, 0.00288411/step, 0.000352502 hours remaining, 207.871094 MB of memory in use. ENERGY: 73960 523.3588 1497.0222 1863.8373 79.9123 -244093.2787 26669.2650 92.9588 0.0000 20352.3622 -193014.5622 177.7422 -213366.9244 -192952.1576 177.9726 -115.0638 -75.4733 530039.3616 31.3964 31.5324 PRESSURE: 74000 209.858 79.1524 195.735 48.0018 114.601 10.5992 109.933 -84.5874 38.0037 GPRESSURE: 74000 282.946 73.7233 108.416 41.681 114.339 5.72414 176.216 -69.3819 78.1459 PRESSAVG: 74000 80.2252 -79.9924 76.54 -90.6134 -73.9671 144.992 18.5037 -7.64876 34.3065 GPRESSAVG: 74000 85.6646 -84.0205 79.1514 -84.5285 -78.6592 134.387 15.6334 -6.42604 34.0937 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74000 CPU: 222.64, 0.0029358/step Wall: 222.64, 0.0029358/step, 0.0003262 hours remaining, 207.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74000 508.9200 1532.8016 1858.9965 82.1184 -244649.4250 27108.6384 94.8251 0.0000 20438.5132 -193024.6119 178.4946 -213463.1250 -192961.3005 178.0301 120.8210 158.4769 529766.6660 13.5215 13.6997 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 -26.7316 62.0086 109.824 7.01405 -213.745 57.4225 9.09116 13.7604 -73.2216 GPRESSURE: 74040 -10.8527 86.5534 85.9901 35.8007 -136.646 42.8868 4.8839 16.5796 -50.2601 PRESSAVG: 74040 2.98793 11.0551 135.56 -34.6833 -45.5567 77.9133 42.7717 7.42347 -34.5544 GPRESSAVG: 74040 -0.552146 21.4355 130.172 -44.3582 -43.5124 80.2017 46.8829 11.6044 -33.403 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74040 CPU: 222.793, 0.00382665/step Wall: 222.793, 0.00382665/step, 0.000382665 hours remaining, 207.996094 MB of memory in use. ENERGY: 74040 526.3693 1509.1972 1857.0594 84.5006 -244269.9734 26730.8309 108.0166 0.0000 20531.2915 -192922.7078 179.3049 -213453.9993 -192858.8327 178.6794 -104.5661 -65.9195 530574.4053 -25.7077 -25.8225 PRESSURE: 74080 -22.4281 76.0574 209.892 8.55639 113.126 -51.8009 196.806 -49.2851 -109.669 GPRESSURE: 74080 39.7726 88.5047 222.548 24.9713 134.805 -59.3692 183.679 -60.1291 -96.7717 PRESSAVG: 74080 52.5061 11.5105 79.7061 -51.7121 -4.9838 21.5249 15.1106 6.12281 -21.7342 GPRESSAVG: 74080 50.9646 6.12688 79.4162 -47.7566 -2.21142 19.7512 21.1449 8.25892 -24.3883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74080 CPU: 222.911, 0.0029368/step Wall: 222.911, 0.0029368/step, 0.000261049 hours remaining, 207.996094 MB of memory in use. ENERGY: 74080 529.8050 1536.8647 1850.2418 73.8144 -244301.7464 26787.9668 98.3714 0.0000 20510.8355 -192913.8468 179.1262 -213424.6823 -192851.3794 178.9473 -6.3237 25.9354 529545.7146 8.5960 8.1216 PRESSURE: 74120 162.259 7.09801 165.893 -10.4693 2.83674 -47.0068 215.706 72.9681 322.688 GPRESSURE: 74120 196.102 31.3798 185.794 -24.69 23.4463 8.39918 198.997 4.2727 379.867 PRESSAVG: 74120 45.3645 60.7477 125.832 17.7457 -76.2831 -102.124 151.384 -42.5981 59.5228 GPRESSAVG: 74120 47.8907 58.9827 126.336 20.3928 -77.9541 -90.455 139.273 -41.7575 59.589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74120 CPU: 223.026, 0.00288926/step Wall: 223.026, 0.00288926/step, 0.00022472 hours remaining, 207.996094 MB of memory in use. ENERGY: 74120 500.4509 1515.0474 1855.8517 85.4413 -244503.7521 26967.0328 92.9393 0.0000 20557.7284 -192929.2602 179.5358 -213486.9886 -192865.4364 179.0614 162.5948 199.8051 529158.7629 9.5347 9.8418 PRESSURE: 74160 91.3567 31.1273 -81.4172 26.8842 -109.757 -43.1769 74.9002 81.1335 246.856 GPRESSURE: 74160 103.977 40.351 -126.115 -5.66645 -67.9647 -11.1471 47.4969 62.8967 302.913 PRESSAVG: 74160 86.3807 77.2906 -17.4467 68.7324 -151.381 17.9304 87.3413 146.469 6.50152 GPRESSAVG: 74160 81.0413 75.6873 -13.3873 71.9842 -148.302 11.0941 85.1988 140.188 8.07447 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74160 CPU: 223.141, 0.00288349/step Wall: 223.141, 0.00288349/step, 0.000192233 hours remaining, 207.996094 MB of memory in use. ENERGY: 74160 520.5279 1545.7228 1879.7581 79.1527 -244299.9552 26900.1629 98.6293 0.0000 20424.8074 -192851.1941 178.3749 -213276.0015 -192788.2757 178.2695 76.1520 112.9748 529900.9731 -19.4994 -19.7289 PRESSURE: 74200 -42.4937 25.0224 -0.356938 73.2535 -173.271 114.392 109.068 152.516 -94.4324 GPRESSURE: 74200 4.15278 59.1842 -4.84799 117.523 -129.422 85.0375 182.904 102.759 -80.7054 PRESSAVG: 74200 93.6327 -38.7558 -71.3384 -18.5206 -92.659 -27.6271 66.2309 53.3981 77.8797 GPRESSAVG: 74200 98.2165 -36.1351 -75.488 -19.2021 -97.4625 -26.5667 70.655 58.4498 77.8498 TIMING: 74200 CPU: 223.258, 0.00290919/step Wall: 223.258, 0.00290919/step, 0.000161622 hours remaining, 207.996094 MB of memory in use. ENERGY: 74200 521.3003 1548.6326 1853.7177 90.9943 -244141.7860 26608.5428 94.6299 0.0000 20572.2371 -192851.7314 179.6625 -213423.9685 -192785.0271 179.2891 -103.3989 -68.6582 530704.3491 26.2845 26.2013 PRESSURE: 74240 -197.701 -107.532 -84.6837 -26.7668 -163.395 43.847 -42.2082 -13.6708 32.4571 GPRESSURE: 74240 -188.303 -65.4534 -36.1972 -38.9917 -92.998 14.1373 -98.4687 28.688 68.3847 PRESSAVG: 74240 34.1267 -111.233 -37.6531 -37.557 -59.555 75.2578 43.6997 62.3141 8.90285 GPRESSAVG: 74240 34.2196 -102.179 -30.27 -41.5842 -58.4013 78.9265 37.2987 54.7308 7.30443 TIMING: 74240 CPU: 223.374, 0.00291371/step Wall: 223.374, 0.00291371/step, 0.000129498 hours remaining, 207.996094 MB of memory in use. ENERGY: 74240 516.3697 1534.8956 1862.4651 82.5056 -243912.2548 26639.3610 100.0801 0.0000 20359.2278 -192817.3499 177.8022 -213176.5777 -192754.0018 179.0097 -109.5463 -70.9720 530959.7533 -5.5085 -5.6258 PRESSURE: 74280 35.2333 -63.1162 27.8874 -1.08715 52.4136 250.137 33.675 107.305 -159.048 GPRESSURE: 74280 53.0431 -101.106 -64.5889 19.7847 78.665 227.241 134.392 159.892 -104.841 PRESSAVG: 74280 63.3635 -163.067 27.0069 -91.6913 3.9218 133.431 48.9204 37.5018 -86.7326 GPRESSAVG: 74280 60.8876 -176.651 25.6392 -90.206 6.98527 126.893 48.9322 41.5891 -87.1836 TIMING: 74280 CPU: 223.491, 0.00290864/step Wall: 223.491, 0.00290864/step, 9.69546e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 74280 506.1173 1511.2785 1857.1832 85.2129 -244185.9562 26731.3632 102.0290 0.0000 20548.4517 -192844.3205 179.4547 -213392.7722 -192781.0612 178.7866 -23.8002 8.9556 530457.5788 -6.4824 -6.4369 PRESSURE: 74320 73.7748 -190.664 -84.0413 -190.124 -205.828 94.2749 -111.21 -91.6016 -25.6462 GPRESSURE: 74320 113.912 -206.837 -78.5988 -243.036 -187.001 140.95 -112.21 -126.18 29.0713 PRESSAVG: 74320 -13.8863 -97.9728 9.00419 -67.1985 -38.7978 163.099 1.16375 -13.1906 9.35869 GPRESSAVG: 74320 -17.3294 -83.9101 6.53672 -75.5704 -41.479 159.891 6.22964 -11.2614 15.4913 TIMING: 74320 CPU: 223.606, 0.00289527/step Wall: 223.606, 0.00289527/step, 6.43394e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 74320 516.2134 1511.9403 1857.2861 70.3929 -244221.2342 26730.6220 93.3374 0.0000 20620.9285 -192820.5136 180.0877 -213441.4421 -192759.4010 179.1399 -52.5663 -14.6725 530236.2378 -14.4418 -14.4390 PRESSURE: 74360 -100.806 -16.6638 25.8218 -4.11892 -54.4041 109.601 -3.01202 -106.608 -116.815 GPRESSURE: 74360 -14.4416 43.1379 -19.5515 -3.06891 -46.5156 135.643 10.2785 -173.24 -89.5431 PRESSAVG: 74360 15.6561 5.21103 36.0523 14.6319 92.4954 70.8042 2.10209 -138.056 -77.3623 GPRESSAVG: 74360 20.1729 0.457329 35.0546 18.886 94.6754 82.5475 -3.33821 -145.739 -83.2012 TIMING: 74360 CPU: 223.722, 0.00289929/step Wall: 223.722, 0.00289929/step, 3.22143e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 74360 514.9490 1550.2002 1859.9348 77.9617 -244226.4648 26826.7288 99.0623 0.0000 20553.0454 -192744.5826 179.4949 -213297.6279 -192680.9337 179.2486 -90.6751 -50.1668 530704.2185 10.2631 10.5491 PRESSURE: 74400 -319.402 233.763 -12.8315 216.265 -118.298 71.8883 -28.6567 -22.2632 -249.861 GPRESSURE: 74400 -318.649 260.149 -34.0406 203.186 -41.1916 41.0832 22.2084 -29.3116 -215.428 PRESSAVG: 74400 36.6995 8.03377 68.3466 -0.404651 82.1676 34.8763 54.6563 -138.56 -111.006 GPRESSAVG: 74400 37.7432 7.26877 72.3457 -1.49351 80.3762 23.4644 54.2555 -134.427 -109.575 TIMING: 74400 CPU: 223.837, 0.00287301/step Wall: 223.837, 0.00287301/step, 0 hours remaining, 207.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74400 528.2478 1543.5517 1874.6088 87.3434 -243985.2722 26651.1049 97.4361 0.0000 20500.8934 -192702.0860 179.0394 -213202.9794 -192639.4266 179.5220 -229.1870 -191.7562 530465.8313 2.6204 2.8482 TCL: Setting parameter langevintemp to 183 TCL: Setting parameter langevinpistontemp to 183 TCL: Running for 600 steps PRESSURE: 74400 -321.285 235.658 -13.5816 218.161 -120.509 71.2124 -29.4069 -22.9392 -246.511 GPRESSURE: 74400 -319.081 260.251 -34.0037 203.289 -41.3017 40.8794 22.2453 -29.5155 -214.974 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 528.2478 1543.5517 1874.6088 87.3434 -243985.2723 26651.1050 97.4361 0.0000 20500.2758 -192702.7036 179.0340 -213202.9794 -192640.8010 179.0340 -229.4352 -191.7854 530465.8313 -229.4352 -191.7854 PRESSURE: 74440 -108.543 43.2361 104.646 32.4767 -113.694 -145.721 99.1001 -137.306 -105.22 GPRESSURE: 74440 -40.0184 97.0768 65.5066 26.1463 -91.2186 -128.842 54.9772 -123.351 -88.0002 PRESSAVG: 74440 -33.8247 111.31 -3.96885 101.93 20.6641 33.0697 -19.5775 5.63328 -26.4233 GPRESSAVG: 74440 -32.1831 116.562 -3.26819 97.1445 20.5109 39.0835 -17.9928 -1.50595 -27.8126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74440 CPU: 223.958, 0.00284973/step Wall: 223.958, 0.00284973/step, 0.000443291 hours remaining, 207.996094 MB of memory in use. ENERGY: 74440 509.9014 1540.2024 1875.3279 75.2027 -244029.8704 26715.7667 97.2777 0.0000 20541.6647 -192674.5268 179.3955 -213216.1915 -192604.5795 179.4321 -109.1521 -73.0791 530246.2388 -13.1947 -13.1616 PRESSURE: 74480 81.252 47.7268 -26.3658 53.3364 -9.22823 -258.209 -27.8648 -149.517 139.536 GPRESSURE: 74480 115.673 87.6537 -50.8581 33.0904 27.0886 -203.979 6.65421 -137.912 174.718 PRESSAVG: 74480 49.484 37.0512 113.02 25.5392 -11.0049 -104.035 107.345 -47.8228 -23.8475 GPRESSAVG: 74480 48.6201 38.2071 110.71 32.4282 -13.9611 -105.634 108.887 -38.2309 -20.4188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74480 CPU: 224.073, 0.00288252/step Wall: 224.073, 0.00288252/step, 0.000416364 hours remaining, 207.996094 MB of memory in use. ENERGY: 74480 520.7494 1520.7700 1877.4754 85.6648 -244158.6228 26833.3018 95.8154 0.0000 20594.2445 -192630.6015 179.8547 -213224.8460 -192564.6314 179.3446 70.5198 105.8266 529972.9165 4.8772 4.7468 PRESSURE: 74520 -132.933 -21.6576 97.5506 24.4502 -171.788 -48.2642 121.8 109.941 -252.805 GPRESSURE: 74520 -119.363 -16.728 101.655 -10.1146 -118.683 -146.706 172.072 148.766 -221.594 PRESSAVG: 74520 11.2619 -34.3721 34.0931 0.453677 -69.5994 -93.5584 56.1381 48.2467 105.925 GPRESSAVG: 74520 14.5514 -38.2291 25.2012 6.33783 -71.1881 -91.723 60.4149 44.0805 102.88 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74520 CPU: 224.189, 0.00288851/step Wall: 224.189, 0.00288851/step, 0.000385135 hours remaining, 207.996094 MB of memory in use. ENERGY: 74520 538.4952 1534.2177 1875.8362 81.1873 -243679.4656 26411.4312 97.5380 0.0000 20550.1714 -192590.5886 179.4698 -213140.7600 -192527.7581 179.7392 -185.8422 -153.2135 530415.4818 15.8624 15.4146 PRESSURE: 74560 88.1473 -36.1462 67.7599 -0.876116 251.94 -100.382 67.6805 -46.2945 19.287 GPRESSURE: 74560 100.183 -100.972 100.676 -5.62857 309.748 -151.816 46.2785 14.3407 62.5982 PRESSAVG: 74560 -37.0893 -74.8455 108.389 -32.6135 55.548 -108.94 112.944 3.94269 -97.0194 GPRESSAVG: 74560 -43.8248 -88.7269 108.885 -39.8369 60.001 -119.162 112.736 4.62126 -95.4392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74560 CPU: 224.305, 0.00291174/step Wall: 224.305, 0.00291174/step, 0.000355879 hours remaining, 207.996094 MB of memory in use. ENERGY: 74560 508.1614 1466.8972 1854.1131 89.7407 -244160.5483 26942.3721 96.3042 0.0000 20664.0908 -192538.8688 180.4646 -213202.9596 -192472.8878 180.0655 119.7915 157.5097 529639.1516 -26.1869 -26.4210 PRESSURE: 74600 -288.588 -100.577 55.4216 -79.5042 -272.93 -9.31681 46.3821 20.7986 -231.74 GPRESSURE: 74600 -284.103 -101.496 66.0916 -60.1253 -216.57 5.2269 15.7906 -20.2005 -185.116 PRESSAVG: 74600 -17.7878 -39.53 58.1308 -1.50543 102.155 -41.8988 66.9647 -0.822513 -30.5236 GPRESSAVG: 74600 -20.3376 -33.0519 55.3961 0.656012 104.268 -40.665 68.8969 -7.51138 -31.8183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74600 CPU: 224.422, 0.00290701/step Wall: 224.422, 0.00290701/step, 0.000323001 hours remaining, 207.996094 MB of memory in use. ENERGY: 74600 512.8234 1564.9659 1865.2395 78.3484 -243378.5204 26321.9000 106.7026 0.0000 20433.6921 -192494.8486 178.4525 -212928.5407 -192430.9656 179.9009 -264.4193 -228.5964 530910.2206 17.9480 17.3706 PRESSURE: 74640 189.226 -111.342 -8.19078 -135.11 41.5443 -81.6208 -50.7905 -90.7602 -180.828 GPRESSURE: 74640 282.131 -142.024 -26.1749 -184.661 28.7293 -21.3793 -74.6527 -85.8298 -135.266 PRESSAVG: 74640 -28.28 -30.6003 106.304 -32.1202 1.95692 -9.02194 60.33 -4.29888 -19.3594 GPRESSAVG: 74640 -24.9964 -31.7927 108.956 -27.4708 -3.9038 -2.57871 61.1188 6.09716 -16.782 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74640 CPU: 224.537, 0.00287385/step Wall: 224.537, 0.00287385/step, 0.000287385 hours remaining, 207.996094 MB of memory in use. ENERGY: 74640 520.6536 1513.3189 1876.0380 81.1335 -244016.4910 26863.5652 103.4604 0.0000 20541.3307 -192516.9909 179.3925 -213058.3215 -192455.4634 179.6166 16.6473 58.5312 530353.5258 -15.2275 -15.2274 PRESSURE: 74680 25.5513 -44.2079 24.7775 -84.3442 -141.359 -135.945 37.5907 -98.6957 -291.689 GPRESSURE: 74680 66.5815 -39.568 40.8115 -71.1159 -120.902 -80.5183 -7.67087 -117.079 -246.997 PRESSAVG: 74680 164.787 1.88354 52.9629 -35.041 -68.4231 -72.9363 37.0836 -69.2878 -108.469 GPRESSAVG: 74680 170.744 8.99785 54.9749 -41.862 -66.3452 -67.913 32.063 -74.5801 -117.081 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74680 CPU: 224.652, 0.00287734/step Wall: 224.652, 0.00287734/step, 0.000255763 hours remaining, 207.996094 MB of memory in use. ENERGY: 74680 552.1765 1501.9713 1866.8271 84.2182 -243739.6135 26506.2387 97.3214 0.0000 20614.5320 -192516.3284 180.0318 -213130.8603 -192454.1129 179.9120 -135.8321 -100.4393 530740.2810 -4.0350 -4.2274 PRESSURE: 74720 125.404 101.748 20.8611 50.7562 -151.987 -258.915 46.7776 -111.46 138.9 GPRESSURE: 74720 174.724 90.1087 -70.1733 70.9318 -134.152 -272.574 97.6779 -122.465 189.053 PRESSAVG: 74720 125.826 -51.5848 14.8162 -99.3901 -99.8593 -164.418 39.4045 -57.6618 -91.4051 GPRESSAVG: 74720 120.897 -53.6369 16.8777 -102.308 -101.032 -171.703 42.5211 -57.5474 -85.0879 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74720 CPU: 224.768, 0.00290295/step Wall: 224.768, 0.00290295/step, 0.000225785 hours remaining, 207.996094 MB of memory in use. ENERGY: 74720 555.2105 1539.5287 1852.2254 85.7132 -244017.2609 26804.1682 96.8481 0.0000 20581.4960 -192502.0707 179.7433 -213083.5668 -192435.2574 179.7831 37.4388 76.5415 529856.1330 -21.8127 -21.7408 PRESSURE: 74760 -253.377 34.5376 -33.1428 19.7917 -71.9249 -163.912 2.64607 -38.4227 181.326 GPRESSURE: 74760 -189.795 11.3099 -84.6073 43.9695 -35.8991 -62.4824 3.02118 -99.798 196.499 PRESSAVG: 74760 78.5501 118.578 -32.4619 78.3919 -110.527 -265.477 -2.56838 -125.041 37.989 GPRESSAVG: 74760 80.6562 111.804 -35.3908 87.3166 -110.517 -267.957 2.4731 -117.672 35.4293 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74760 CPU: 224.883, 0.00287893/step Wall: 224.883, 0.00287894/step, 0.000191929 hours remaining, 207.996094 MB of memory in use. ENERGY: 74760 536.6595 1545.5181 1870.7373 86.6716 -243694.6984 26625.9244 92.1283 0.0000 20478.7436 -192458.3156 178.8460 -212937.0592 -192391.6781 179.2723 -47.9920 -9.7317 529780.3280 2.0040 1.8562 PRESSURE: 74800 -202.363 -19.2841 11.2568 7.75314 -54.4497 -46.8461 8.50569 -84.8027 -12.6463 GPRESSURE: 74800 -141.758 -14.8951 -10.5245 -30.7518 -4.81542 -37.195 -25.878 -70.9365 3.34408 PRESSAVG: 74800 23.7636 -71.8128 -16.3225 -55.0887 -26.9483 -36.283 11.2891 2.28072 58.2183 GPRESSAVG: 74800 18.1984 -71.8224 -23.6375 -51.5032 -27.8365 -38.6539 11.5672 4.12182 65.6047 TIMING: 74800 CPU: 224.998, 0.00287427/step Wall: 224.998, 0.00287427/step, 0.000159682 hours remaining, 207.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74800 501.6615 1520.2311 1848.1044 88.7417 -243737.0785 26647.0243 88.3689 0.0000 20590.0974 -192452.8491 179.8184 -213042.9465 -192388.5176 179.7688 -89.8196 -47.7433 530017.2278 18.3446 18.6555 PRESSURE: 74840 126.899 -42.0431 88.3731 24.6846 109.872 111.017 24.6731 40.4096 40.5195 GPRESSURE: 74840 194.838 -17.9169 130.215 61.9385 134.395 113.38 64.3581 5.0038 62.7343 PRESSAVG: 74840 41.1762 7.89852 27.4216 53.4126 -83.3521 15.4145 -7.3301 -42.2482 -97.1889 GPRESSAVG: 74840 44.4088 -1.87745 33.1891 56.9917 -83.3244 18.9404 -12.546 -44.122 -100.71 TIMING: 74840 CPU: 225.113, 0.00287907/step Wall: 225.113, 0.00287907/step, 0.000127959 hours remaining, 207.996094 MB of memory in use. ENERGY: 74840 534.4592 1574.0471 1855.6638 76.1753 -244222.4416 27003.0157 99.7145 0.0000 20622.9247 -192456.4413 180.1051 -213079.3660 -192398.5241 180.3210 92.4300 130.6556 529126.9102 -46.4550 -46.5418 PRESSURE: 74880 -180.503 -51.5467 78.9205 7.24349 -380.686 -79.0156 64.4301 -46.2458 -217.903 GPRESSURE: 74880 -147.859 -28.8387 32.2154 -24.0419 -290.749 -136.716 60.748 -9.73583 -217.775 PRESSAVG: 74880 37.8889 -77.43 163.199 -8.7082 25.9094 110.436 117.983 86.9345 55.1591 GPRESSAVG: 74880 35.3501 -62.4644 165.552 -22.6535 30.9819 117.054 109.201 82.9653 52.865 TIMING: 74880 CPU: 225.228, 0.00288293/step Wall: 225.228, 0.00288293/step, 9.60976e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 74880 513.5610 1513.9132 1877.5685 87.4093 -243742.0339 26507.2247 95.5742 0.0000 20711.4172 -192435.3659 180.8780 -213146.7831 -192371.4293 180.1891 -259.6975 -218.7941 530162.3802 39.6525 39.7323 PRESSURE: 74920 70.1967 -65.7876 0.362953 -70.1993 152.958 -29.8697 37.6572 15.2777 -32.2156 GPRESSURE: 74920 69.7502 -38.5673 -26.4797 -60.2564 218.601 31.8237 16.1454 -48.8221 1.71855 PRESSAVG: 74920 47.3901 6.08425 -19.7187 24.3634 59.303 -136.945 -7.80201 -88.8743 -61.6209 GPRESSAVG: 74920 47.7462 0.705812 -20.9337 27.3335 59.6091 -130.49 -3.18332 -88.2842 -62.3922 TIMING: 74920 CPU: 225.344, 0.00288456/step Wall: 225.344, 0.00288456/step, 6.41013e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 74920 542.3684 1527.0987 1855.1933 67.3862 -243968.8010 26822.2461 95.8530 0.0000 20615.3701 -192443.2852 180.0392 -213058.6552 -192379.1542 180.4716 63.6464 96.6899 529815.2454 15.0241 14.9877 PRESSURE: 74960 -137.41 216.367 -62.1287 198.632 145.312 -108.491 -0.650509 -107.439 35.0241 GPRESSURE: 74960 -99.1912 200.415 -69.2348 189.699 181.893 -97.5371 -14.9281 -133.094 78.8401 PRESSAVG: 74960 14.0367 69.691 -32.1576 58.8001 -7.34461 -15.3565 12.994 -3.15075 -97.8864 GPRESSAVG: 74960 14.2175 74.687 -32.0846 55.2455 -8.80112 -13.7242 12.4023 -11.1493 -97.2893 TIMING: 74960 CPU: 225.459, 0.00287255/step Wall: 225.459, 0.00287255/step, 3.19173e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 74960 568.3477 1490.7979 1871.6536 84.3698 -243725.5781 26644.2039 93.8799 0.0000 20564.1296 -192408.1956 179.5917 -212972.3252 -192344.4036 179.8575 14.3088 53.8472 530082.2928 -30.3981 -30.6243 PRESSURE: 75000 93.5742 -69.6257 -11.8906 -93.5874 -155.195 -100.467 47.2721 -89.1029 -172.352 GPRESSURE: 75000 158.086 -27.0747 52.4177 -156.188 -147.467 -147.443 64.69 -86.4645 -128.607 PRESSAVG: 75000 87.793 8.75546 -49.4992 -5.1351 -1.47202 -77.7652 11.6355 -65.9566 -66.973 GPRESSAVG: 75000 91.2764 7.06855 -49.4932 1.16206 -6.41261 -80.9126 11.4258 -64.9838 -66.6125 TIMING: 75000 CPU: 225.576, 0.00294457/step Wall: 225.576, 0.00294457/step, 0 hours remaining, 207.996094 MB of memory in use. ENERGY: 75000 547.3044 1537.4188 1857.1430 78.6622 -243825.3062 26589.8238 98.2193 0.0000 20638.4219 -192478.3127 180.2405 -213116.7347 -192412.7299 180.0383 -77.9908 -39.3295 530106.9271 6.4493 6.0838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 184 TCL: Setting parameter langevinpistontemp to 184 TCL: Running for 600 steps PRESSURE: 75000 98.3215 -69.0074 -13.0423 -92.9689 -154.597 -100.035 46.1205 -88.6705 -172.533 GPRESSURE: 75000 158.756 -27.0124 52.3872 -156.125 -147.333 -147.126 64.6595 -86.1475 -129.337 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 75000 547.3044 1537.4188 1857.1430 78.6622 -243825.3062 26589.8239 98.2193 0.0000 20637.7975 -192478.9371 180.2350 -213116.7346 -192414.3440 180.2350 -76.2695 -39.3044 530106.9271 -76.2695 -39.3044 PRESSURE: 75040 -197.03 153.02 -106.713 101.441 -44.8243 -132.744 -61.5166 -121.039 -353.157 GPRESSURE: 75040 -127.462 163.949 -138.607 2.38558 -11.397 -25.0537 -94.0408 -101.431 -343.706 PRESSAVG: 75040 57.3693 26.7475 -52.1292 -13.2796 -44.8137 -1.56762 -6.57436 -14.0996 -26.4861 GPRESSAVG: 75040 55.0686 27.838 -50.2613 -19.5958 -41.4728 0.0881034 1.02929 -15.7605 -26.9841 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75040 CPU: 225.716, 0.00287083/step Wall: 225.716, 0.00287084/step, 0.000446574 hours remaining, 207.996094 MB of memory in use. ENERGY: 75040 531.6672 1506.1917 1859.6745 78.2338 -243608.5587 26426.7973 97.6976 0.0000 20639.6956 -192468.6011 180.2516 -213108.2966 -192400.3852 180.2946 -198.3372 -160.8551 530663.1978 -4.6435 -4.4627 PRESSURE: 75080 -325 -40.3741 53.9446 -34.6868 -67.2837 -29.4578 65.1838 37.1781 -20.0271 GPRESSURE: 75080 -341.363 -3.84008 37.2502 -88.6198 -19.2276 37.0571 103.36 1.47015 60.693 PRESSAVG: 75080 16.4251 3.37653 -7.28529 -18.5929 68.5442 -71.021 23.9783 -27.878 -62.9828 GPRESSAVG: 75080 8.24407 9.74448 -2.71425 -21.4762 73.0159 -74.2293 17.5849 -25.1335 -60.5319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75080 CPU: 225.831, 0.00288035/step Wall: 225.831, 0.00288035/step, 0.00041605 hours remaining, 207.996094 MB of memory in use. ENERGY: 75080 562.7606 1530.7607 1861.0169 79.8569 -243808.3594 26649.0003 92.8199 0.0000 20631.0737 -192401.0704 180.1763 -213032.1440 -192337.4975 180.0021 -137.4368 -99.9660 530627.5345 7.3289 6.9094 PRESSURE: 75120 -29.4469 -98.9214 -61.997 -66.1513 -217.842 -97.8398 -44.1277 -34.0976 -175.072 GPRESSURE: 75120 10.1779 -75.5705 -55.9483 -56.5584 -170.121 -164.308 -49.2342 8.98154 -157.971 PRESSAVG: 75120 -43.5983 20.1781 39.2764 49.5086 11.8855 -24.651 51.2888 49.5831 12.142 GPRESSAVG: 75120 -37.1174 11.1496 27.1114 53.2271 9.8708 -31.0775 52.4324 56.7691 7.84679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75120 CPU: 225.946, 0.00286324/step Wall: 225.946, 0.00286323/step, 0.000381765 hours remaining, 207.996094 MB of memory in use. ENERGY: 75120 554.8118 1544.5217 1848.5260 74.5310 -243922.4214 26700.5384 93.8442 0.0000 20678.2736 -192427.3747 180.5885 -213105.6484 -192365.2052 180.3166 -140.7870 -105.9713 530379.2624 -6.5236 -6.4666 PRESSURE: 75160 -82.5169 -25.374 -72.5134 42.6104 109.218 -97.7534 -36.6024 -71.4807 8.98883 GPRESSURE: 75160 -9.39897 -35.5386 -95.2239 -41.6844 152.256 -89.3909 35.762 -91.2448 8.33585 PRESSAVG: 75160 -7.37513 -91.9386 -44.3126 -55.1756 -16.0043 -18.1585 -14.8606 27.5452 -17.7847 GPRESSAVG: 75160 -10.1308 -92.7091 -45.1645 -56.1183 -16.5891 -22.7895 -8.61925 28.8316 -15.3513 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75160 CPU: 226.061, 0.00288153/step Wall: 226.061, 0.00288153/step, 0.000352187 hours remaining, 207.996094 MB of memory in use. ENERGY: 75160 529.7427 1513.6875 1875.1964 74.2827 -243951.0143 26847.4979 93.0367 0.0000 20632.0705 -192385.4999 180.1850 -213017.5704 -192323.1858 180.0863 11.8967 50.3975 529541.7508 -13.7214 -14.0237 PRESSURE: 75200 77.6003 -125.237 81.8804 -57.9741 60.0884 -21.4624 77.6983 27.4123 -46.3921 GPRESSURE: 75200 101.974 -118.622 82.3121 -7.42873 110.696 -90.2394 115.539 90.2258 -18.7687 PRESSAVG: 75200 -121.598 -70.4858 11.7318 12.227 65.3987 -51.5424 26.5793 -24.7357 99.9085 GPRESSAVG: 75200 -118.874 -72.7733 14.8318 18.7006 64.6743 -43.14 28.274 -28.6871 97.1385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75200 CPU: 226.177, 0.00289028/step Wall: 226.177, 0.00289028/step, 0.000321142 hours remaining, 207.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75200 528.0463 1523.3996 1881.9258 82.0815 -243860.3702 26800.4248 94.9330 0.0000 20612.9951 -192336.5642 180.0184 -212949.5592 -192276.6311 180.1526 30.4322 64.6338 529754.6746 14.5698 14.3129 PRESSURE: 75240 -163.044 89.338 3.10651 143.637 -101.096 -3.95949 -6.65648 80.1888 -96.6064 GPRESSURE: 75240 -103.088 28.3766 -44.1405 140.243 -83.3325 8.18637 13.6191 62.3116 -64.4995 PRESSAVG: 75240 80.1843 -69.2141 33.4544 -13.8198 65.2201 8.30376 35.0972 77.2753 -124.951 GPRESSAVG: 75240 81.2727 -67.9971 27.2201 -20.3554 66.4723 2.5935 35.4077 79.1429 -128.418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75240 CPU: 226.291, 0.00284976/step Wall: 226.291, 0.00284976/step, 0.000284976 hours remaining, 207.996094 MB of memory in use. ENERGY: 75240 541.9753 1508.5853 1848.3394 89.3734 -243606.4270 26589.9992 96.3732 0.0000 20624.4310 -192307.3501 180.1183 -212931.7811 -192247.7420 180.0997 -120.2486 -83.6401 530448.0635 6.8178 6.4423 PRESSURE: 75280 149.897 69.9775 157.384 57.1892 -47.3513 2.5424 110.421 114.985 -290.876 GPRESSURE: 75280 141.309 33.8166 151.095 63.4485 -11.8227 -85.31 88.3545 153.019 -192.128 PRESSAVG: 75280 68.9272 46.6313 127.288 69.5474 -62.2946 -6.42762 83.5512 101.766 37.2613 GPRESSAVG: 75280 62.0881 45.3916 134.724 71.2441 -58.9894 -10.9264 80.1184 106.308 41.7733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75280 CPU: 226.405, 0.00285976/step Wall: 226.405, 0.00285976/step, 0.000254201 hours remaining, 207.996094 MB of memory in use. ENERGY: 75280 524.1172 1512.7600 1855.5167 86.4228 -243649.9482 26579.7217 96.1797 0.0000 20752.5652 -192242.6650 181.2373 -212995.2301 -192176.2447 181.1790 -62.7769 -20.8807 530385.6227 14.6313 14.9573 PRESSURE: 75320 -29.6444 76.5504 107.569 21.058 -266.627 12.4199 155.871 45.6518 -88.3839 GPRESSURE: 75320 58.8127 43.1287 156.975 91.0899 -245.34 13.6207 110.053 73.8548 -86.0295 PRESSAVG: 75320 36.1302 39.0676 78.3512 -7.09367 26.8597 6.36084 79.946 79.7025 -83.9788 GPRESSAVG: 75320 43.8126 40.35 85.8205 -5.95353 22.964 15.0318 76.5368 69.7849 -88.6548 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75320 CPU: 226.52, 0.00287331/step Wall: 226.52, 0.00287331/step, 0.000223479 hours remaining, 207.996094 MB of memory in use. ENERGY: 75320 517.0338 1537.8083 1853.8357 87.4796 -243547.5599 26513.0926 97.5832 0.0000 20731.8539 -192208.8728 181.0564 -212940.7267 -192139.8165 180.4239 -128.2185 -90.8521 530770.3152 -6.9963 -7.2927 PRESSURE: 75360 -152.82 -29.906 60.9855 -55.9442 -126.663 56.8194 161.523 71.3703 138.398 GPRESSURE: 75360 -172.953 -22.3697 -23.3017 -85.8111 -48.4502 59.8266 187.39 108.073 191.414 PRESSAVG: 75360 103.332 34.2065 31.1674 -4.95275 -215.443 81.7627 113.647 100.153 151.791 GPRESSAVG: 75360 102.397 32.5552 26.61 -0.401593 -216.218 78.8486 117.584 100.583 151.821 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75360 CPU: 226.636, 0.00290057/step Wall: 226.636, 0.00290057/step, 0.000193371 hours remaining, 207.996094 MB of memory in use. ENERGY: 75360 525.7249 1528.1898 1866.8552 76.8045 -243560.4030 26667.3750 94.8969 0.0000 20658.9458 -192141.6109 180.4197 -212800.5567 -192079.6634 181.0204 -47.0280 -9.9964 530866.7706 13.2266 12.6664 PRESSURE: 75400 97.181 -39.5971 -209.468 -22.2973 81.3617 -1.09566 -93.2389 42.2922 -81.7681 GPRESSURE: 75400 131.159 -72.0236 -171.03 13.2218 88.5816 96.1671 -35.0524 11.9802 -7.28022 PRESSAVG: 75400 113.818 -11.955 -57.369 -16.4725 -68.9723 73.0041 61.2339 95.3036 -35.9648 GPRESSAVG: 75400 109.023 -6.9022 -59.8821 -16.9005 -71.3818 73.5075 55.5717 104.726 -28.9116 TIMING: 75400 CPU: 226.752, 0.00290296/step Wall: 226.752, 0.00290297/step, 0.000161276 hours remaining, 207.996094 MB of memory in use. ENERGY: 75400 515.5858 1474.1067 1860.4109 83.1452 -243767.2928 26857.3347 92.2641 0.0000 20681.4661 -192202.9793 180.6164 -212884.4454 -192134.7729 180.7503 32.2582 70.8201 530348.0670 2.9602 2.9097 PRESSURE: 75440 113.299 76.1873 28.4156 113.573 -172.665 -252.758 43.7005 -248.641 -19.3683 GPRESSURE: 75440 144.864 87.1083 10.3006 112.558 -163.371 -264.079 43.6753 -246.01 48.1915 PRESSAVG: 75440 12.6256 -70.0238 22.8243 -40.1677 -56.7976 -53.7228 95.1815 -26.2246 35.5801 GPRESSAVG: 75440 18.1839 -69.9382 20.9083 -39.6648 -60.6527 -50.1651 99.1589 -33.8836 32.6105 TIMING: 75440 CPU: 226.868, 0.00288338/step Wall: 226.868, 0.00288338/step, 0.00012815 hours remaining, 207.996094 MB of memory in use. ENERGY: 75440 535.1374 1515.2423 1870.4459 74.2552 -243712.3973 26636.0706 96.4987 0.0000 20760.5689 -192224.1784 181.3072 -212984.7473 -192153.6220 180.9897 -26.2448 9.8947 530102.5581 -2.8640 -3.2861 PRESSURE: 75480 -69.4635 -56.6937 169.462 -53.852 -73.4126 33.1381 81.4639 9.63998 -2.22884 GPRESSURE: 75480 -33.2239 -47.5212 129.409 -32.4868 -20.848 15.6246 112.595 22.0909 21.9575 PRESSAVG: 75480 114.359 44.616 99.9327 60.373 -180.973 -27.6503 58.5349 -43.165 95.821 GPRESSAVG: 75480 111.408 41.1408 96.4775 54.5427 -177.361 -29.5317 61.8164 -43.4503 95.152 TIMING: 75480 CPU: 226.983, 0.00288078/step Wall: 226.983, 0.00288078/step, 9.60261e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 75480 513.7042 1494.3648 1847.6787 80.7585 -243495.7129 26494.3398 99.7815 0.0000 20738.7015 -192226.3840 181.1162 -212965.0855 -192158.9119 180.7304 -48.3683 -10.7048 530547.9159 9.7355 9.7331 PRESSURE: 75520 50.3338 -44.8607 113.759 -55.3019 71.0153 -28.3728 21.1087 -87.4529 214.101 GPRESSURE: 75520 88.7214 -21.9183 94.1795 -42.0334 98.9115 -53.919 -15.5211 -30.0603 259.272 PRESSAVG: 75520 35.7681 -24.7154 140.728 -26.1508 5.36368 -21.2728 40.6294 -67.0027 -28.3027 GPRESSAVG: 75520 36.804 -24.4732 150.427 -25.0612 4.13539 -22.845 28.3691 -60.6623 -28.2011 TIMING: 75520 CPU: 227.098, 0.00287166/step Wall: 227.098, 0.00287166/step, 6.38147e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 75520 506.4017 1545.7894 1848.3193 81.4338 -243705.8466 26780.4863 100.8034 0.0000 20691.2146 -192151.3981 180.7015 -212842.6127 -192087.4317 180.7589 111.8167 148.9683 530354.6081 4.2763 4.2461 PRESSURE: 75560 41.4831 129.869 227.654 114.086 -173.569 51.7988 163.296 16.2915 -150.884 GPRESSURE: 75560 56.1633 169.583 163.827 33.1341 -118.442 16.6488 188.703 41.2081 -107.532 PRESSAVG: 75560 38.4443 5.40528 125.133 -4.6029 -107.635 105.175 53.9367 52.9061 61.695 GPRESSAVG: 75560 37.8004 5.91867 117.621 -8.25752 -104.116 104.178 61.1801 50.5072 59.3115 TIMING: 75560 CPU: 227.214, 0.00289899/step Wall: 227.214, 0.00289899/step, 3.2211e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 75560 533.5264 1496.7814 1866.7687 83.9122 -243452.2427 26530.4846 95.2713 0.0000 20690.6171 -192154.8810 180.6963 -212845.4982 -192090.7041 181.0210 -94.3232 -56.6038 530649.3476 -2.4986 -2.3346 PRESSURE: 75600 85.063 29.0499 132.125 48.0731 68.6937 125.423 76.2359 96.1873 128.504 GPRESSURE: 75600 114.228 97.9462 108.708 91.5921 83.838 86.3848 64.2389 150.554 189.917 PRESSAVG: 75600 24.5774 29.3241 204.229 34.243 23.1669 67.4096 135.948 29.0402 46.8849 GPRESSAVG: 75600 23.4268 27.2149 206.01 39.1876 21.9392 69.1823 138.795 28.9459 49.7878 TIMING: 75600 CPU: 227.329, 0.00287149/step Wall: 227.329, 0.00287149/step, 0 hours remaining, 207.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75600 507.3393 1534.2738 1869.4442 78.2416 -243626.2717 26704.9032 94.3258 0.0000 20703.1231 -192134.6207 180.8055 -212837.7438 -192070.9741 181.1463 94.0869 129.3275 529833.0759 31.5430 31.7179 TCL: Setting parameter langevintemp to 185 TCL: Setting parameter langevinpistontemp to 185 TCL: Running for 600 steps PRESSURE: 75600 88.3986 29.3808 132.316 48.4044 69.2331 122.373 76.4262 93.1372 124.975 GPRESSURE: 75600 114.403 98.2785 108.92 91.9249 83.9169 86.0211 64.4505 150.191 189.511 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 507.3393 1534.2738 1869.4442 78.2416 -243626.2729 26704.9032 94.3258 0.0000 20702.4965 -192135.2486 180.8001 -212837.7451 -192071.0632 180.8001 94.2022 129.2770 529833.0759 94.2022 129.2770 PRESSURE: 75640 6.51346 18.9187 9.03875 37.1185 -95.0009 18.205 -12.7692 111.278 223.262 GPRESSURE: 75640 55.0954 88.2734 75.016 -62.5716 -55.9474 -4.21818 -158.299 85.6247 237.567 PRESSAVG: 75640 -3.14386 -26.8574 9.28109 -9.8713 -211.96 52.1047 -15.8936 80.8971 152.576 GPRESSAVG: 75640 -1.62202 -19.4633 7.93543 -9.83346 -213.727 54.518 -22.2514 73.5454 152.029 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75640 CPU: 227.451, 0.00289842/step Wall: 227.451, 0.00289842/step, 0.000450865 hours remaining, 207.996094 MB of memory in use. ENERGY: 75640 518.5355 1537.2454 1844.2857 85.8158 -243759.0405 26816.4576 93.5940 0.0000 20720.8291 -192142.2772 180.9602 -212863.1063 -192076.3377 180.7797 44.9249 78.9049 529827.9422 -20.8425 -21.1068 PRESSURE: 75680 -120.812 -63.667 88.5065 -0.641865 -454.881 -3.39096 24.4069 85.7938 -217.624 GPRESSURE: 75680 -86.6559 -54.0584 83.1448 -26.1838 -416.889 -42.541 0.451571 152.897 -177.385 PRESSAVG: 75680 60.8638 -45.0138 118.173 -10.6523 -115.873 -42.0858 74.4614 50.4866 82.5129 GPRESSAVG: 75680 57.8357 -53.8467 117.556 -8.63687 -113.732 -43.1989 81.2317 57.3043 83.476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75680 CPU: 227.566, 0.00288051/step Wall: 227.566, 0.00288051/step, 0.000416074 hours remaining, 207.996094 MB of memory in use. ENERGY: 75680 538.4599 1535.5660 1849.8863 76.8900 -243023.8414 26209.8411 98.7028 0.0000 20636.0011 -192078.4943 180.2193 -212714.4954 -192009.9644 180.5121 -264.4390 -226.9765 531044.4986 9.1678 9.1934 PRESSURE: 75720 176.608 -70.5638 129.221 -10.6987 117.318 -91.2133 53.4806 -0.366329 81.9113 GPRESSURE: 75720 225.06 -121.643 99.1674 -91.2576 100.171 -129.61 68.1166 39.397 151.36 PRESSAVG: 75720 -98.7519 -106.105 83.7007 -42.36 -56.4102 -89.0094 7.33894 2.28642 19.1416 GPRESSAVG: 75720 -89.1815 -100.214 87.6854 -49.1395 -56.7171 -98.4756 4.41162 5.76927 9.6648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75720 CPU: 227.683, 0.00290624/step Wall: 227.683, 0.00290624/step, 0.000387498 hours remaining, 207.996094 MB of memory in use. ENERGY: 75720 502.0192 1512.3179 1868.3177 82.6210 -243729.6388 26818.2853 94.1352 0.0000 20763.2003 -192088.7423 181.3302 -212851.9426 -192022.8597 180.8210 125.2791 158.8637 530214.4491 -45.3402 -45.4112 PRESSURE: 75760 -167.048 -77.8178 126.035 -34.9379 -72.7382 -94.8024 42.3096 41.9784 15.7102 GPRESSURE: 75760 -193.536 -67.0122 73.797 29.1591 -31.083 -81.8281 -34.4587 12.1955 104.275 PRESSAVG: 75760 60.2096 -13.5072 125.278 43.8363 5.49194 9.87016 41.908 125.923 -24.761 GPRESSAVG: 75760 54.1706 -17.4804 118.896 48.1992 2.35247 16.4136 47.4617 122.833 -15.5076 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75760 CPU: 227.798, 0.00288655/step Wall: 227.798, 0.00288655/step, 0.0003528 hours remaining, 207.996094 MB of memory in use. ENERGY: 75760 540.1680 1539.6331 1841.7273 73.6880 -243426.9633 26489.4962 95.3389 0.0000 20715.8508 -192131.0609 180.9167 -212846.9117 -192068.4246 181.0299 -74.6921 -40.1147 530984.3681 13.6468 13.6718 PRESSURE: 75800 -86.1398 -55.4082 -87.489 -34.5318 -35.8305 166.014 -0.700132 263.355 -79.9603 GPRESSURE: 75800 -45.1322 -52.847 -88.227 -62.3527 -18.9563 238.065 -39.0696 235.309 -34.0229 PRESSAVG: 75800 -105.572 -64.8348 49.5536 -38.8243 -48.1582 -63.2439 35.2174 58.0391 130.994 GPRESSAVG: 75800 -106.968 -51.6146 59.9317 -47.5485 -46.7854 -59.8972 28.443 52.0087 130.93 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75800 CPU: 227.913, 0.00286935/step Wall: 227.913, 0.00286935/step, 0.000318817 hours remaining, 207.996094 MB of memory in use. ENERGY: 75800 499.6239 1524.4407 1867.0633 70.0980 -243217.8158 26411.7887 101.5395 0.0000 20684.2073 -192059.0544 180.6403 -212743.2618 -191992.9271 180.4383 -67.3102 -32.7038 530781.7735 -7.5785 -7.6078 PRESSURE: 75840 56.8843 42.1379 -101.799 46.946 -17.2468 -49.9657 42.3098 -3.2603 228.24 GPRESSURE: 75840 53.3543 -4.05306 -136.535 72.6293 35.58 -103.691 57.0906 64.3323 284.424 PRESSAVG: 75840 14.4536 -77.5966 -83.0564 -66.7051 -25.2852 -20.3343 58.0979 44.7836 17.7448 GPRESSAVG: 75840 15.9998 -89.5679 -82.3923 -59.8538 -25.9052 -29.5058 54.9594 51.5678 16.8273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75840 CPU: 228.029, 0.0029028/step Wall: 228.029, 0.0029028/step, 0.00029028 hours remaining, 207.996094 MB of memory in use. ENERGY: 75840 489.3531 1523.5081 1869.7856 86.6419 -243589.1354 26676.6144 93.7745 0.0000 20792.8135 -192056.6443 181.5888 -212849.4578 -191995.0160 181.2570 89.2924 124.4526 529475.1591 2.3044 2.3073 PRESSURE: 75880 100.202 37.6432 -84.9369 35.9639 -162.797 -59.2562 25.7753 -29.2488 9.65055 GPRESSURE: 75880 161.621 66.2429 -138.896 82.8089 -79.2908 -30.8396 69.9011 -26.0005 -14.8429 PRESSAVG: 75880 -1.71828 80.2712 -16.2781 78.3173 0.654046 -43.9459 107.046 -8.60662 -26.544 GPRESSAVG: 75880 1.28352 79.5827 -25.8005 77.7023 1.67067 -40.6219 114.883 -7.65404 -30.149 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75880 CPU: 228.144, 0.00286122/step Wall: 228.144, 0.00286122/step, 0.000254331 hours remaining, 207.996094 MB of memory in use. ENERGY: 75880 526.5787 1491.4322 1856.9329 89.3758 -243406.1126 26593.2268 93.9281 0.0000 20677.1783 -192077.4598 180.5789 -212754.6381 -192013.9716 180.8468 -17.6482 22.4956 529203.3885 -9.2027 -9.0649 PRESSURE: 75920 222.621 64.6342 176.013 84.6507 -41.0784 66.1683 233.467 156.638 -244.394 GPRESSURE: 75920 234.613 -18.5746 241.096 118.605 21.0449 81.0022 249.261 120.025 -202.686 PRESSAVG: 75920 113.066 62.4196 35.4507 81.2527 45.2824 -73.6807 124.477 -15.4588 -90.0584 GPRESSAVG: 75920 110.104 62.4362 37.6166 77.1468 46.5308 -75.6088 126.469 -17.9749 -88.361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75920 CPU: 228.258, 0.00287382/step Wall: 228.258, 0.00287382/step, 0.00022352 hours remaining, 207.996094 MB of memory in use. ENERGY: 75920 500.9465 1521.0975 1880.6555 73.0096 -243285.7202 26449.9183 104.1376 0.0000 20743.6075 -192012.3478 181.1591 -212755.9553 -191949.2781 180.9455 -20.9505 17.6573 529910.5931 22.7632 22.7578 PRESSURE: 75960 131.741 31.1542 2.89123 32.0683 74.8011 -200.568 -74.7668 -195.588 143.599 GPRESSURE: 75960 170.774 40.272 25.8758 22.1328 139.558 -188.341 -15.612 -191.916 160.404 PRESSAVG: 75960 65.4892 87.2608 84.0569 90.6595 -48.6151 -49.7104 70.9265 -0.896192 22.7109 GPRESSAVG: 75960 68.2772 87.1509 88.7723 96.3753 -50.956 -41.661 73.9169 -2.67255 22.1089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75960 CPU: 228.375, 0.0029198/step Wall: 228.375, 0.0029198/step, 0.000194653 hours remaining, 207.996094 MB of memory in use. ENERGY: 75960 527.5976 1529.3025 1857.9619 83.8327 -243600.2196 26805.7571 99.1309 0.0000 20715.2659 -191981.3708 180.9116 -212696.6367 -191919.8344 181.1543 116.7138 156.9121 528635.9122 13.1950 13.1434 PRESSURE: 76000 -114.788 223.176 213.112 183.447 -57.9488 105.58 84.3036 10.7947 125.135 GPRESSURE: 76000 -102.18 233.298 264.917 153.289 -29.6478 169.506 70.6204 -53.2539 200.855 PRESSAVG: 76000 9.14238 69.6368 127.671 47.6316 22.2597 0.693262 0.442619 -47.5003 46.2889 GPRESSAVG: 76000 11.2033 71.336 132.226 40.8595 22.392 1.74474 -12.7885 -55.0347 44.416 TIMING: 76000 CPU: 228.494, 0.00295875/step Wall: 228.494, 0.00295875/step, 0.000164375 hours remaining, 207.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76000 524.0290 1505.9858 1867.0796 70.9195 -243256.4025 26470.5542 100.3554 0.0000 20836.2701 -191881.2089 181.9683 -212717.4790 -191816.9318 181.5126 -15.8672 23.0088 528823.1202 25.8970 26.0037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 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: 76040 -244.538 70.6676 94.3304 19.7819 13.9797 59.2296 37.3429 -38.5499 52.9102 GPRESSURE: 76040 -156.394 162.83 102.103 -20.2912 28.8209 174.093 8.80692 -11.5125 63.6784 PRESSAVG: 76040 -28.8232 125.254 59.1724 71.1177 -68.879 148.576 -28.9118 51.7133 100.859 GPRESSAVG: 76040 -31.5319 127.029 56.6244 82.8857 -69.0484 140.104 -35.1687 59.8207 103.009 TIMING: 76040 CPU: 228.914, 0.0105019/step Wall: 228.914, 0.0105019/step, 0.000466752 hours remaining, 207.996094 MB of memory in use. ENERGY: 76040 508.9535 1529.5356 1861.3742 93.8009 -242952.7374 26302.9772 103.7081 0.0000 20702.3952 -191849.9926 180.7992 -212552.3879 -191789.4684 181.7263 -59.2161 -21.2983 529407.9506 1.0524 0.8096 PRESSURE: 76080 66.6151 34.3394 -52.843 -7.18048 38.7899 7.2212 -64.2581 -34.1226 205.858 GPRESSURE: 76080 94.9581 4.80405 -44.4329 -33.855 51.0147 65.9959 -54.6885 -77.1873 271.806 PRESSAVG: 76080 57.0413 37.6578 7.08959 0.363172 37.8839 47.5176 -30.0391 -28.7933 -43.3584 GPRESSAVG: 76080 52.4103 35.8029 5.49143 -9.78869 41.6849 52.082 -23.5453 -26.0691 -42.8452 TIMING: 76080 CPU: 229.03, 0.00290073/step Wall: 229.03, 0.00290074/step, 9.66914e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 76080 528.0970 1493.2347 1858.9337 83.2870 -243570.8801 26787.2679 92.1982 0.0000 20876.5758 -191851.2858 182.3203 -212727.8616 -191783.0332 181.8646 103.7544 139.2595 528839.7544 17.1890 17.0834 PRESSURE: 76120 25.2454 114.051 83.9342 80.7371 29.8355 -30.4007 98.8334 66.4784 -61.7566 GPRESSURE: 76120 77.5343 216.972 43.1446 27.6916 39.2692 -12.0803 49.9926 43.5766 -13.6443 PRESSAVG: 76120 7.56689 14.5807 -38.8613 -29.0125 -102.614 11.8983 -30.8263 32.0465 26.4956 GPRESSAVG: 76120 9.01568 22.2214 -43.3978 -31.6573 -108.55 22.9673 -33.9089 21.7261 30.0643 TIMING: 76120 CPU: 229.145, 0.00288883/step Wall: 229.145, 0.00288883/step, 6.41962e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 76120 497.6535 1522.2103 1870.6091 85.1054 -243066.5310 26388.4862 91.4954 0.0000 20743.0425 -191867.9286 181.1541 -212610.9711 -191803.4160 181.6343 -2.2252 34.3864 529206.8665 -22.8504 -23.1567 PRESSURE: 76160 -81.1359 31.6032 33.749 53.9742 -34.2575 -199.879 65.2839 -89.5503 -209.111 GPRESSURE: 76160 21.7456 -8.24575 -24.9851 53.1173 -12.0002 -194.49 108.527 -128.689 -218.352 PRESSAVG: 76160 -0.755078 70.9519 61.2211 69.4655 -1.60131 -101.224 80.9138 7.11463 -46.1585 GPRESSAVG: 76160 -0.0836148 65.1428 57.7592 76.0612 0.253017 -109.779 87.9261 17.0503 -49.0392 TIMING: 76160 CPU: 229.26, 0.00287444/step Wall: 229.26, 0.00287444/step, 3.19382e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 76160 534.7356 1500.5221 1878.4843 81.9081 -243177.5043 26354.7958 97.2372 0.0000 20886.2934 -191843.5277 182.4052 -212729.8211 -191777.9668 181.8591 -108.1683 -69.5354 529203.9893 -16.1716 -16.2899 LDB: ============= START OF LOAD BALANCING ============== 232.97 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 232.97 LDB: =============== DONE WITH MIGRATION ================ 232.972 PRESSURE: 76200 -130.904 48.1247 36.458 125.63 -166.523 -27.8522 61.7818 71.4997 71.3042 GPRESSURE: 76200 -33.4244 85.3543 -35.1649 143.232 -147.991 -43.0082 89.3282 -9.33673 59.7732 PRESSAVG: 76200 35.02 -21.1679 -34.0945 31.2326 3.87048 -102.759 9.93691 19.6071 -77.6933 GPRESSAVG: 76200 37.4602 -19.5984 -27.6904 29.4785 5.86178 -97.8845 11.0342 10.9346 -82.7237 TIMING: 76200 CPU: 229.379, 0.00296785/step Wall: 229.379, 0.00296785/step, 0 hours remaining, 209.019531 MB of memory in use. ENERGY: 76200 528.2989 1508.4241 1841.2470 88.5427 -243158.0795 26372.6761 98.3937 0.0000 20900.8080 -191819.6891 182.5320 -212720.4971 -191754.1568 182.0271 -75.3743 -40.5475 529010.6664 -12.9343 -13.1339 TCL: Setting parameter langevintemp to 186 TCL: Setting parameter langevinpistontemp to 186 TCL: Running for 600 steps PRESSURE: 76200 -131.015 46.9192 36.8218 124.425 -162.663 -26.0809 62.1459 73.271 67.0565 GPRESSURE: 76200 -33.1396 85.488 -35.3366 143.365 -148.118 -42.7896 89.1568 -9.11815 59.493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 76200 528.2989 1508.4241 1841.2470 88.5427 -243158.0797 26372.6761 98.3937 0.0000 20900.1810 -191820.3163 182.5265 -212720.4973 -191755.7862 182.5265 -75.5406 -40.5883 529010.6664 -75.5406 -40.5883 PRESSURE: 76240 -244.414 -86.3966 -10.577 54.9419 106.136 -25.5017 -3.44492 22.5395 -247.644 GPRESSURE: 76240 -195.144 -95.9145 34.4781 47.4347 149.953 -63.9427 -43.2998 -16.5484 -219.255 PRESSAVG: 76240 -47.4017 -42.0119 40.3949 61.3968 89.6352 -96.6793 40.8366 -24.9749 9.29832 GPRESSAVG: 76240 -47.7166 -55.3752 38.4142 68.6771 88.117 -109.412 37.9407 -13.0436 11.3669 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76240 CPU: 229.501, 0.00289065/step Wall: 229.501, 0.00289066/step, 0.000449658 hours remaining, 209.222656 MB of memory in use. ENERGY: 76240 517.4585 1512.2614 1868.3177 82.4318 -243044.4390 26277.6158 98.6665 0.0000 20957.5473 -191730.1401 183.0275 -212687.6873 -191666.4652 181.9304 -128.6409 -88.1486 529076.5030 17.1773 17.2558 LDB: ============= START OF LOAD BALANCING ============== 233.266 LDB: Largest compute 4827 load 0.027352 is 23.4% of average load 0.117036 LDB: Average compute 0.001711 is 1.5% of average load 0.117036 LDB: TIME 233.269 LOAD: AVG 0.117036 MAX 0.168057 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 209.223 MB LDB: TIME 233.269 LOAD: AVG 0.117036 MAX 0.168057 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: TIME 233.269 LOAD: AVG 0.117036 MAX 0.168057 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 233.271 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 233.275 PRESSURE: 76280 -93.9687 -122.699 175.143 52.5013 -120.302 -29.1351 109.442 10.107 89.1272 GPRESSURE: 76280 -92.9488 -108.719 165.421 42.5914 -22.2915 -111.829 187.913 38.3821 104.414 PRESSAVG: 76280 -29.3691 -104.562 66.2522 56.7244 16.7979 -37.8635 32.218 7.83992 75.3455 GPRESSAVG: 76280 -31.0236 -89.2088 69.7809 45.5924 16.4811 -29.973 32.3453 -0.654742 77.5515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76280 CPU: 229.628, 0.00315988/step Wall: 229.628, 0.00315988/step, 0.000456427 hours remaining, 207.156250 MB of memory in use. ENERGY: 76280 515.1565 1494.4706 1859.0922 74.5586 -243162.2401 26485.3912 96.4377 0.0000 20925.9595 -191711.1737 182.7516 -212637.1333 -191649.5429 182.5986 -41.7144 -3.6087 529201.0517 20.9248 21.0030 PRESSURE: 76320 -21.2693 -99.0758 -14.7773 25.043 33.7636 103.191 -75.7913 117.183 -137.506 GPRESSURE: 76320 4.57999 -135.143 42.8292 -13.2119 94.6337 75.3484 -131.694 132.782 -111.844 PRESSAVG: 76320 23.6406 -78.6431 65.6569 74.0391 -74.4579 -6.59369 -1.59064 22.5073 -18.292 GPRESSAVG: 76320 24.3138 -95.8464 63.3913 88.5819 -76.4453 -16.6748 -2.81491 36.5393 -15.5904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76320 CPU: 229.745, 0.00293291/step Wall: 229.745, 0.00293291/step, 0.000391054 hours remaining, 207.156250 MB of memory in use. ENERGY: 76320 537.2132 1506.2251 1855.4405 77.6030 -243171.3445 26549.9479 94.5679 0.0000 20884.6155 -191665.7313 182.3905 -212550.3469 -191602.6484 182.3851 -41.6705 -4.2101 529187.2219 -23.0364 -22.5740 PRESSURE: 76360 131.569 27.2311 127.431 101.246 68.0501 175.958 111.893 72.3507 -5.10396 GPRESSURE: 76360 179.227 -6.6145 102.04 87.9121 90.766 132.957 71.9534 107.597 35.5191 PRESSAVG: 76360 84.8135 -8.15872 -8.68673 91.0348 27.6942 122.178 -43.9668 79.5279 -2.34279 GPRESSAVG: 76360 83.5712 8.61519 -15.7014 86.1161 30.7691 132.838 -42.544 76.1314 -5.06799 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76360 CPU: 229.862, 0.00293511/step Wall: 229.862, 0.00293511/step, 0.000358735 hours remaining, 207.156250 MB of memory in use. ENERGY: 76360 513.5414 1486.5703 1841.0138 76.9139 -242944.8262 26435.9874 95.2660 0.0000 20797.0319 -191698.5016 181.6257 -212495.5335 -191631.0817 181.8658 64.8384 101.8372 529256.4686 36.7217 36.4241 PRESSURE: 76400 49.1324 114.291 125.433 157.077 51.1364 124.81 78.195 -28.3223 86.916 GPRESSURE: 76400 143.404 188.976 140.393 137.425 64.7201 152.396 86.6992 -50.0727 93.0382 PRESSAVG: 76400 70.2744 34.504 93.0467 92.7418 -114.217 93.9733 60.8991 -41.313 -100.39 GPRESSAVG: 76400 72.791 24.4459 100.326 92.4527 -116.768 90.4385 54.8718 -43.1396 -100.867 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76400 CPU: 229.981, 0.00295298/step Wall: 229.981, 0.00295298/step, 0.000328109 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76400 522.7316 1511.6831 1861.5608 84.6090 -243305.1794 26619.8412 94.2699 0.0000 20949.9818 -191660.5020 182.9614 -212610.4838 -191593.9781 182.0339 62.3950 100.3875 528913.4489 -48.1106 -48.2815 PRESSURE: 76440 96.9752 -22.6926 68.484 -29.8084 -348.771 98.7408 -42.4641 -57.0134 -43.2415 GPRESSURE: 76440 103.828 -58.1345 33.5646 -66.9196 -269.287 129.953 -7.8631 -200.747 -21.8444 PRESSAVG: 76440 156.891 81.5676 70.7032 101.971 -81.284 128.365 -1.75213 -24.8428 79.9803 GPRESSAVG: 76440 157.361 88.7225 67.9456 97.9465 -79.0988 133.065 2.57776 -34.3341 76.1475 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76440 CPU: 230.097, 0.0029/step Wall: 230.097, 0.0029/step, 0.00029 hours remaining, 207.156250 MB of memory in use. ENERGY: 76440 506.6175 1540.5625 1848.9990 81.8769 -242921.6835 26300.2690 94.8053 0.0000 20908.0942 -191640.4592 182.5956 -212548.5534 -191582.2028 182.2262 -98.3458 -62.4345 529179.7110 51.8624 51.4699 PRESSURE: 76480 -16.4283 89.0715 305.735 66.4936 -105.273 -7.14378 161.106 -24.8882 -243.532 GPRESSURE: 76480 -23.3914 75.3523 298.545 67.8331 -66.8947 11.1712 136.51 -114.216 -164.201 PRESSAVG: 76480 -25.5479 80.9375 172.651 58.4963 -140.781 -29.0396 31.971 -131.908 42.4643 GPRESSAVG: 76480 -25.5135 75.2243 169.027 65.8501 -145.597 -31.6778 36.4007 -129.871 46.4107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76480 CPU: 230.212, 0.00288523/step Wall: 230.212, 0.00288523/step, 0.000256465 hours remaining, 207.156250 MB of memory in use. ENERGY: 76480 524.8542 1525.6245 1863.2023 83.1507 -242969.1907 26351.5031 95.5282 0.0000 20902.4397 -191622.8881 182.5462 -212525.3277 -191559.0949 182.3931 -121.7446 -84.8289 529555.7170 -41.2881 -41.5665 PRESSURE: 76520 87.7714 166.224 228.612 173.309 -57.4231 74.1365 163.016 151.753 218.213 GPRESSURE: 76520 135.385 168.833 266.753 95.7983 1.20957 6.26712 118.954 139.85 229.527 PRESSAVG: 76520 48.727 22.0658 145.206 16.1183 -75.8798 -9.01805 35.8717 32.6235 0.994027 GPRESSAVG: 76520 44.8233 32.5719 149.218 13.5789 -70.5671 -8.71941 32.1196 35.4123 1.11605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76520 CPU: 230.327, 0.00288955/step Wall: 230.327, 0.00288955/step, 0.000224743 hours remaining, 207.156250 MB of memory in use. ENERGY: 76520 495.7508 1507.5327 1847.4922 87.3401 -243163.8307 26584.3302 93.9682 0.0000 20935.0546 -191612.3619 182.8310 -212547.4166 -191551.6882 183.0167 82.8536 122.0405 529282.1054 -8.7196 -8.2093 PRESSURE: 76560 -79.9406 86.075 24.3435 103.714 21.8959 -34.0218 6.69975 74.414 91.9695 GPRESSURE: 76560 -10.5137 77.4807 68.0119 82.5347 77.5756 -153.305 -14.7286 133.332 83.9522 PRESSAVG: 76560 -6.69589 90.0832 94.4882 100.239 52.8511 -21.0032 51.4817 79.1054 75.7769 GPRESSAVG: 76560 -5.22085 81.5573 94.8717 100.208 52.1322 -22.6956 50.3845 82.3109 74.1383 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76560 CPU: 230.443, 0.00289327/step Wall: 230.443, 0.00289327/step, 0.000192885 hours remaining, 207.156250 MB of memory in use. ENERGY: 76560 536.2681 1543.3934 1850.1253 75.7116 -243357.5071 26611.8405 94.7498 0.0000 21063.8646 -191581.5538 183.9560 -212645.4184 -191519.2499 182.9084 11.3083 50.3380 529228.9399 40.6440 40.3499 PRESSURE: 76600 26.3481 83.5336 52.6484 89.7411 -67.6198 -65.1668 -1.86664 39.0154 120.813 GPRESSURE: 76600 44.8379 56.6014 111.27 63.4635 0.499423 -64.3281 -55.8836 -0.896151 147.76 PRESSAVG: 76600 33.9964 19.0501 88.57 34.4769 -97.1035 -54.723 70.0392 54.5336 8.89085 GPRESSAVG: 76600 32.2852 27.4364 97.2466 30.8585 -96.1953 -56.3511 65.2033 44.509 9.47963 TIMING: 76600 CPU: 230.559, 0.00288528/step Wall: 230.559, 0.00288528/step, 0.000160293 hours remaining, 207.156250 MB of memory in use. ENERGY: 76600 499.8188 1533.2238 1856.6524 79.0953 -243145.3811 26540.5507 96.0490 0.0000 20963.5679 -191576.4232 183.0801 -212539.9911 -191508.0162 182.6208 26.5137 64.3659 529328.8819 -18.0721 -18.1435 PRESSURE: 76640 -204.775 5.51597 -10.3371 13.9443 -127.174 -44.8938 -65.2614 -26.0858 45.596 GPRESSURE: 76640 -157.322 -76.8269 -10.9102 39.5302 -71.105 -87.675 -21.597 -41.6632 43.3828 PRESSAVG: 76640 -83.0845 49.3626 50.1799 54.7932 45.6203 -88.5734 -17.0409 -15.5459 16.1609 GPRESSAVG: 76640 -79.5515 41.8842 37.4297 54.6142 40.9754 -85.8137 -7.3289 -3.04599 17.4598 TIMING: 76640 CPU: 230.674, 0.00289157/step Wall: 230.674, 0.00289157/step, 0.000128514 hours remaining, 207.156250 MB of memory in use. ENERGY: 76640 535.2323 1519.4643 1845.7213 83.5542 -242664.6350 26163.0468 93.8504 0.0000 20863.6034 -191560.1623 182.2070 -212423.7657 -191492.8184 182.5923 -95.4512 -61.6815 529504.1124 -7.1011 -7.0388 PRESSURE: 76680 -318.96 -82.2538 356.88 -61.0255 4.68082 72.091 377.372 70.9704 -154.774 GPRESSURE: 76680 -299.725 -67.5777 305.951 -37.3108 59.4018 79.8955 381.368 56.197 -109.718 PRESSAVG: 76680 -28.4055 19.3243 101.772 33.2309 66.4052 -25.9444 79.9571 -21.7988 29.4539 GPRESSAVG: 76680 -33.8758 24.6989 103.572 36.9254 69.5155 -26.4515 80.3772 -26.4591 32.1341 TIMING: 76680 CPU: 230.791, 0.00290963/step Wall: 230.791, 0.00290963/step, 9.69876e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 76680 540.0557 1521.2836 1839.1627 74.3963 -242626.9274 26163.1400 93.9366 0.0000 20845.9434 -191549.0090 182.0528 -212394.9524 -191483.8695 182.3919 -156.3510 -116.6803 529617.7263 22.4845 22.5913 PRESSURE: 76720 -3.12566 10.2811 40.8172 45.2124 -85.4696 111.692 173.277 106.228 -203.647 GPRESSURE: 76720 53.2493 36.5541 1.11694 69.5615 -56.1312 110.455 163.221 217.949 -167.037 PRESSAVG: 76720 5.48464 35.7365 58.7126 66.7295 114.131 -24.8893 138.542 -36.3185 -178.447 GPRESSAVG: 76720 7.90804 35.3038 60.3898 72.049 113.723 -20.8161 132.241 -31.4876 -179.523 TIMING: 76720 CPU: 230.908, 0.00292914/step Wall: 230.908, 0.00292915/step, 6.50921e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 76720 515.5468 1544.6385 1858.5209 84.2409 -242986.7783 26330.9899 97.6846 0.0000 21049.7973 -191505.3594 183.8331 -212555.1567 -191437.9837 182.9909 -97.4142 -56.6396 529033.3374 -19.6106 -19.2972 PRESSURE: 76760 -190.065 -157.428 -27.436 -95.8933 -148.281 -18.7831 118.999 -46.2544 -24.835 GPRESSURE: 76760 -140.661 -159.358 -19.6732 -40.2058 -121.646 -34.8367 120.021 -23.3347 17.0555 PRESSAVG: 76760 -3.30569 -102.805 59.808 -55.3274 18.6409 -7.19967 212.072 -15.376 -72.9982 GPRESSAVG: 76760 -0.00286894 -102.754 57.7411 -57.3938 17.6419 -10.6977 218.741 -21.0678 -75.5585 TIMING: 76760 CPU: 231.024, 0.00289506/step Wall: 231.024, 0.00289506/step, 3.21673e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 76760 543.3687 1511.0374 1869.0907 72.4437 -242947.2280 26259.7948 91.8027 0.0000 21055.7994 -191543.8906 183.8855 -212599.6900 -191476.3555 183.3238 -121.0602 -81.7505 528947.8563 -19.2210 -19.3065 PRESSURE: 76800 -265.163 -113.219 -61.4934 -43.4079 216.418 76.2571 106.364 30.5344 -166.733 GPRESSURE: 76800 -219.739 -171.255 -59.7353 1.10309 238.812 0.459597 101.928 122.698 -123.774 PRESSAVG: 76800 -67.3325 -92.2649 -85.5589 -25.28 111.939 -52.529 59.591 -89.5962 74.9439 GPRESSAVG: 76800 -73.3749 -91.4356 -76.885 -23.3937 112.805 -51.0652 56.5892 -87.2167 79.5931 TIMING: 76800 CPU: 231.14, 0.00290661/step Wall: 231.14, 0.00290661/step, 0 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76800 552.2136 1534.6328 1848.3504 76.3914 -242791.5154 26180.5168 98.4929 0.0000 20960.5642 -191540.3532 183.0538 -212500.9174 -191474.1608 183.0350 -71.8259 -34.9000 528932.9044 39.8500 39.6745 TCL: Setting parameter langevintemp to 187 TCL: Setting parameter langevinpistontemp to 187 TCL: Running for 600 steps PRESSURE: 76800 -270.985 -117.1 -65.8541 -47.2891 220.142 76.5977 102.003 30.875 -167.329 GPRESSURE: 76800 -219.386 -171.89 -60.0807 0.467479 238.251 0.346879 101.583 122.585 -123.5 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 552.2136 1534.6328 1848.3504 76.3914 -242791.5150 26180.5168 98.4929 0.0000 20959.9386 -191540.9784 183.0484 -212500.9170 -191475.4471 183.0484 -72.7238 -34.8781 528932.9044 -72.7238 -34.8781 PRESSURE: 76840 -13.0467 -81.5841 -247.245 -44.6971 -42.9602 -49.1417 -83.997 -67.7001 322.588 GPRESSURE: 76840 29.5865 -83.1112 -289.642 -48.7631 -29.4687 -18.5073 -39.1681 -106.8 373.933 PRESSAVG: 76840 -42.7419 -129.674 -187.819 -71.3536 -51.6854 -60.0778 -13.8938 -84.5949 63.1147 GPRESSAVG: 76840 -39.8759 -141.31 -193.083 -71.5517 -49.4925 -58.2076 -13.7895 -91.1825 58.9607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76840 CPU: 231.264, 0.0029368/step Wall: 231.264, 0.0029368/step, 0.000456835 hours remaining, 207.156250 MB of memory in use. ENERGY: 76840 514.6596 1504.5163 1865.8440 79.0201 -243006.6552 26544.7951 100.5092 0.0000 20924.9130 -191472.3980 182.7425 -212397.3111 -191409.0925 182.4522 88.8604 124.6837 528946.0471 -10.4375 -10.1359 PRESSURE: 76880 138.217 85.2826 -73.1056 85.1379 -100.035 150.42 -58.7118 86.7163 67.2098 GPRESSURE: 76880 147.073 39.5651 -171.481 148.418 -64.5624 159.524 5.12902 149.774 138.981 PRESSAVG: 76880 -17.5336 -11.1572 -93.8543 6.71846 -62.5541 118.83 -0.443885 72.9378 56.2861 GPRESSAVG: 76880 -17.0113 5.08287 -90.6798 -4.71386 -62.9212 122.827 -0.502222 81.3151 55.9451 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76880 CPU: 231.379, 0.00288233/step Wall: 231.379, 0.00288233/step, 0.000416337 hours remaining, 207.156250 MB of memory in use. ENERGY: 76880 539.5136 1516.4811 1875.8805 82.2458 -242989.5936 26451.5900 93.3339 0.0000 20996.5714 -191433.9773 183.3683 -212430.5486 -191367.7996 183.1197 35.1305 73.8302 528843.1652 -7.9339 -7.9958 PRESSURE: 76920 -264.383 48.6044 32.7679 47.4236 -217.286 140.924 -64.4247 199.706 -1.50466 GPRESSURE: 76920 -177.833 38.0083 68.7419 57.0892 -200.546 46.3213 -55.7277 230.092 4.52768 PRESSAVG: 76920 34.9473 71.4388 27.535 75.401 -178.649 90.5808 -13.0127 96.068 111.438 GPRESSAVG: 76920 37.1183 64.7061 24.5367 78.9099 -180.898 84.1123 -16.2911 86.1436 111.677 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76920 CPU: 231.495, 0.00288982/step Wall: 231.495, 0.00288982/step, 0.000385309 hours remaining, 207.156250 MB of memory in use. ENERGY: 76920 542.4476 1501.1960 1877.1933 72.6756 -242779.9425 26276.4189 94.6122 0.0000 21018.7701 -191396.6288 183.5621 -212415.3989 -191329.4313 183.1437 -161.0578 -124.6171 529338.7324 -10.7547 -10.7008 PRESSURE: 76960 141.226 -29.2552 145.397 -47.4251 -243.704 -150.156 -53.1726 -139.191 -67.0607 GPRESSURE: 76960 161.605 -77.9192 179.742 10.0325 -179.38 -203.955 -81.0617 -75.9038 -30.0647 PRESSAVG: 76960 144.071 -6.53219 132.831 -20.0037 -144.295 -43.3337 -13.1724 -0.183848 7.68366 GPRESSAVG: 76960 141.177 -2.64965 134.331 -11.9995 -145.233 -45.0138 -13.6729 1.96521 11.7294 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76960 CPU: 231.61, 0.00289074/step Wall: 231.61, 0.00289074/step, 0.000353313 hours remaining, 207.156250 MB of memory in use. ENERGY: 76960 522.4153 1519.4497 1848.9949 78.8473 -242778.0250 26336.5420 95.5466 0.0000 20978.6219 -191397.6075 183.2115 -212376.2293 -191336.4423 183.3430 -56.5128 -15.9466 529389.3041 2.4866 2.5575 PRESSURE: 77000 -58.7699 116.33 55.7132 91.7308 35.4733 10.17 -116.429 24.9399 40.4412 GPRESSURE: 77000 40.7773 111.734 26.6056 2.23498 97.3953 69.7998 -120.439 -51.0762 -8.1052 PRESSAVG: 77000 -1.13865 117.37 95.3279 104.364 -45.2558 0.87498 -105.218 2.9423 26.7665 GPRESSAVG: 77000 0.118785 115.542 96.5428 96.5729 -42.9823 -0.317586 -106.977 9.27706 22.3628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77000 CPU: 231.727, 0.00292594/step Wall: 231.727, 0.00292594/step, 0.000325104 hours remaining, 207.156250 MB of memory in use. ENERGY: 77000 525.0152 1505.1116 1853.5135 82.8030 -242989.4013 26431.2166 89.9779 0.0000 21088.8392 -191412.9244 184.1741 -212501.7635 -191347.8007 183.6674 5.7149 43.3558 529144.5603 -6.5427 -6.8336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77040 171.337 -63.8137 38.3436 -90.742 -139.255 28.9437 -8.62785 64.178 22.0029 GPRESSURE: 77040 194.311 9.13113 41.2451 -87.7227 -56.8953 -5.666 -1.29524 65.5545 29.7329 PRESSAVG: 77040 48.7299 44.8664 93.2315 16.3038 44.6073 -33.9014 -18.0948 -6.45903 -1.37826 GPRESSAVG: 77040 50.5388 46.8633 89.8734 13.4923 45.2632 -34.1043 -16.1974 -5.05356 -4.28724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77040 CPU: 232.037, 0.00772763/step Wall: 232.037, 0.00772762/step, 0.000772762 hours remaining, 207.156250 MB of memory in use. ENERGY: 77040 525.7536 1530.2677 1859.9962 76.9600 -242948.8178 26504.3518 91.9493 0.0000 20974.2229 -191385.3164 183.1731 -212359.5393 -191317.0161 183.3106 18.0283 55.7162 528820.9367 30.6530 30.5049 PRESSURE: 77080 83.8063 -40.4282 -16.2139 -41.0877 128.088 -45.6411 37.5669 -33.3655 53.3477 GPRESSURE: 77080 159.819 -57.7154 -68.8194 11.0868 133.594 18.831 33.1128 -79.0168 84.6828 PRESSAVG: 77080 114.774 105.527 9.84663 83.4611 -13.88 -35.4314 21.2693 -12.6276 23.5275 GPRESSAVG: 77080 116.571 97.5083 7.00591 89.1927 -15.8535 -29.7793 30.4774 -20.4453 23.4433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77080 CPU: 232.152, 0.00288295/step Wall: 232.152, 0.00288296/step, 0.000256263 hours remaining, 207.156250 MB of memory in use. ENERGY: 77080 495.5291 1530.4266 1845.8746 75.3732 -242857.2911 26341.7602 85.7081 0.0000 21035.2342 -191447.3851 183.7059 -212482.6193 -191382.6438 183.4645 88.4141 126.0318 528757.1364 41.4740 41.3870 PRESSURE: 77120 -133.645 48.1249 -56.8687 101.755 -157.737 117.264 34.0289 64.16 -5.21744 GPRESSURE: 77120 -79.9266 33.1991 -29.0708 140.148 -88.9699 135.971 79.498 32.9055 -12.1198 PRESSAVG: 77120 64.5424 15.325 -12.5295 44.6876 -31.6484 35.1101 63.7853 26.4143 -18.0403 GPRESSAVG: 77120 61.5987 24.0462 -8.1669 41.0394 -27.8215 33.2815 59.7883 27.7324 -19.285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77120 CPU: 232.268, 0.00290068/step Wall: 232.268, 0.00290068/step, 0.000225608 hours remaining, 207.156250 MB of memory in use. ENERGY: 77120 526.4152 1536.8982 1863.9834 79.6065 -242717.9765 26216.1560 90.3557 0.0000 20961.5650 -191442.9964 183.0626 -212404.5614 -191376.8756 183.3149 -98.8664 -60.3388 529262.8023 4.9513 4.8308 PRESSURE: 77160 340.084 -72.7042 -72.104 4.35294 223.43 93.1198 34.7566 -55.5594 -80.5001 GPRESSURE: 77160 352.08 -19.4518 -92.3721 28.2403 267.597 98.7669 31.4343 -60.1124 -27.7894 PRESSAVG: 77160 98.6816 65.9289 59.7148 148.187 -14.3298 126.734 162.559 18.7955 -86.2653 GPRESSAVG: 77160 94.6757 58.2744 57.4656 151.538 -11.4558 118.9 156.681 18.672 -85.4989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77160 CPU: 232.385, 0.00292077/step Wall: 232.385, 0.00292077/step, 0.000194718 hours remaining, 207.156250 MB of memory in use. ENERGY: 77160 506.1447 1537.1711 1876.8203 73.7992 -242960.6148 26524.1328 88.2103 0.0000 20885.5052 -191468.8311 182.3983 -212354.3364 -191403.4037 182.2087 161.0045 197.2958 529047.9153 -0.6378 -0.7597 PRESSURE: 77200 -347.816 110.716 -117.856 137.919 -198.799 153.423 43.899 42.2549 -309.694 GPRESSURE: 77200 -279.864 142.776 -115.55 106.293 -194.418 109.269 51.0427 54.9733 -276.392 PRESSAVG: 77200 107.559 8.87779 -48.2449 52.9664 -13.3602 146.742 76.677 -3.26646 -75.5802 GPRESSAVG: 77200 106.309 7.80519 -52.3139 55.1254 -17.5504 150.529 80.7693 -1.5519 -70.8098 TIMING: 77200 CPU: 232.501, 0.0029191/step Wall: 232.501, 0.0029191/step, 0.000162172 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 77200 527.7220 1532.7813 1863.3246 80.6024 -242475.2672 26064.8619 91.7153 0.0000 20929.2871 -191384.9726 182.7807 -212314.2597 -191318.8549 182.6425 -285.4360 -250.2243 529849.1254 6.2062 5.9830 PRESSURE: 77240 17.6691 -41.2051 101.86 -41.4074 -256.298 94.3004 209.778 119.25 41.568 GPRESSURE: 77240 49.3375 47.8337 78.6943 -57.7401 -204.828 77.8609 226.105 124.025 75.3704 PRESSAVG: 77240 39.2165 -36.6122 -122.715 -21.6041 -85.3251 95.7848 30.4041 47.5524 -21.0392 GPRESSAVG: 77240 39.4209 -31.6869 -121.291 -31.9101 -86.2272 83.3886 36.133 56.2981 -20.7951 TIMING: 77240 CPU: 232.617, 0.00289667/step Wall: 232.617, 0.00289667/step, 0.000128741 hours remaining, 207.156250 MB of memory in use. ENERGY: 77240 512.6778 1523.8411 1852.1371 80.0509 -242607.2167 26295.8412 90.6863 0.0000 20884.4274 -191367.5550 182.3889 -212251.9823 -191301.1439 182.8293 -65.6869 -26.7066 529507.8206 -22.3826 -22.5338 PRESSURE: 77280 442.439 261.849 -77.5223 244.874 195.798 -150.022 -101.153 -23.9195 71.3815 GPRESSURE: 77280 473.341 163.032 -78.7658 304.126 263.392 -175.754 -102.208 -83.6355 84.2828 PRESSAVG: 77280 107.115 170.386 15.6998 164.817 -133.102 -97.2717 63.4299 4.58808 -40.3777 GPRESSAVG: 77280 112.173 165.147 17.7428 177.97 -132.568 -85.3533 63.945 -9.33397 -45.3895 TIMING: 77280 CPU: 232.735, 0.00293524/step Wall: 232.735, 0.00293524/step, 9.78415e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 77280 510.8456 1532.2473 1857.2606 88.5038 -243182.2982 26775.7221 94.6325 0.0000 20999.0257 -191324.0606 183.3897 -212323.0862 -191264.3911 183.4532 236.5394 273.6719 528513.8981 -22.1216 -21.9280 PRESSURE: 77320 -148.922 84.7472 0.404495 93.7586 -18.5383 -20.6835 -83.2032 91.1981 -188.781 GPRESSURE: 77320 -72.9132 79.5341 93.5976 151.723 -25.2811 -90.9424 -106.542 129.84 -155.012 PRESSAVG: 77320 23.8832 95.0728 2.78632 82.8049 52.4249 -75.0732 -61.2044 34.4738 75.9579 GPRESSAVG: 77320 21.2879 96.5568 11.9455 81.6907 52.9774 -77.3945 -67.9553 45.6798 79.5284 TIMING: 77320 CPU: 232.851, 0.0029139/step Wall: 232.851, 0.0029139/step, 6.47534e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 77320 529.9633 1503.2856 1875.3317 85.1166 -242692.8510 26325.1059 96.8123 0.0000 20969.4237 -191307.8119 183.1312 -212277.2357 -191242.3493 183.0947 -118.7469 -84.4019 529184.1256 50.7554 51.2646 PRESSURE: 77360 123.938 107.987 189.326 101.437 -125.596 -6.54091 113.741 -85.5681 -213.267 GPRESSURE: 77360 137.015 112.21 275.762 98.848 -77.3039 -1.25694 48.8708 -56.9655 -166.669 PRESSAVG: 77360 72.4172 86.8908 77.3283 91.9198 -44.6062 -18.9592 -4.4536 7.48174 -78.329 GPRESSAVG: 77360 76.5855 95.243 70.0996 84.8189 -45.9372 -14.2365 -1.482 4.96848 -80.9313 TIMING: 77360 CPU: 232.968, 0.00291339/step Wall: 232.968, 0.00291339/step, 3.2371e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 77360 523.3949 1493.9417 1861.7306 85.4291 -242514.8111 26266.4031 94.5754 0.0000 20914.6522 -191274.6840 182.6529 -212189.3362 -191208.6214 183.0878 -71.6419 -35.6529 528887.4818 -16.8394 -16.7610 PRESSURE: 77400 29.0097 46.0392 -66.7526 1.40444 122.375 21.302 -104.287 -76.7988 -125.932 GPRESSURE: 77400 16.032 17.9734 -78.3364 -46.8801 184.68 25.6552 -65.5799 -70.5802 -72.9873 PRESSAVG: 77400 16.8575 108.319 74.5446 80.5454 70.5536 -1.32038 14.3139 -105.068 -52.8302 GPRESSAVG: 77400 17.4125 98.4354 80.2834 81.9114 70.3837 -1.47093 9.50246 -114.193 -54.1304 TIMING: 77400 CPU: 233.084, 0.00291428/step Wall: 233.084, 0.00291428/step, 0 hours remaining, 207.156250 MB of memory in use. ENERGY: 77400 516.0018 1523.9684 1858.5215 73.0276 -242570.3867 26213.7376 90.8548 0.0000 21024.8997 -191269.3753 183.6157 -212294.2749 -191200.9036 183.4539 8.4841 42.5747 528533.8255 11.5270 11.2220 TCL: Setting parameter langevintemp to 188 TCL: Setting parameter langevinpistontemp to 188 TCL: Running for 600 steps PRESSURE: 77400 30.0689 42.1677 -67.6777 -2.46726 120.843 22.9274 -105.212 -75.1735 -126.624 GPRESSURE: 77400 15.9225 18.2661 -78.4847 -46.5876 185.192 25.9657 -65.7283 -70.2697 -72.6102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 77400 516.0018 1523.9684 1858.5215 73.0276 -242570.3865 26213.7376 90.8548 0.0000 21024.2723 -191270.0025 183.6102 -212294.2748 -191204.4915 183.6102 8.0959 42.8348 528533.8255 8.0959 42.8348 PRESSURE: 77440 -113.604 38.7399 -88.4718 14.793 271.75 37.6416 -92.6425 -2.67265 71.9656 GPRESSURE: 77440 -99.392 13.5834 -94.0217 -26.0694 335.062 30.6648 -75.8329 -47.3776 101.113 PRESSAVG: 77440 60.6803 31.6641 -78.25 -1.02395 59.1944 9.16288 -89.9011 -66.7906 -99.0157 GPRESSAVG: 77440 56.9543 31.6633 -76.1997 -4.99961 63.9082 -0.381298 -91.2569 -56.633 -99.9805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77440 CPU: 233.207, 0.0029036/step Wall: 233.207, 0.0029036/step, 0.000451671 hours remaining, 207.156250 MB of memory in use. ENERGY: 77440 527.5716 1492.2002 1854.3512 77.8860 -242643.7614 26374.4346 89.6880 0.0000 20977.7296 -191249.9001 183.2037 -212227.6298 -191182.8866 183.2339 76.7041 112.2611 528169.2575 6.9530 6.9607 PRESSURE: 77480 -163.63 129.058 14.1237 145.656 -197.278 0.669372 -22.0378 20.9409 -16.2647 GPRESSURE: 77480 -106.49 219.645 41.0721 98.4966 -159.105 67.8687 -31.6082 41.7295 2.02717 PRESSAVG: 77480 -84.2556 79.5758 69.9783 75.4129 117.972 25.3979 54.0021 12.3427 -49.1691 GPRESSAVG: 77480 -81.7596 89.0709 69.9004 73.5062 110.373 25.4512 58.3943 13.5891 -44.5592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77480 CPU: 233.323, 0.00288617/step Wall: 233.323, 0.00288617/step, 0.000416891 hours remaining, 207.156250 MB of memory in use. ENERGY: 77480 519.7090 1522.4228 1853.6470 82.7905 -242406.3944 26111.0186 89.0487 0.0000 20974.3806 -191253.3771 183.1745 -212227.7577 -191188.1409 182.9177 -125.7244 -87.8560 529105.3577 -5.1509 -5.3151 PRESSURE: 77520 -238.665 -46.8322 155.692 5.53211 127.208 -41.2038 89.0495 -18.8846 -190.553 GPRESSURE: 77520 -178.114 10.2661 147.139 -2.57726 131.11 -68.7649 144.458 -36.3411 -152.52 PRESSAVG: 77520 -102.166 9.31676 38.1613 43.765 96.6541 -44.65 -17.4032 -8.6557 -13.1726 GPRESSAVG: 77520 -99.765 5.05112 33.1591 47.821 93.4926 -35.2897 -12.7302 -18.4954 -13.733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77520 CPU: 233.439, 0.00290432/step Wall: 233.439, 0.00290432/step, 0.000387242 hours remaining, 207.156250 MB of memory in use. ENERGY: 77520 528.9747 1536.1751 1857.3403 79.2522 -242554.3049 26289.4380 85.0826 0.0000 20956.4526 -191221.5894 183.0179 -212178.0420 -191156.3735 183.5034 -100.6701 -66.5078 529196.3101 -6.2281 -6.6685 PRESSURE: 77560 -119.872 -55.1875 236.314 -5.78484 27.0689 -40.4129 213.556 -34.2217 121.477 GPRESSURE: 77560 -81.615 -33.6132 222.518 21.968 83.9893 2.74077 223.95 -30.3372 146.968 PRESSAVG: 77560 -33.386 23.1468 145.265 76.946 -8.97705 0.238019 96.8778 11.3504 34.4728 GPRESSAVG: 77560 -37.9245 24.5211 143.466 75.3516 -3.9941 -7.4276 88.7182 14.2165 34.9288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77560 CPU: 233.554, 0.00287743/step Wall: 233.554, 0.00287743/step, 0.000351686 hours remaining, 207.156250 MB of memory in use. ENERGY: 77560 535.1614 1519.2556 1867.7489 76.6024 -242730.7791 26330.7491 91.7893 0.0000 21109.8820 -191199.5903 184.3578 -212309.4723 -191135.9113 183.7006 9.5581 49.7807 528895.6720 -2.6301 -2.3299 PRESSURE: 77600 33.4424 -108.6 188.001 -23.2567 -10.2031 -124.302 171.947 -139.875 20.6291 GPRESSURE: 77600 45.5046 -60.5017 195.323 -27.5494 0.701671 -88.0435 209.731 -149.792 103.936 PRESSAVG: 77600 19.1431 -99.4289 160.494 -30.1732 6.56223 -17.0701 146.077 -10.4766 47.3853 GPRESSAVG: 77600 23.3991 -103.617 162.768 -28.4869 4.10218 -17.6517 153.496 -1.37527 45.2493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77600 CPU: 233.67, 0.00290891/step Wall: 233.67, 0.00290892/step, 0.000323213 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 77600 516.1883 1556.7450 1871.6797 75.9173 -242613.6126 26260.2354 92.3313 0.0000 21027.9306 -191212.5850 183.6421 -212240.5156 -191149.6966 183.4081 14.6228 50.0473 528870.8375 24.3636 24.2502 PRESSURE: 77640 -103.996 -101.946 -23.8932 -37.6578 -222.806 -0.343755 -91.7067 -53.7401 31.3352 GPRESSURE: 77640 -97.8095 -124.504 -37.8447 -26.763 -162.582 -42.7617 -61.3386 -48.7919 92.2917 PRESSAVG: 77640 -47.4325 -23.9604 67.1638 48.9529 -0.918176 -120.264 32.9668 -170.155 95.4796 GPRESSAVG: 77640 -51.1262 -24.9181 66.3372 50.5444 0.517035 -108.143 29.079 -177.7 97.4889 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77640 CPU: 233.785, 0.00287146/step Wall: 233.785, 0.00287146/step, 0.000287146 hours remaining, 207.156250 MB of memory in use. ENERGY: 77640 513.9967 1566.1930 1862.6931 78.3457 -242577.0692 26158.0371 91.7165 0.0000 21064.5817 -191241.5055 183.9622 -212306.0871 -191176.7336 183.5225 -98.4888 -56.0331 529189.6361 15.7096 15.6266 PRESSURE: 77680 23.8398 30.7641 51.7307 96.588 -47.363 -17.6347 -40.7257 -41.8714 -0.811468 GPRESSURE: 77680 78.6697 99.1794 41.5783 54.8068 -30.9224 -8.38122 -36.6161 -37.0302 37.6713 PRESSAVG: 77680 -54.4782 -61.6162 72.3515 -0.468315 -71.0551 -11.9258 -17.6087 -49.0255 122.405 GPRESSAVG: 77680 -57.0431 -64.0223 72.5044 -0.634873 -66.994 -13.3086 -12.5913 -48.4101 121.349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77680 CPU: 233.903, 0.00293508/step Wall: 233.903, 0.00293508/step, 0.000260896 hours remaining, 207.156250 MB of memory in use. ENERGY: 77680 516.7513 1538.4837 1862.5620 76.8996 -242477.8747 26264.2012 88.5769 0.0000 20944.8067 -191185.5932 182.9162 -212130.3999 -191122.5819 183.3551 -8.1116 28.4729 529082.4113 -1.0427 -0.8961 PRESSURE: 77720 51.0568 30.0106 1.77819 51.6691 -100.217 36.048 -77.6799 22.0629 66.8129 GPRESSURE: 77720 106.297 59.5964 3.40868 91.0944 -25.621 103.479 -116.561 4.87364 49.1036 PRESSAVG: 77720 19.9526 -14.0878 92.2522 26.6305 -15.803 -87.154 3.99808 -106.046 62.8711 GPRESSAVG: 77720 24.272 -8.31787 97.5581 26.3997 -15.7957 -89.8994 5.11013 -101.109 58.7859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77720 CPU: 234.018, 0.00289286/step Wall: 234.018, 0.00289286/step, 0.000225 hours remaining, 207.156250 MB of memory in use. ENERGY: 77720 523.1762 1537.1499 1871.7822 82.2742 -242277.5175 26241.8946 87.2121 0.0000 20813.8291 -191120.1992 181.7723 -211934.0283 -191059.0256 183.3310 5.8843 43.2599 529194.5780 22.3402 22.4208 PRESSURE: 77760 -25.3414 37.3781 91.2042 -28.095 86.2809 -74.5838 28.6872 -72.5735 63.8895 GPRESSURE: 77760 33.4995 27.5697 85.0139 -0.956894 58.9323 -52.1061 8.38375 -85.6177 143.046 PRESSAVG: 77760 16.5854 52.1169 141.039 36.0777 -46.264 1.0176 78.1467 -15.4163 25.0216 GPRESSAVG: 77760 12.5844 56.592 142.109 33.3485 -46.1229 -2.81268 72.5973 -14.9953 28.3704 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77760 CPU: 234.134, 0.00288767/step Wall: 234.134, 0.00288767/step, 0.000192511 hours remaining, 207.156250 MB of memory in use. ENERGY: 77760 538.6762 1535.6090 1850.0862 82.5772 -242692.7403 26408.6957 92.2184 0.0000 21087.7438 -191097.1337 184.1645 -212184.8776 -191027.8626 183.8636 41.6097 78.4925 528398.8978 -1.5523 -1.7227 PRESSURE: 77800 75.8974 76.1353 235.231 18.8391 -240.887 -156.68 142.68 -94.2042 -77.2531 GPRESSURE: 77800 99.75 71.9709 206.534 0.852556 -229.467 -130.689 157.555 -80.6649 -2.38951 PRESSAVG: 77800 20.2245 69.4508 183.231 2.62389 -13.9398 -74.9712 104.416 -45.097 37.9881 GPRESSAVG: 77800 19.4609 67.8349 181.932 3.80799 -14.937 -80.7746 105.243 -51.0618 39.8418 TIMING: 77800 CPU: 234.25, 0.00290086/step Wall: 234.25, 0.00290085/step, 0.000161159 hours remaining, 207.156250 MB of memory in use. ENERGY: 77800 531.6685 1532.5130 1861.5732 80.1004 -242564.5032 26301.2526 95.1090 0.0000 21097.2629 -191065.0235 184.2476 -212162.2864 -190997.8515 184.1747 -80.7475 -44.0356 528849.2037 14.7576 14.7886 PRESSURE: 77840 58.0162 -30.1307 43.7474 -54.2385 260.528 30.7309 -41.2765 140.177 19.0405 GPRESSURE: 77840 149.729 16.1801 56.9094 -83.9067 245.04 21.9537 -105.474 164.118 48.6656 PRESSAVG: 77840 -12.2877 41.5925 104.703 1.48523 -77.7614 -94.3533 8.85743 -5.15829 116.889 GPRESSAVG: 77840 -12.4817 41.7126 99.1361 -1.86978 -80.7552 -80.2832 9.09663 -7.32003 120.275 TIMING: 77840 CPU: 234.366, 0.00290428/step Wall: 234.366, 0.00290428/step, 0.000129079 hours remaining, 207.156250 MB of memory in use. ENERGY: 77840 527.0510 1516.9763 1865.9291 83.2917 -242825.4655 26578.3055 92.7946 0.0000 21148.0665 -191013.0508 184.6913 -212161.1174 -190944.2055 184.2813 112.5283 147.8115 528769.6481 8.9467 9.0126 PRESSURE: 77880 60.143 -77.3335 22.6635 -53.3168 -145.114 -78.3338 17.0856 -31.9537 -0.398931 GPRESSURE: 77880 81.2497 -95.9459 44.9934 -25.9591 -92.3851 -133.995 -37.5943 -24.0786 37.9676 PRESSAVG: 77880 6.29401 -30.7921 92.2867 -30.5555 0.632883 -15.5606 40.7618 78.1051 -25.1195 GPRESSAVG: 77880 10.1268 -27.4982 101.245 -33.6961 -0.772886 -22.2027 35.6133 80.5935 -26.8878 TIMING: 77880 CPU: 234.482, 0.00289662/step Wall: 234.482, 0.00289662/step, 9.65541e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 77880 519.2868 1522.3588 1861.2659 84.5616 -242452.9894 26238.0471 86.0694 0.0000 21195.5207 -190945.8791 185.1058 -212141.3998 -190887.8718 184.5741 -28.4565 8.9441 529358.6747 -6.0642 -5.8446 PRESSURE: 77920 -37.1099 -61.9631 -16.3079 26.1981 172.61 -196.067 14.0185 -206.302 -43.765 GPRESSURE: 77920 22.729 -157.177 -71.2724 74.1397 217.406 -207.274 83.9573 -161.057 -38.8962 PRESSAVG: 77920 -27.7338 -16.1077 -88.102 41.2958 108.142 -113.558 -57.767 -105.801 -80.8341 GPRESSAVG: 77920 -28.017 -17.6539 -97.2781 46.7483 110.562 -109.985 -57.0384 -110.173 -84.1078 TIMING: 77920 CPU: 234.597, 0.00288352/step Wall: 234.597, 0.00288352/step, 6.40782e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 77920 525.9938 1548.3075 1852.3736 80.6007 -242426.6940 26189.0011 88.1493 0.0000 21173.2982 -190968.9700 184.9117 -212142.2682 -190905.3277 183.8521 30.5783 67.0795 529149.3143 -0.1420 -0.5210 PRESSURE: 77960 -45.5235 120.495 -14.1684 211.091 132.734 -169.551 10.041 -104.782 -191.444 GPRESSURE: 77960 -23.4952 96.5735 43.8826 268.74 157.987 -151.251 27.961 -109.107 -127.84 PRESSAVG: 77960 31.8198 -35.2134 51.9076 53.8643 18.1481 -85.2209 73.2856 -72.2567 -16.4892 GPRESSAVG: 77960 31.1751 -38.0505 58.1874 52.0822 19.3524 -87.4866 77.2564 -63.1606 -16.7901 TIMING: 77960 CPU: 234.713, 0.00289472/step Wall: 234.713, 0.00289472/step, 3.21636e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 77960 523.6693 1526.2972 1860.5229 86.7594 -242488.4652 26334.0174 96.6813 0.0000 21112.3199 -190948.1978 184.3791 -212060.5177 -190883.5516 184.4440 -34.7446 2.2173 529139.5129 11.1596 11.2458 PRESSURE: 78000 0.629873 -10.6248 -37.6711 57.4286 15.1094 165.114 -39.0103 253.086 -73.6044 GPRESSURE: 78000 107.798 -85.8798 -104.984 89.6412 10.7914 154.45 5.33186 218.503 -77.2705 PRESSAVG: 78000 -9.44452 103.151 0.549149 181.413 79.5789 3.73337 11.3343 81.4353 -44.7524 GPRESSAVG: 78000 -9.55237 92.9362 -11.0834 190.692 82.3669 2.82607 16.7376 75.8053 -48.1855 TIMING: 78000 CPU: 234.83, 0.00291837/step Wall: 234.83, 0.00291837/step, 0 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78000 540.6572 1525.8744 1848.0102 91.3013 -242424.8673 26355.9281 88.8135 0.0000 21059.3413 -190914.9412 183.9165 -211974.2825 -190851.5196 184.1101 -19.2884 13.7729 529139.0722 8.4606 8.2097 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 -1.64353 -10.7754 -39.4151 57.2783 13.9696 164.638 -40.7542 252.61 -75.5335 GPRESSURE: 78000 107.47 -86.2173 -105.368 89.3039 10.9818 154.496 4.94784 218.548 -76.9084 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 540.6572 1525.8744 1848.0102 91.3013 -242424.8664 26355.9281 88.8135 0.0000 21058.6977 -190915.5838 183.9108 -211974.2816 -190852.4118 183.9108 -21.0691 13.8478 529139.0722 -21.0691 13.8478 PRESSURE: 78040 -24.3612 -57.9909 64.2522 -36.3473 23.0887 -211.557 101.736 -123.959 -173.032 GPRESSURE: 78040 26.8005 -137.771 68.9753 -14.7941 44.7507 -273.276 69.7345 -78.7035 -138.519 PRESSAVG: 78040 39.2016 -122.448 1.6047 -72.3619 -17.0164 -34.0301 18.0046 52.7204 -96.4519 GPRESSAVG: 78040 42.631 -116.654 0.41236 -81.9748 -22.6064 -40.5637 19.4849 57.4078 -93.5815 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78040 CPU: 235.005, 0.00290644/step Wall: 235.005, 0.00290644/step, 0.000452113 hours remaining, 207.156250 MB of memory in use. ENERGY: 78040 525.0338 1561.7922 1861.5850 81.7284 -242331.1312 26191.8535 84.0170 0.0000 21130.2504 -190894.8708 184.5357 -212025.1212 -190829.4221 184.6521 -58.1014 -22.3224 529358.7053 -24.7555 -24.5190 PRESSURE: 78080 284.759 -115.02 -98.9465 -149.452 276.443 -1.50892 -103.264 36.8256 197.11 GPRESSURE: 78080 300.688 -97.7096 -202.122 -159.768 326.945 -19.8184 -74.1659 33.1544 238.518 PRESSAVG: 78080 25.4321 -23.4372 64.7935 -37.8506 119.717 -66.5515 97.4369 -2.39561 -133.45 GPRESSAVG: 78080 18.5144 -25.3561 73.3097 -30.5708 125.295 -62.0794 88.087 -6.62913 -131.687 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78080 CPU: 235.122, 0.00291161/step Wall: 235.122, 0.00291161/step, 0.000420566 hours remaining, 207.156250 MB of memory in use. ENERGY: 78080 495.2280 1488.8431 1878.2538 75.6768 -242645.1831 26582.6053 84.7534 0.0000 21124.1464 -190915.6762 184.4824 -212039.8226 -190847.1318 184.8600 252.7707 288.7170 528333.6680 3.8997 4.0410 PRESSURE: 78120 44.9153 17.202 162.251 12.4389 65.9112 79.7553 111.828 53.576 -229.962 GPRESSURE: 78120 103.505 -61.2736 160.582 1.83812 104.385 157.091 145.601 -32.6064 -220.819 PRESSAVG: 78120 110.847 -17.2161 55.444 -33.3919 -78.0346 -48.1975 15.4288 -45.1828 -33.8963 GPRESSAVG: 78120 107.931 -11.9134 46.4386 -42.1178 -71.5386 -44.8438 26.1052 -41.2758 -37.2508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78120 CPU: 235.236, 0.00286039/step Wall: 235.236, 0.00286039/step, 0.000381386 hours remaining, 207.156250 MB of memory in use. ENERGY: 78120 506.3843 1551.1820 1864.4776 84.1734 -242318.3064 26167.0572 92.4776 0.0000 21152.0223 -190900.5321 184.7259 -212052.5544 -190836.0881 184.6936 -39.7117 -4.3097 529197.6746 -0.3613 -0.2863 PRESSURE: 78160 47.1565 30.7462 191.27 26.0672 -4.84255 -165.77 102.032 -179.998 -0.858946 GPRESSURE: 78160 86.5284 11.0073 185.863 -26.8918 58.2195 -136.293 59.7328 -180.173 7.81802 PRESSAVG: 78160 98.6368 -60.0068 168.103 -69.7256 32.9081 50.6972 95.1487 38.1507 -88.8378 GPRESSAVG: 78160 105.647 -59.0453 170.95 -70.7961 24.1842 54.8885 88.6908 32.9275 -88.0225 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78160 CPU: 235.351, 0.00287621/step Wall: 235.351, 0.00287621/step, 0.000351536 hours remaining, 207.156250 MB of memory in use. ENERGY: 78160 532.8064 1524.6368 1860.2667 82.8150 -242285.2063 26181.3961 93.4356 0.0000 21132.7321 -190877.1175 184.5574 -212009.8497 -190809.7266 184.3725 13.8183 50.8553 529224.2176 14.2357 13.9362 PRESSURE: 78200 41.9479 83.366 172.049 78.0077 -172.295 64.766 101.535 34.6363 96.1672 GPRESSURE: 78200 108.124 130.79 226.146 21.4776 -119.577 63.3925 133.938 -60.1039 96.2403 PRESSAVG: 78200 33.574 84.7924 159.831 79.1909 -64.9626 7.41294 77.3928 -12.3521 -10.7752 GPRESSAVG: 78200 35.1397 82.3236 169.626 89.771 -67.1019 3.30514 67.2993 -13.1244 -10.3382 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78200 CPU: 235.467, 0.00288944/step Wall: 235.467, 0.00288944/step, 0.000321048 hours remaining, 207.156250 MB of memory in use. ENERGY: 78200 514.9723 1505.2514 1878.3482 84.3505 -242390.9056 26191.1065 95.4870 0.0000 21296.1313 -190825.2584 185.9844 -212121.3897 -190756.2661 184.4881 -11.3934 28.2627 529177.4659 -14.0546 -14.1001 PRESSURE: 78240 -105.098 225.781 9.28491 218.157 -129.867 128.779 7.87147 40.7065 -202.129 GPRESSURE: 78240 -33.224 207.869 28.7992 244.185 -75.9858 132.349 -9.49302 18.9009 -214.619 PRESSAVG: 78240 24.7749 167.017 85.2037 157.812 19.8983 145.522 42.5912 73.1987 47.468 GPRESSAVG: 78240 23.322 159.034 79.1835 158.85 20.6942 144.187 52.1446 78.216 48.4865 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78240 CPU: 235.582, 0.00288783/step Wall: 235.582, 0.00288783/step, 0.000288783 hours remaining, 207.156250 MB of memory in use. ENERGY: 78240 543.7642 1527.4181 1863.6190 70.4457 -242203.0549 26044.4168 95.1039 0.0000 21145.5436 -190912.7435 184.6693 -212058.2872 -190841.0643 184.6173 -145.6978 -107.9429 529467.8589 30.7137 30.8342 PRESSURE: 78280 -93.1535 108.997 -43.5885 130.322 128.625 12.3489 11.2921 -22.2759 -267.734 GPRESSURE: 78280 -59.5393 130.348 -32.2378 132.494 142.84 27.5711 53.6018 -14.6632 -208.632 PRESSAVG: 78280 83.9562 95.6061 -52.9981 103.984 -69.2219 44.3188 -15.9303 -16.5505 -75.5029 GPRESSAVG: 78280 81.0566 107.167 -52.6223 98.7726 -65.7492 40.1046 -19.3134 -14.1168 -76.2663 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78280 CPU: 235.698, 0.00289504/step Wall: 235.698, 0.00289504/step, 0.000257337 hours remaining, 207.156250 MB of memory in use. ENERGY: 78280 528.7014 1492.4978 1856.3921 83.8958 -242276.6739 26147.5315 93.2243 0.0000 21192.4137 -190882.0174 185.0786 -212074.4311 -190813.9812 184.3853 -77.4208 -41.7772 529041.7216 -20.2562 -20.3196 PRESSURE: 78320 70.1107 -83.7335 -11.0144 -67.8802 -209.141 84.8688 58.9739 49.6616 54.6343 GPRESSURE: 78320 106.831 -56.6812 -116.341 -87.3644 -168.32 5.09378 119.339 105.877 76.5386 PRESSAVG: 78320 -27.6735 20.396 13.4221 46.2869 91.9689 108.231 69.2002 72.4011 -28.828 GPRESSAVG: 78320 -24.9559 21.6836 14.6926 43.192 88.3194 112.391 76.6448 76.2017 -27.7002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78320 CPU: 235.814, 0.00289337/step Wall: 235.814, 0.00289337/step, 0.00022504 hours remaining, 207.156250 MB of memory in use. ENERGY: 78320 538.7828 1559.5646 1862.2413 83.6994 -242561.6056 26345.2819 87.0478 0.0000 21188.0989 -190896.8889 185.0409 -212084.9878 -190828.5195 184.4312 -28.1320 5.0166 529118.4237 11.8225 11.8878 PRESSURE: 78360 -310.76 120.359 -87.2429 138.658 -44.3875 -86.2642 -1.07798 -12.9868 -240.332 GPRESSURE: 78360 -253.49 107.778 -140.11 52.0273 -56.7862 -40.7733 58.1145 -46.2093 -184.728 PRESSAVG: 78360 90.0045 123.159 -5.82446 130.308 77.9827 -110.898 69.7146 -94.3993 -92.0203 GPRESSAVG: 78360 92.8833 121.511 -2.78857 126.817 73.003 -109.263 58.8007 -101.61 -90.1453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78360 CPU: 235.931, 0.00292339/step Wall: 235.931, 0.00292339/step, 0.000194893 hours remaining, 207.156250 MB of memory in use. ENERGY: 78360 538.0451 1535.2133 1851.7655 81.8858 -242137.7738 26052.9598 89.8666 0.0000 21130.2615 -190857.7762 184.5358 -211988.0377 -190794.9490 184.9418 -198.4933 -165.0014 529537.8188 25.3223 25.2470 PRESSURE: 78400 277.641 78.5287 128.111 111.221 72.9606 -149.219 216.533 -0.139723 63.8645 GPRESSURE: 78400 263.936 123.257 107.005 145.6 110.247 -156.213 207.29 24.0789 154.931 PRESSAVG: 78400 31.5182 33.782 52.3317 69.34 0.00343738 -49.8046 154.215 59.9479 -54.6092 GPRESSAVG: 78400 30.8218 39.0243 47.0207 68.2482 2.81128 -51.136 162.328 58.8761 -56.3404 TIMING: 78400 CPU: 236.047, 0.00289359/step Wall: 236.047, 0.00289359/step, 0.000160755 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78400 542.3086 1518.9910 1867.6767 70.2264 -242474.3889 26359.1129 94.0974 0.0000 21177.6962 -190844.2797 184.9501 -212021.9759 -190778.8897 185.2650 138.1553 176.3710 528400.0666 -7.6959 -7.5691 PRESSURE: 78440 1.43875 -28.3637 23.8465 17.3383 -74.4444 -59.9691 -17.9479 141.902 -308.346 GPRESSURE: 78440 43.9877 1.98789 -43.5423 -27.5521 -91.2513 -39.7839 -25.4047 205.135 -220.061 PRESSAVG: 78440 155.752 9.19551 25.7322 52.012 -3.87407 -99.9853 51.1992 79.7868 0.285672 GPRESSAVG: 78440 151.59 5.77984 29.9189 51.8546 -0.146938 -91.1314 46.0518 76.4594 0.937782 TIMING: 78440 CPU: 236.162, 0.00289385/step Wall: 236.162, 0.00289385/step, 0.000128616 hours remaining, 207.156250 MB of memory in use. ENERGY: 78440 529.7486 1559.1265 1854.5701 77.3947 -241932.9118 25961.9154 95.7439 0.0000 21055.3808 -190799.0318 183.8819 -211854.4126 -190731.3598 184.6388 -127.1173 -89.1082 528377.8277 50.7211 50.7937 PRESSURE: 78480 -118.013 -17.3286 58.0866 -20.3093 -200.923 -206.788 -17.9329 -32.8658 0.414295 GPRESSURE: 78480 -40.6525 46.4261 27.4169 -13.8609 -151.008 -218.377 5.60652 -19.9067 -10.9483 PRESSAVG: 78480 4.66712 37.5908 156.579 58.2191 -11.8246 -204.21 82.7088 -7.05642 -5.68214 GPRESSAVG: 78480 9.14449 27.0045 155.958 71.3082 -14.9814 -213.749 89.1919 -5.55073 -7.30149 TIMING: 78480 CPU: 236.278, 0.00289115/step Wall: 236.278, 0.00289115/step, 9.63715e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 78480 552.1290 1553.5232 1863.6532 81.0671 -242116.7871 26118.4775 98.1134 0.0000 21144.2995 -190705.5242 184.6584 -211849.8237 -190645.0700 184.6816 -106.1737 -67.5363 528308.0837 -4.2799 -4.3795 PRESSURE: 78520 37.7891 137.666 144.419 103.321 86.1508 52.0846 73.5777 94.2813 -37.1745 GPRESSURE: 78520 62.4278 117.498 138.051 157.843 123.578 -4.59837 -7.67877 108.351 3.50804 PRESSAVG: 78520 87.4795 28.6112 7.85386 13.3381 -98.1651 -10.6429 -63.5531 86.6346 -48.0353 GPRESSAVG: 78520 87.5029 28.7405 9.02722 12.2463 -95.0342 -7.57421 -67.518 84.5733 -51.2458 TIMING: 78520 CPU: 236.395, 0.00291862/step Wall: 236.395, 0.00291862/step, 6.48582e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 78520 528.6420 1514.4906 1868.3551 78.2942 -242224.5537 26239.2837 92.3357 0.0000 21229.9918 -190673.1607 185.4068 -211903.1524 -190609.2819 185.1398 28.9218 63.1712 528701.9716 -19.5736 -19.5924 PRESSURE: 78560 135.253 133.454 -23.1383 81.1216 -98.7776 142.209 -61.6461 49.4703 -200.399 GPRESSURE: 78560 177.599 122.212 -8.34257 106.275 -70.0011 139.116 -82.2704 63.0632 -146.556 PRESSAVG: 78560 21.5047 134.17 89.2804 77.0092 -6.84865 122.449 37.8201 92.7267 -5.16107 GPRESSAVG: 78560 19.4721 141.554 94.8631 72.2332 -8.1175 112.432 38.9535 98.4633 -2.91353 TIMING: 78560 CPU: 236.51, 0.00288245/step Wall: 236.51, 0.00288245/step, 3.20272e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 78560 526.4846 1575.7928 1850.5604 81.8969 -242256.5878 26206.4078 90.5155 0.0000 21296.4627 -190628.4670 185.9873 -211924.9297 -190561.7130 185.3331 -54.6412 -12.9860 528898.2107 3.1650 2.8137 PRESSURE: 78600 -62.7874 3.48448 -108.469 -66.3824 14.7842 84.848 -127.947 23.8446 105.886 GPRESSURE: 78600 -30.3735 -23.9721 -150.662 -19.8613 87.4093 110.84 -195.166 -76.944 104.644 PRESSAVG: 78600 40.578 74.5546 -0.838198 15.7079 -24.1541 87.882 -29.6106 -2.13276 14.3513 GPRESSAVG: 78600 41.3276 69.6622 -2.34841 15.1845 -21.9507 95.9344 -30.3966 -0.889229 11.5045 TIMING: 78600 CPU: 236.625, 0.00288776/step Wall: 236.625, 0.00288776/step, 0 hours remaining, 207.156250 MB of memory in use. ENERGY: 78600 531.8533 1556.9188 1876.1070 81.5775 -242295.4578 26267.8114 89.5811 0.0000 21241.7127 -190649.8960 185.5092 -211891.6087 -190582.5312 185.9778 19.2943 53.8934 529140.6347 10.2584 10.2938 TCL: Setting parameter langevintemp to 190 TCL: Setting parameter langevinpistontemp to 190 TCL: Running for 600 steps PRESSURE: 78600 -66.6743 3.4316 -109.408 -66.4355 14.2975 84.0883 -128.886 23.0845 104.322 GPRESSURE: 78600 -30.7951 -23.6078 -150.451 -19.4972 87.9026 110.818 -194.955 -76.9669 104.728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 78600 531.8533 1556.9188 1876.1070 81.5775 -242295.4584 26267.8114 89.5811 0.0000 21241.0774 -190650.5320 185.5036 -211891.6093 -190585.0199 185.5036 17.3149 53.9452 529140.6347 17.3149 53.9452 PRESSURE: 78640 243.942 221.043 119.285 185.68 194.837 98.8264 175.497 86.6747 -62.8995 GPRESSURE: 78640 225.596 178.688 94.4065 214.068 248.387 47.0967 189.889 84.9636 4.63908 PRESSAVG: 78640 8.61195 132.548 -9.7941 81.5394 52.6891 -11.5682 13.9415 -46.2846 -67.9899 GPRESSAVG: 78640 5.64571 143.047 -16.0013 74.469 56.562 -12.9747 13.4327 -51.8683 -68.4917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78640 CPU: 236.748, 0.00290478/step Wall: 236.748, 0.00290478/step, 0.000451855 hours remaining, 207.156250 MB of memory in use. ENERGY: 78640 511.7033 1575.0317 1873.3498 85.1129 -242396.0888 26252.1967 93.3862 0.0000 21360.1552 -190645.1529 186.5435 -212005.3081 -190578.8722 185.6997 125.2931 159.5410 528450.6233 -2.2296 -2.0947 PRESSURE: 78680 -54.2375 -37.25 -53.1648 -33.2496 10.8878 15.8328 107.987 39.5006 69.0078 GPRESSURE: 78680 -73.7292 -30.571 -121.178 19.0259 74.7604 17.2781 105.046 48.4517 132.088 PRESSAVG: 78680 -3.92408 157.886 -12.3198 134.627 -2.05583 -28.2062 90.7377 -27.9648 -33.5107 GPRESSAVG: 78680 -8.21141 153.656 -10.7183 145.273 -6.43078 -22.3583 90.1069 -25.7849 -25.1406 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78680 CPU: 236.865, 0.00291789/step Wall: 236.865, 0.00291789/step, 0.000421473 hours remaining, 207.156250 MB of memory in use. ENERGY: 78680 545.8644 1556.7935 1872.1459 80.3541 -242020.6857 26092.2858 92.9533 0.0000 21186.8550 -190593.4338 185.0301 -211780.2888 -190527.4772 185.4780 8.5527 44.3732 528986.7098 -13.1635 -13.2609 PRESSURE: 78720 -141.745 -8.5136 -212.466 -4.74252 -12.788 -281.238 -50.8545 -249.112 -87.8316 GPRESSURE: 78720 -103.15 -30.3719 -232.334 -56.6028 19.587 -225.653 -66.2 -296.049 -46.038 PRESSAVG: 78720 20.9599 -30.3521 -152.181 -21.8222 88.9024 -40.5715 24.7204 -10.8183 -146.361 GPRESSAVG: 78720 18.8585 -30.5564 -148.404 -24.4283 87.9224 -48.1677 18.4135 -10.3131 -143.114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78720 CPU: 236.981, 0.00289268/step Wall: 236.981, 0.00289268/step, 0.00038569 hours remaining, 207.156250 MB of memory in use. ENERGY: 78720 529.4796 1561.5746 1853.5032 81.2196 -241892.2571 26005.3641 97.0986 0.0000 21220.1760 -190543.8414 185.3211 -211764.0173 -190480.6991 185.1616 -80.7883 -43.2004 529402.9397 -12.1662 -12.1110 PRESSURE: 78760 263.118 -150.74 -315.535 -157.448 -53.6255 -166.286 -161.546 -92.0031 183.13 GPRESSURE: 78760 265.263 -149.054 -268.226 -111.857 -43.23 -176.71 -133.234 -67.7577 274.431 PRESSAVG: 78760 -16.0298 -52.3435 -249.309 -56.0706 -21.5595 -105.424 -79.7613 -55.68 86.5741 GPRESSAVG: 78760 -16.528 -59.6654 -253.16 -51.8441 -22.1648 -99.1242 -77.6759 -53.7206 86.8771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78760 CPU: 237.096, 0.00288296/step Wall: 237.096, 0.00288296/step, 0.000352362 hours remaining, 207.156250 MB of memory in use. ENERGY: 78760 528.2468 1548.4821 1849.4909 81.6470 -242461.5812 26529.4165 96.2687 0.0000 21334.3772 -190493.6518 186.3184 -211828.0290 -190424.9226 185.7373 130.8743 165.4881 529044.1470 16.3283 16.0614 PRESSURE: 78800 -136.253 29.4095 -6.56129 -22.186 -114.441 109.509 63.112 161.546 -226.517 GPRESSURE: 78800 -114.017 -23.0441 49.8838 -23.9563 -40.8566 113.539 54.1568 134.563 -211.963 PRESSAVG: 78800 113.567 96.8075 -139.769 69.8084 -85.2013 -21.0325 -29.8421 40.6962 -112.134 GPRESSAVG: 78800 118.599 102.087 -139.425 64.3786 -84.107 -31.6528 -20.6487 36.5039 -117.579 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78800 CPU: 237.213, 0.00291806/step Wall: 237.213, 0.00291806/step, 0.000324229 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78800 547.3346 1560.6059 1847.5065 77.8693 -241870.3889 25980.6974 89.3797 0.0000 21329.6795 -190437.3160 186.2774 -211766.9955 -190369.5614 185.9972 -159.0704 -122.2791 530047.9055 -27.9227 -27.6957 PRESSURE: 78840 236.869 13.0801 -5.71279 -28.295 84.482 -85.8447 -38.1685 -59.836 -175.637 GPRESSURE: 78840 267.482 -69.5992 -16.4722 9.59637 102.566 -89.8729 -40.2379 -1.09994 -116.93 PRESSAVG: 78840 143.223 -27.5673 -14.2614 -80.4554 13.0474 -28.0656 4.97272 6.46939 -86.248 GPRESSAVG: 78840 145.849 -19.9492 -11.5898 -84.4425 11.0317 -22.0909 0.254869 10.2133 -86.3343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78840 CPU: 237.329, 0.00291121/step Wall: 237.329, 0.00291121/step, 0.000291121 hours remaining, 207.156250 MB of memory in use. ENERGY: 78840 534.2421 1557.7313 1863.2855 85.2952 -242448.7812 26499.0969 92.6593 0.0000 21410.6678 -190405.8030 186.9847 -211816.4708 -190341.6601 186.5380 48.5713 84.3725 529582.2730 23.3407 23.5153 PRESSURE: 78880 -61.1483 -97.7847 -145.412 -132.743 -287.485 115.283 -230.409 164.472 62.4586 GPRESSURE: 78880 -48.0301 -110.58 -72.4994 -169.701 -237.06 22.3738 -303.713 171.2 107.993 PRESSAVG: 78880 -9.12035 49.9886 14.2126 10.4497 -29.1613 114.874 -40.8648 146.38 -37.8833 GPRESSAVG: 78880 -9.94169 41.646 18.3794 15.2665 -23.1153 112.658 -43.6358 139.543 -43.0408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78880 CPU: 237.445, 0.00289045/step Wall: 237.445, 0.00289045/step, 0.000256929 hours remaining, 207.156250 MB of memory in use. ENERGY: 78880 528.5203 1541.2255 1860.8746 90.5927 -242001.0512 26095.4748 90.0859 0.0000 21411.2090 -190383.0684 186.9894 -211794.2774 -190314.9101 186.6943 -95.3916 -59.0324 530015.5075 -25.3883 -25.3659 PRESSURE: 78920 -155.875 25.634 67.3586 33.7509 0.98849 25.1857 -84.0649 80.0126 14.1369 GPRESSURE: 78920 -124.381 109.363 76.2849 2.14219 -1.01251 -69.5354 -62.9237 160.621 86.1985 PRESSAVG: 78920 97.9283 -25.8876 -83.6136 -39.0241 -87.8723 11.8243 -200.616 60.2388 50.6407 GPRESSAVG: 78920 94.7627 -33.6094 -75.1154 -37.4563 -92.0467 15.7857 -202.711 61.2376 58.415 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78920 CPU: 237.56, 0.00288527/step Wall: 237.56, 0.00288527/step, 0.00022441 hours remaining, 207.156250 MB of memory in use. ENERGY: 78920 526.5632 1517.8354 1884.7854 85.4324 -241754.6151 26075.9739 97.1286 0.0000 21175.7221 -190391.1743 184.9328 -211566.8963 -190326.3502 185.9350 -46.9167 -13.0649 530001.6661 20.2323 20.3770 PRESSURE: 78960 192.062 -56.4555 113.719 -21.0099 231.246 39.6933 -35.4844 82.4374 100.72 GPRESSURE: 78960 260.872 -29.4215 172.499 15.86 274.035 -30.324 -50.989 97.4299 104.603 PRESSAVG: 78960 97.8531 -10.0481 130.585 15.6415 -100.38 23.3068 -36.3568 86.3844 19.0942 GPRESSAVG: 78960 102.022 -8.26093 116.01 15.5319 -100.744 25.6867 -29.2474 87.6623 16.895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78960 CPU: 237.676, 0.00289709/step Wall: 237.676, 0.00289709/step, 0.000193139 hours remaining, 207.156250 MB of memory in use. ENERGY: 78960 557.0070 1508.4275 1883.8168 86.9019 -242344.6916 26445.1733 93.1628 0.0000 21363.8387 -190406.3637 186.5757 -211770.2024 -190337.8631 186.1486 174.6760 213.1700 528882.2624 5.5223 6.0578 PRESSURE: 79000 69.287 -55.5802 147.76 -47.1911 -123.984 204.051 74.8313 144.878 -106.285 GPRESSURE: 79000 117.51 -79.998 120.085 -95.6404 -109.148 169.24 163.048 167.258 -65.1845 PRESSAVG: 79000 50.5118 46.2462 151.558 70.7807 -54.2936 168.147 45.2398 147.154 9.63362 GPRESSAVG: 79000 50.6094 58.352 165.869 60.5441 -52.2166 164.044 47.6724 147.063 5.62968 TIMING: 79000 CPU: 237.793, 0.00291684/step Wall: 237.793, 0.00291684/step, 0.000162047 hours remaining, 207.156250 MB of memory in use. ENERGY: 79000 537.8928 1563.8417 1884.1411 77.1274 -242100.5565 26139.8881 92.9762 0.0000 21399.6168 -190405.0724 186.8882 -211804.6892 -190339.9734 186.7111 -53.6605 -18.9408 529199.2161 1.9506 1.3408 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 -41.7597 66.5185 -14.4932 30.8057 114.743 63.9186 -40.5255 -7.25772 -236.18 GPRESSURE: 79040 -16.2587 71.4102 -23.9271 106.573 139.009 99.3104 -2.95552 0.796216 -176.912 PRESSAVG: 79040 115.547 -45.8984 79.0745 -62.2926 5.48485 111.992 30.7745 52.7131 -14.4362 GPRESSAVG: 79040 114.495 -57.6199 70.2204 -42.9077 5.5444 123.994 32.9541 48.1196 -14.6656 TIMING: 79040 CPU: 238.131, 0.00845235/step Wall: 238.131, 0.00845235/step, 0.00037566 hours remaining, 207.156250 MB of memory in use. ENERGY: 79040 537.6101 1552.8820 1880.6568 85.8607 -241973.1847 26193.2467 98.4917 0.0000 21299.3814 -190325.0552 186.0128 -211624.4366 -190256.2069 186.0366 -54.3988 -18.0538 529532.8652 35.5320 35.1247 PRESSURE: 79080 25.0758 17.0491 77.7429 -36.1978 -184.371 137.975 62.2816 80.3117 -50.5721 GPRESSURE: 79080 68.0437 52.3965 105.4 -65.3147 -140.875 70.936 43.1995 98.998 -32.2193 PRESSAVG: 79080 71.0905 27.906 99.2383 -20.3591 -55.6853 22.1335 69.6429 -57.3921 -141.511 GPRESSAVG: 79080 67.3851 34.5886 103.8 -33.0659 -58.9429 8.74771 58.8218 -48.6346 -135.417 TIMING: 79080 CPU: 238.247, 0.00290238/step Wall: 238.247, 0.00290238/step, 9.67461e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 79080 554.3464 1560.7369 1858.7789 86.8453 -242003.5089 26111.8995 93.6402 0.0000 21495.8262 -190241.4355 187.7284 -211737.2616 -190179.0822 187.0035 -69.9559 -35.0170 529173.8200 -42.0354 -42.3250 PRESSURE: 79120 -96.8283 207.967 -102.532 163.23 13.898 -136.398 -106.07 -155.345 -344.999 GPRESSURE: 79120 -86.9107 260.091 -162.886 89.2045 127.991 -47.895 -28.8748 -168.07 -371.713 PRESSAVG: 79120 -5.32703 73.5584 82.961 22.7273 82.7287 -3.03344 77.9272 -48.6193 -39.3872 GPRESSAVG: 79120 -5.16253 79.695 74.5624 21.3074 88.6866 -3.61762 83.7774 -51.2617 -44.8469 TIMING: 79120 CPU: 238.363, 0.0029086/step Wall: 238.363, 0.0029086/step, 6.46355e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 79120 529.3098 1514.0849 1869.2657 84.4495 -241836.2787 25983.8320 92.2088 0.0000 21515.7112 -190247.4169 187.9021 -211763.1280 -190179.8404 186.8703 -142.6431 -110.2111 529259.6431 12.6715 12.8924 PRESSURE: 79160 -28.1802 13.2467 39.4547 -11.5266 19.3582 72.7229 158.216 92.3723 -115.761 GPRESSURE: 79160 36.5131 39.7673 1.32371 -12.0448 21.6232 92.8177 161.217 65.1282 -75.3333 PRESSAVG: 79160 13.8155 78.4535 -40.7817 49.897 114.286 53.9205 23.1985 65.3196 -127.297 GPRESSAVG: 79160 18.5845 67.5413 -36.6992 52.0422 111.616 59.9086 14.568 62.6368 -129.744 TIMING: 79160 CPU: 238.479, 0.00288277/step Wall: 238.479, 0.00288277/step, 3.20308e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 79160 527.4660 1558.4063 1883.5223 75.0550 -241952.9261 26149.9282 90.7013 0.0000 21496.3714 -190171.4755 187.7332 -211667.8469 -190107.4749 186.6012 -41.5276 -5.7323 529059.1317 0.2684 0.1522 PRESSURE: 79200 105.428 37.5375 -213.801 41.3249 -68.3761 74.8728 -105.805 127 -270.793 GPRESSURE: 79200 146.578 73.3956 -196.065 67.782 -22.2252 98.2825 -115.934 132.543 -256.244 PRESSAVG: 79200 26.7675 47.4361 -108.648 38.84 68.784 61.7673 8.7487 87.0266 -97.5728 GPRESSAVG: 79200 29.4348 54.3604 -101.413 43.5305 68.6431 55.9763 13.0521 90.3217 -99.1335 TIMING: 79200 CPU: 238.595, 0.00290243/step Wall: 238.595, 0.00290243/step, 0 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79200 517.6709 1543.7641 1879.1413 79.8247 -241861.8632 26079.6093 93.9978 0.0000 21476.4674 -190191.3878 187.5593 -211667.8552 -190124.9600 186.7660 -77.9136 -43.9635 529508.8098 -0.6738 -0.3519 TCL: Setting parameter langevintemp to 191 TCL: Setting parameter langevinpistontemp to 191 TCL: Running for 600 steps PRESSURE: 79200 107.894 35.2703 -214.036 39.0577 -66.1811 78.0425 -106.04 130.169 -275.805 GPRESSURE: 79200 146.448 73.704 -196.327 68.0903 -22.4667 98.2399 -116.196 132.5 -256.335 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 517.6709 1543.7641 1879.1413 79.8247 -241861.8631 26079.6093 93.9978 0.0000 21475.8386 -190192.0165 187.5538 -211667.8551 -190125.1373 187.5538 -78.0305 -44.1181 529508.8098 -78.0305 -44.1181 PRESSURE: 79240 -124.476 120.421 -17.3077 150.515 58.8001 -39.4919 36.0787 42.4311 78.8941 GPRESSURE: 79240 -64.2511 75.8707 -10.5747 159.009 98.3241 -86.2381 28.6701 86.4406 95.9882 PRESSAVG: 79240 27.9573 34.7505 -116.28 54.1623 51.8774 -32.7969 -36.2729 52.5791 -32.0544 GPRESSAVG: 79240 25.3447 32.8644 -123.754 55.9092 48.8782 -33.8899 -38.4766 57.3312 -27.2644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79240 CPU: 238.717, 0.00289047/step Wall: 238.717, 0.00289047/step, 0.000449628 hours remaining, 207.156250 MB of memory in use. ENERGY: 79240 511.3613 1533.5385 1892.9178 82.3102 -241723.6195 25920.4159 90.0692 0.0000 21485.2639 -190207.7425 187.6362 -211693.0065 -190137.3141 186.9750 4.4062 43.3537 529440.1605 15.9268 15.6528 PRESSURE: 79280 -30.1556 -162.171 -73.7016 -114.348 -75.5742 41.0972 -129.775 49.9149 -125.497 GPRESSURE: 79280 5.26702 -202.963 -157.072 -92.7673 -49.3881 101.235 -91.1839 65.7306 -84.5616 PRESSAVG: 79280 -67.79 0.242393 -33.6177 40.5594 16.455 32.6078 -34.5161 77.3595 5.52405 GPRESSAVG: 79280 -63.6504 -8.04379 -27.7037 40.8272 16.4895 39.6585 -27.703 80.3897 2.41208 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79280 CPU: 238.833, 0.00288922/step Wall: 238.833, 0.00288922/step, 0.000417332 hours remaining, 207.156250 MB of memory in use. ENERGY: 79280 547.6580 1573.4648 1876.3770 76.1152 -241930.0479 26071.1430 92.7822 0.0000 21480.9457 -190211.5619 187.5984 -211692.5076 -190140.6268 187.1901 -77.0757 -42.8943 529224.0443 -15.2703 -14.9163 PRESSURE: 79320 -212.369 -21.2551 93.7223 6.46227 -266.452 -81.2316 -33.4338 -156.232 -489.079 GPRESSURE: 79320 -169.663 -45.9245 83.6939 -89.4849 -258.331 -53.4845 -79.6145 -168.838 -428.822 PRESSAVG: 79320 -1.25087 52.9866 69.1708 93.6193 -10.8411 -6.07216 -31.5979 -39.3966 -4.12709 GPRESSAVG: 79320 -6.70405 51.0798 65.1506 90.2133 -9.94601 -6.1618 -33.4143 -43.3125 0.885485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79320 CPU: 238.949, 0.0029086/step Wall: 238.949, 0.0029086/step, 0.000387813 hours remaining, 207.156250 MB of memory in use. ENERGY: 79320 537.3619 1560.1137 1863.0523 79.3494 -241262.3072 25622.6620 89.2157 0.0000 21364.4959 -190146.0564 186.5815 -211510.5523 -190078.3313 186.3571 -322.6333 -285.6054 530238.9040 -5.4064 -5.2549 PRESSURE: 79360 -46.9407 89.9275 235.591 126.153 -21.9921 41.9281 107.177 -98.9757 -24.9814 GPRESSURE: 79360 -3.87938 112.585 264.842 87.9915 -5.16936 9.99646 145.272 -118.25 27.8744 PRESSAVG: 79360 70.5787 3.80379 151.809 34.4888 25.1856 20.9252 16.669 -107.795 -43.8424 GPRESSAVG: 79360 71.0532 4.36432 146.873 36.5732 24.0687 17.926 19.9001 -110.886 -43.1386 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79360 CPU: 239.066, 0.00291461/step Wall: 239.066, 0.00291461/step, 0.00035623 hours remaining, 207.156250 MB of memory in use. ENERGY: 79360 527.0222 1570.8505 1857.4465 69.1753 -241712.8865 26057.5326 93.4779 0.0000 21430.6899 -190106.6916 187.1595 -211537.3816 -190041.9341 186.4166 -31.3047 6.2752 528538.5017 17.3073 17.3278 PRESSURE: 79400 -36.5054 -102.66 125.044 -54.9455 -95.2304 12.9772 18.8025 -124.706 -79.7632 GPRESSURE: 79400 5.39227 -53.4423 165.223 -69.8751 -62.8009 4.76329 -8.79291 -114.871 -40.7938 PRESSAVG: 79400 -38.4874 -80.0309 160.306 -36.6506 20.3411 34.7364 45.7921 -107.798 -62.7682 GPRESSAVG: 79400 -41.0001 -73.243 163.428 -39.0403 20.7956 39.1332 48.5652 -108.693 -60.0055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79400 CPU: 239.181, 0.00287647/step Wall: 239.181, 0.00287647/step, 0.000319607 hours remaining, 207.156250 MB of memory in use. ENERGY: 79400 552.5127 1562.5212 1874.9355 85.5827 -241718.4818 26002.0694 96.8269 0.0000 21444.2554 -190099.7780 187.2780 -211544.0334 -190031.4481 187.3137 -70.4997 -32.7342 529017.8786 -26.9715 -26.7367 PRESSURE: 79440 101.212 -69.4472 244.135 -36.9371 231.21 77.7965 151.292 15.2102 215.565 GPRESSURE: 79440 116.791 -123.333 186.552 -99.7314 304.957 74.5072 159.029 22.3819 229.975 PRESSAVG: 79440 25.4531 -108.028 118.878 -68.3067 22.079 24.0859 24.3306 -66.844 -34.0919 GPRESSAVG: 79440 31.3385 -102.233 117.263 -73.7584 22.7243 28.4817 22.586 -69.9399 -41.1013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79440 CPU: 239.298, 0.00292241/step Wall: 239.298, 0.00292241/step, 0.000292241 hours remaining, 207.156250 MB of memory in use. ENERGY: 79440 547.0500 1543.6932 1873.8246 86.2781 -242136.6766 26377.0425 96.5433 0.0000 21552.2576 -190059.9872 188.2212 -211612.2448 -189992.8762 187.4182 182.6621 217.2410 528817.0141 4.4801 4.3205 PRESSURE: 79480 -155.05 -121.155 60.0219 -117.725 -17.1049 -15.5939 54.0371 27.0914 -187.536 GPRESSURE: 79480 -151.262 -37.2913 7.78097 -119.45 39.8612 -89.579 73.5332 94.0402 -138.611 PRESSAVG: 79480 -7.42675 5.85228 9.32861 27.738 42.1224 18.5827 -55.8717 5.30558 -80.7549 GPRESSAVG: 79480 -11.5211 -5.23941 11.8304 35.0481 40.9945 8.44033 -64.7379 11.5177 -75.8248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79480 CPU: 239.415, 0.00294225/step Wall: 239.415, 0.00294225/step, 0.000261533 hours remaining, 207.156250 MB of memory in use. ENERGY: 79480 541.1941 1611.0612 1870.1160 80.8150 -241577.7718 25876.4599 95.9181 0.0000 21570.4896 -189931.7180 188.3805 -211502.2076 -189864.0226 188.1564 -119.8968 -83.3375 529620.4044 -15.3531 -15.4504 PRESSURE: 79520 -126.042 58.4323 44.3424 56.9233 -100.587 -78.3528 121.211 33.1456 -174.08 GPRESSURE: 79520 -79.0592 61.3844 -8.90539 74.2355 -41.9762 -82.4401 199.771 56.2043 -178.005 PRESSAVG: 79520 48.1157 30.2481 -2.86607 25.3402 18.6679 3.27587 48.1108 88.2485 -109.736 GPRESSAVG: 79520 51.1744 41.1921 -0.703427 17.009 22.5839 9.44984 48.1525 80.2377 -117.275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79520 CPU: 239.532, 0.00290745/step Wall: 239.532, 0.00290745/step, 0.000226135 hours remaining, 207.156250 MB of memory in use. ENERGY: 79520 515.6893 1552.3213 1885.4736 78.8331 -241435.7961 25870.2587 91.1715 0.0000 21536.2387 -189905.8100 188.0813 -211442.0487 -189834.1043 188.0667 -133.5698 -99.6803 530053.2341 -14.3174 -14.5054 PRESSURE: 79560 -132.983 -69.2921 111.155 -73.8032 2.93763 -257.439 142.142 -125.064 106.124 GPRESSURE: 79560 -149.23 -71.3634 101.311 -88.504 67.2301 -238.242 125.856 -103.612 155.719 PRESSAVG: 79560 -46.9928 47.1532 39.2885 41.8324 56.7989 -227.957 94.1458 -96.1421 -42.7826 GPRESSAVG: 79560 -50.5855 44.2156 37.8179 51.8673 56.2499 -226.041 101.124 -91.9971 -38.8851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79560 CPU: 239.648, 0.00290165/step Wall: 239.648, 0.00290165/step, 0.000193443 hours remaining, 207.156250 MB of memory in use. ENERGY: 79560 551.5658 1540.3644 1880.8265 72.2013 -241619.8159 26135.8000 87.3736 0.0000 21515.6036 -189836.0807 187.9011 -211351.6843 -189773.5409 187.9647 -7.9740 24.5731 529616.8067 -10.9922 -11.0736 PRESSURE: 79600 -137.461 75.6711 -33.2068 65.7132 15.9809 -100.869 -56.2978 -5.71679 -9.43449 GPRESSURE: 79600 -31.2242 70.6805 26.667 131.527 4.65379 -158.612 -55.1487 -43.2449 -0.897104 PRESSAVG: 79600 -35.6263 50.2147 31.3771 46.8275 -74.6874 -109.086 39.4561 6.83135 59.1987 GPRESSAVG: 79600 -34.1396 49.2908 21.6793 47.1077 -78.3699 -119.998 40.9513 6.57651 60.2046 TIMING: 79600 CPU: 239.763, 0.00288453/step Wall: 239.763, 0.00288453/step, 0.000160252 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79600 580.0087 1557.4767 1878.7361 77.1407 -241636.0895 26054.3534 88.8634 0.0000 21533.7673 -189865.7432 188.0597 -211399.5105 -189802.5476 187.9789 -43.6381 -9.1558 529547.7872 -17.0383 -17.4350 PRESSURE: 79640 -88.4379 107.785 83.585 98.1125 -120.351 -292.342 11.8043 -246.565 -91.0651 GPRESSURE: 79640 -20.8155 175.658 81.9409 -3.58322 -65.4491 -336.607 -0.132505 -209.802 -107.094 PRESSAVG: 79640 -1.36559 59.3063 114.381 50.8108 51.0195 -184.948 60.5585 -131.094 -7.17049 GPRESSAVG: 79640 1.54535 60.1944 126.424 45.3688 51.7637 -166.005 53.8323 -132.397 -9.36626 TIMING: 79640 CPU: 239.881, 0.00294394/step Wall: 239.881, 0.00294394/step, 0.000130842 hours remaining, 207.156250 MB of memory in use. ENERGY: 79640 524.7911 1591.9180 1862.0886 78.3326 -241252.3812 25762.7248 97.7225 0.0000 21458.8429 -189875.9606 187.4054 -211334.8035 -189807.2930 187.6948 -99.9514 -64.4528 529987.6773 14.1611 14.6476 PRESSURE: 79680 -79.9716 204.993 112.564 174.004 113.937 31.4642 36.9928 15.7979 -128.789 GPRESSURE: 79680 -101.271 212.204 197.118 165.323 203.701 -59.6858 40.6713 70.5583 -81.8367 PRESSAVG: 79680 -109.085 110.732 88.6109 98.2803 14.5978 -121.755 12.9431 -102.594 -73.902 GPRESSAVG: 79680 -109.363 113.375 83.637 96.4476 9.83092 -131.035 22.0604 -99.2557 -69.3328 TIMING: 79680 CPU: 239.997, 0.0029031/step Wall: 239.997, 0.0029031/step, 9.67701e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 79680 549.8038 1580.8039 1870.9643 86.3816 -241716.0622 26134.7756 93.5947 0.0000 21518.0305 -189881.7079 187.9223 -211399.7384 -189815.0283 187.4315 -31.6079 6.8645 529581.6276 -56.1297 -56.2882 PRESSURE: 79720 153.277 110.828 31.2242 52.877 -19.4913 -45.1489 -36.5542 -106.515 -66.4605 GPRESSURE: 79720 170.306 98.9167 21.9524 60.1962 50.6289 -16.4975 38.098 -66.2514 -48.7979 PRESSAVG: 79720 20.2093 139.02 103.861 92.9276 86.7027 -2.40501 31.11 -43.422 -34.7859 GPRESSAVG: 79720 16.4673 138.393 106.547 99.0065 90.682 -5.92717 30.7223 -42.9905 -35.2834 TIMING: 79720 CPU: 240.115, 0.00294183/step Wall: 240.115, 0.00294183/step, 6.5374e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 79720 556.1127 1537.6797 1889.0257 85.6267 -241702.8521 26065.1181 93.1892 0.0000 21654.3601 -189821.7400 189.1129 -211476.1001 -189753.8712 188.1357 22.4418 57.3790 529244.6058 24.0420 23.9553 PRESSURE: 79760 -54.7975 219.087 27.4616 150.233 63.1729 -90.6146 24.1181 -104.218 -302.414 GPRESSURE: 79760 -25.8848 101.139 -5.41223 181.674 55.7294 -131.501 -14.2486 -82.6694 -217.344 PRESSAVG: 79760 134.718 84.3512 54.2589 19.2614 50.7177 -59.8192 19.8326 -107.341 -136.451 GPRESSAVG: 79760 137.705 82.8945 54.6291 18.1613 48.0361 -62.9135 7.56241 -102.343 -137.028 TIMING: 79760 CPU: 240.232, 0.00292157/step Wall: 240.232, 0.00292157/step, 3.24619e-05 hours remaining, 207.156250 MB of memory in use. ENERGY: 79760 550.1797 1572.6437 1874.1190 82.8432 -241388.0690 25897.3635 90.2244 0.0000 21486.4604 -189834.2350 187.6466 -211320.6955 -189766.7153 188.4473 -98.0129 -62.4997 529188.3461 16.3281 16.2377 PRESSURE: 79800 -64.7078 -61.6175 -75.6258 -96.0927 -213.647 -177.252 -33.5381 -141.662 8.67566 GPRESSURE: 79800 -23.9227 -23.7288 -65.9139 -91.3282 -148.849 -190.349 -59.8712 -60.9501 0.416914 PRESSAVG: 79800 66.9356 80.7445 -93.8381 28.8078 -4.43634 -17.7238 -73.1903 5.45237 -115.579 GPRESSAVG: 79800 62.9412 73.4436 -89.2797 29.0053 -0.247403 -11.4727 -69.4431 10.4594 -116.129 TIMING: 79800 CPU: 240.348, 0.00291192/step Wall: 240.348, 0.00291192/step, 0 hours remaining, 207.156250 MB of memory in use. ENERGY: 79800 566.8964 1595.0819 1866.8704 85.5919 -241391.7870 25868.8028 86.7036 0.0000 21548.8189 -189773.0209 188.1912 -211321.8399 -189710.7910 188.2886 -89.8932 -57.4517 528840.8732 -17.6932 -17.8118 TCL: Setting parameter langevintemp to 192 TCL: Setting parameter langevinpistontemp to 192 TCL: Running for 600 steps PRESSURE: 79800 -70.3197 -61.4895 -77.4878 -95.9648 -214.404 -179.88 -35.4003 -144.291 4.16352 GPRESSURE: 79800 -23.3401 -23.7809 -66.1969 -91.3804 -148.726 -190.387 -60.1543 -60.9889 -1.03899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 79800 566.8964 1595.0819 1866.8704 85.5919 -241391.7863 25868.8028 86.7036 0.0000 21548.1659 -189773.6733 188.1855 -211321.8393 -189709.1027 188.1855 -93.5199 -57.7018 528840.8732 -93.5199 -57.7018 PRESSURE: 79840 -154.637 69.323 39.2637 111.665 50.8589 -113.105 85.9083 -80.0249 -158.194 GPRESSURE: 79840 -101.626 32.137 104.161 104.902 83.1901 -97.4676 55.0199 -98.2105 -115.562 PRESSAVG: 79840 49.0491 20.9267 -10.4228 26.1984 81.2831 -116.162 31.3556 -88.0622 -14.61 GPRESSAVG: 79840 54.1204 24.8076 -6.83564 26.3448 78.6738 -120.695 32.0357 -96.6631 -16.9626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79840 CPU: 240.472, 0.00293344/step Wall: 240.472, 0.00293344/step, 0.000456313 hours remaining, 207.156250 MB of memory in use. ENERGY: 79840 570.5553 1560.9084 1864.9514 95.6076 -241426.3537 25951.3629 93.0320 0.0000 21578.2628 -189711.6733 188.4483 -211289.9361 -189644.4560 188.5514 -87.3240 -44.6659 528732.9176 38.5741 38.6105 PRESSURE: 79880 -263.748 -7.15399 9.88332 95.925 -214.103 -49.3285 51.7657 4.15999 -507.007 GPRESSURE: 79880 -276.334 -5.68186 13.9461 102.989 -179.839 -48.0183 49.2114 3.9561 -429.295 PRESSAVG: 79880 51.0806 0.502833 45.0328 70.406 98.2983 -60.5282 87.2859 -23.5098 -68.6351 GPRESSAVG: 79880 46.6176 -1.58492 39.7549 65.8923 103.31 -55.8309 87.353 -28.6088 -68.7698 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79880 CPU: 240.589, 0.00292692/step Wall: 240.589, 0.00292691/step, 0.000422777 hours remaining, 207.156250 MB of memory in use. ENERGY: 79880 536.4673 1562.7373 1872.3803 77.4584 -241152.1078 25673.7935 96.0076 0.0000 21644.6189 -189688.6445 189.0278 -211333.2634 -189620.3831 188.4598 -328.2862 -295.1563 529763.0303 26.9146 27.0527 PRESSURE: 79920 -164.212 -230.803 -52.0288 -129.727 -107.692 -201.915 -9.40972 -142.445 -121.241 GPRESSURE: 79920 -101.621 -223.145 -76.7044 -106.573 -115.329 -172.555 34.2213 -224.75 -58.6162 PRESSAVG: 79920 3.16827 -51.1127 -19.4057 59.6704 -25.1964 -147.913 35.4202 -76.7896 -76.1756 GPRESSAVG: 79920 -0.642743 -36.4685 -24.768 47.4181 -24.6936 -146.362 44.7477 -80.9158 -72.5135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79920 CPU: 240.706, 0.00293061/step Wall: 240.706, 0.0029306/step, 0.000390747 hours remaining, 207.156250 MB of memory in use. ENERGY: 79920 577.7435 1567.5374 1869.2606 81.6787 -241366.8797 25889.2251 94.1455 0.0000 21626.1552 -189661.1337 188.8666 -211287.2889 -189592.0932 188.9775 -131.0482 -91.8556 529536.7713 -32.7346 -32.6166 PRESSURE: 79960 -91.2097 9.68589 -42.0151 89.6136 84.5174 -119.245 -32.1722 -94.0913 58.23 GPRESSURE: 79960 -16.0973 6.90221 0.990093 71.4064 83.0095 -131.449 -19.5816 -60.267 102.618 PRESSAVG: 79960 -18.7418 25.6872 -12.944 115.483 -37.5411 -46.7854 2.57974 -10.6516 112.25 GPRESSAVG: 79960 -18.9151 13.2327 -20.6145 126.497 -37.879 -46.2412 6.20187 -2.79561 112.095 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79960 CPU: 240.823, 0.00292399/step Wall: 240.823, 0.00292399/step, 0.000357376 hours remaining, 207.156250 MB of memory in use. ENERGY: 79960 542.4309 1594.8961 1870.5325 82.3514 -241390.3229 25988.8877 95.2160 0.0000 21607.3860 -189608.6222 188.7027 -211216.0083 -189536.6159 188.8407 17.1792 56.5099 529328.7001 18.6557 18.4338 PRESSURE: 80000 38.2178 244.312 -38.9649 317.285 -85.6409 210.007 -111.634 137.953 -51.7738 GPRESSURE: 80000 64.2412 266.854 -67.8055 326.247 -36.4145 209.265 -121.393 78.0996 -27.0806 PRESSAVG: 80000 61.5726 -9.90511 -10.0656 47.8776 -76.6761 34.0736 -39.0892 8.27175 -30.6858 GPRESSAVG: 80000 62.3383 -12.0951 -0.177451 49.9203 -74.9961 27.8611 -49.2059 5.62879 -32.9267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80000 CPU: 240.942, 0.00296155/step Wall: 240.942, 0.00296155/step, 0.000329061 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 560.1357 1575.0836 1883.2265 89.0444 -241220.3351 25846.6506 96.2651 0.0000 21564.2128 -189605.7166 188.3256 -211169.9294 -189538.7939 188.5056 -33.0656 0.2487 530067.6188 -15.2631 -15.1948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 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: 80040 -9.56688 -114.553 -55.826 -36.6723 198.577 11.7158 -134.996 -25.8685 132.724 GPRESSURE: 80040 27.4079 -114.109 -53.7539 30.0889 188.573 30.9416 -199.674 -67.4768 212.685 PRESSAVG: 80040 20.102 27.7647 54.336 115.635 -3.00802 96.3782 -29.3846 35.5675 14.4008 GPRESSAVG: 80040 21.5406 31.5447 50.1318 119.594 -4.72734 94.4927 -25.8156 39.8271 13.6094 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80040 CPU: 241.146, 0.00511694/step Wall: 241.146, 0.00511694/step, 0.000511694 hours remaining, 207.156250 MB of memory in use. ENERGY: 80040 542.6423 1588.6123 1876.2045 97.5878 -241580.4259 26070.5742 94.5594 0.0000 21766.9353 -189543.3102 190.0961 -211310.2455 -189473.8584 188.7976 107.2447 142.8886 529594.4580 10.4983 10.1409 PRESSURE: 80080 230.355 -67.8477 -71.1467 -7.86769 -96.5841 -2.51001 -130.726 4.23025 -103.036 GPRESSURE: 80080 227.38 -77.8167 16.576 11.6968 -70.9424 -17.5509 -120.859 -12.9123 -23.9719 PRESSAVG: 80080 27.9724 -142.412 3.54764 -74.4762 24.4913 -123.209 -59.5084 -140.796 -18.486 GPRESSAVG: 80080 28.4096 -145.884 11.8297 -74.7041 19.0505 -111.998 -66.5603 -147.797 -13.8649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80080 CPU: 241.262, 0.00289237/step Wall: 241.262, 0.00289237/step, 0.000257099 hours remaining, 207.156250 MB of memory in use. ENERGY: 80080 528.7980 1632.2626 1872.9697 87.1047 -241643.9207 26176.6767 96.0650 0.0000 21722.9123 -189527.1318 189.7116 -211250.0441 -189457.8620 189.0974 10.2450 44.1553 530067.8164 11.3259 11.1984 PRESSURE: 80120 68.2322 62.5634 107.133 85.7139 20.2845 -101.947 22.4776 -115.731 -70.8385 GPRESSURE: 80120 72.2493 95.4276 200.358 120.257 68.7876 -71.4766 -22.1856 -155.395 -0.176931 PRESSAVG: 80120 93.4714 -2.10376 27.2241 37.8106 -83.6784 -47.9028 -42.8383 -43.6929 -92.5066 GPRESSAVG: 80120 93.7244 -6.67143 18.7748 40.8161 -82.6584 -55.1689 -35.8625 -39.9723 -93.0979 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80120 CPU: 241.377, 0.0028653/step Wall: 241.377, 0.0028653/step, 0.000222857 hours remaining, 207.156250 MB of memory in use. ENERGY: 80120 535.1995 1592.0078 1867.4976 79.7310 -241494.0114 26135.0881 102.0619 0.0000 21699.0309 -189483.3946 189.5030 -211182.4255 -189412.5239 189.5879 5.8927 46.9533 529662.0317 -27.5712 -27.3440 PRESSURE: 80160 42.0857 -27.1781 17.9543 -15.997 -12.8543 -152.372 -51.7317 -99.4783 -112.823 GPRESSURE: 80160 65.1615 -42.9833 44.7257 5.66531 -19.6757 -150.461 -1.71474 -25.8426 -19.7247 PRESSAVG: 80160 111.554 -17.8331 50.9203 -6.12276 -19.16 -82.1343 -30.9555 -63.1911 111.397 GPRESSAVG: 80160 111.811 -11.8362 51.6216 -15.0056 -21.7934 -83.0925 -33.8804 -64.9298 113.681 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80160 CPU: 241.494, 0.00292516/step Wall: 241.494, 0.00292516/step, 0.00019501 hours remaining, 207.156250 MB of memory in use. ENERGY: 80160 542.4829 1558.8209 1859.5002 88.9327 -241176.5686 25968.2458 96.8401 0.0000 21576.0211 -189485.7249 188.4288 -211061.7460 -189415.8745 189.5096 -27.8639 8.5871 529865.2503 67.9302 67.8995 LDB: ============= START OF LOAD BALANCING ============== 245.184 LDB: ============== END OF LOAD BALANCING =============== 245.184 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 245.186 PRESSURE: 80200 85.5586 34.9055 70.2334 78.3853 365.165 -122.359 -32.535 -71.3659 230.047 GPRESSURE: 80200 162.155 41.2097 34.9464 105.978 422.747 -184.689 7.8215 -101.549 202.584 PRESSAVG: 80200 16.2628 15.8837 106.587 43.053 -53.3181 -117.933 20.1994 -62.8383 -78.6971 GPRESSAVG: 80200 14.5905 8.49863 109.443 57.3096 -46.087 -121.082 17.81 -63.3015 -83.6778 TIMING: 80200 CPU: 241.614, 0.00299666/step Wall: 241.614, 0.00299666/step, 0.000166481 hours remaining, 209.722656 MB of memory in use. ENERGY: 80200 538.7633 1536.1742 1868.0052 84.9566 -241662.4599 26363.1124 83.9907 0.0000 21672.0952 -189515.3623 189.2678 -211187.4575 -189449.0924 189.0430 226.9237 262.4952 529326.9148 -38.5842 -38.3914 PRESSURE: 80240 -273.529 -0.815797 89.4973 44.7149 -283.709 -73.7142 10.2844 -28.8743 -397.688 GPRESSURE: 80240 -177.89 -5.12955 54.5627 44.4282 -311.581 -149.087 59.8475 13.5721 -360.84 PRESSAVG: 80240 117.522 -6.24266 70.8579 41.3536 107.236 -95.7301 -22.911 -47.1364 -89.9552 GPRESSAVG: 80240 121.284 -3.69099 60.8146 37.5044 103.947 -98.5396 -7.81092 -50.918 -91.0363 TIMING: 80240 CPU: 241.73, 0.00290255/step Wall: 241.73, 0.00290255/step, 0.000129002 hours remaining, 209.925781 MB of memory in use. ENERGY: 80240 546.0736 1548.8938 1852.9387 79.3522 -240888.0888 25558.2379 94.0434 0.0000 21676.5570 -189531.9921 189.3068 -211208.5491 -189466.6788 189.5105 -318.3085 -283.4371 530048.5012 44.9343 44.7316 LDB: ============= START OF LOAD BALANCING ============== 245.479 LDB: Largest compute 4827 load 0.028129 is 24.5% of average load 0.114878 LDB: Average compute 0.001697 is 1.5% of average load 0.114878 LDB: TIME 245.481 LOAD: AVG 0.114878 MAX 0.163545 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 209.926 MB LDB: TIME 245.482 LOAD: AVG 0.114878 MAX 0.163545 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: TIME 245.482 LOAD: AVG 0.114878 MAX 0.163545 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: ============== END OF LOAD BALANCING =============== 245.484 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 245.488 PRESSURE: 80280 -80.7046 27.8207 79.8505 35.9768 -7.94836 -78.2052 75.0156 -144.799 -120.653 GPRESSURE: 80280 -45.5911 -25.6204 71.1976 -31.534 46.559 -127.501 42.3681 -191.825 -112.129 PRESSAVG: 80280 -13.9343 -45.0652 74.5096 -16.1944 40.8728 -63.4503 31.1622 -63.4173 -52.2145 GPRESSAVG: 80280 -14.9532 -41.7616 82.1038 -23.6937 41.7356 -56.3225 18.5976 -63.6631 -52.7612 TIMING: 80280 CPU: 241.858, 0.00319911/step Wall: 241.858, 0.00319911/step, 0.000106637 hours remaining, 208.382812 MB of memory in use. ENERGY: 80280 535.7005 1596.7734 1868.4451 89.1241 -241288.3031 25905.7373 97.7499 0.0000 21711.8426 -189482.9301 189.6149 -211194.7727 -189416.6555 189.1969 -69.7688 -37.0538 529528.5085 -8.4253 -8.6596 PRESSURE: 80320 99.6182 -128.594 99.6926 -156.33 -95.5175 134.012 81.377 61.0139 -33.6499 GPRESSURE: 80320 78.5953 0.769278 107.971 -228.996 -50.6539 160.331 87.458 111.646 45.4858 PRESSAVG: 80320 16.2954 39.9457 53.7697 22.7461 1.2824 -3.04023 56.6435 -82.1305 -24.3214 GPRESSAVG: 80320 14.3216 50.4681 63.1932 19.2227 -0.0421566 1.56286 53.0625 -83.8921 -18.6582 TIMING: 80320 CPU: 241.975, 0.00293588/step Wall: 241.975, 0.00293588/step, 6.52418e-05 hours remaining, 208.585938 MB of memory in use. ENERGY: 80320 542.4838 1597.9163 1870.0242 85.6347 -241084.7287 25825.5870 92.7575 0.0000 21631.8672 -189438.4581 188.9165 -211070.3252 -189368.7254 189.4230 -9.8498 24.4757 529229.8546 -2.2479 -1.4596 PRESSURE: 80360 -180.995 108.616 -92.8621 116.452 -120.163 -103.447 -69.6897 -157.736 162.346 GPRESSURE: 80360 -190.145 74.8785 -40.6739 148.394 -57.6406 -144.17 -102.428 -151.54 207.31 PRESSAVG: 80360 -24.7764 28.5754 -40.1615 18.2426 -19.1689 29.0118 -48.6565 -28.9359 42.5178 GPRESSAVG: 80360 -26.9866 24.3657 -48.1695 17.5067 -19.1928 19.5223 -43.9625 -22.9648 43.0421 TIMING: 80360 CPU: 242.091, 0.00290853/step Wall: 242.091, 0.00290853/step, 3.2317e-05 hours remaining, 208.585938 MB of memory in use. ENERGY: 80360 527.8020 1607.7273 1860.4266 83.6659 -241164.9322 25852.4424 88.3989 0.0000 21756.4089 -189388.0604 190.0041 -211144.4692 -189322.2104 189.3061 -46.2707 -13.4918 529802.0346 -0.4758 -1.0458 PRESSURE: 80400 -164.887 0.493986 92.1894 25.947 -18.5691 -16.1503 128.608 -65.1101 -17.3783 GPRESSURE: 80400 -104.624 65.8031 53.5376 68.0099 -13.0422 -51.526 123.182 -40.1372 26.7191 PRESSAVG: 80400 -94.3837 -0.0101272 26.191 15.9132 -30.3592 -70.1078 57.8594 -114.899 84.085 GPRESSAVG: 80400 -90.0952 -3.38418 24.6614 22.197 -34.7754 -65.9283 57.0019 -115.751 84.8384 TIMING: 80400 CPU: 242.207, 0.00289725/step Wall: 242.207, 0.00289725/step, 0 hours remaining, 208.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80400 555.9839 1560.6685 1879.9322 80.1444 -240972.9318 25861.8419 93.3702 0.0000 21581.4367 -189359.5540 188.4761 -210940.9907 -189292.8366 189.7412 -66.9448 -30.3155 529992.6174 -13.5526 -13.3441 TCL: Setting parameter langevintemp to 193 TCL: Setting parameter langevinpistontemp to 193 TCL: Running for 600 steps PRESSURE: 80400 -164.82 0.171542 95.2596 25.6243 -22.1965 -18.2995 131.679 -67.259 -18.189 GPRESSURE: 80400 -104.478 65.6991 53.602 67.9056 -13.3906 -51.8678 123.247 -40.4788 26.9245 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 555.9839 1560.6685 1879.9322 80.1444 -240972.9320 25861.8420 93.3702 0.0000 21580.7828 -189360.2081 188.4703 -210940.9909 -189294.9575 188.4703 -68.4018 -30.3146 529992.6174 -68.4018 -30.3146 PRESSURE: 80440 -102.575 -87.6422 -44.7005 -95.7347 -10.9853 167.624 -29.2394 170.031 241.177 GPRESSURE: 80440 -42.9261 -68.6491 16.9382 -185.806 -4.97818 103.4 -88.3262 195.087 300.547 PRESSAVG: 80440 -72.0586 44.1344 -15.3709 50.693 -93.5049 98.6266 24.1769 69.8465 197.113 GPRESSAVG: 80440 -74.5612 47.22 -18.0751 51.9722 -85.6639 105.426 26.4219 75.0598 192.167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80440 CPU: 242.33, 0.0028948/step Wall: 242.33, 0.00289479/step, 0.000450301 hours remaining, 208.585938 MB of memory in use. ENERGY: 80440 515.6524 1537.5261 1888.1495 81.3018 -241054.4475 25856.4588 94.2566 0.0000 21638.0335 -189443.0689 188.9703 -211081.1024 -189374.8848 189.3062 42.5389 84.2142 529506.7954 10.5166 10.6473 PRESSURE: 80480 168.808 86.8421 -34.2377 63.4804 -75.5036 35.6841 13.1557 102.194 -0.908597 GPRESSURE: 80480 186.157 107.668 -38.6768 92.5124 -71.3628 44.6545 -1.70875 117.812 89.4626 PRESSAVG: 80480 -83.3198 3.6225 29.5305 -7.92063 -30.0567 42.9085 67.3713 80.1316 108.005 GPRESSAVG: 80480 -84.7415 0.738382 31.2531 -11.2918 -33.2156 34.8716 65.9033 77.1626 112.795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80480 CPU: 242.445, 0.0028857/step Wall: 242.445, 0.0028857/step, 0.000416823 hours remaining, 208.585938 MB of memory in use. ENERGY: 80480 515.1347 1574.6300 1872.0205 80.4378 -241099.5243 25925.2773 90.0818 0.0000 21683.4774 -189358.4646 189.3672 -211041.9420 -189294.5978 189.3273 30.7985 68.0855 529795.2506 -1.7903 -1.7208 PRESSURE: 80520 167.431 -14.4439 -10.7883 -29.5426 363.626 78.6227 30.1499 124.256 134.434 GPRESSURE: 80520 193.231 17.3082 61.1578 -68.791 422.945 30.6588 27.361 126.85 162.798 PRESSAVG: 80520 113.438 101.749 -24.0404 71.1897 13.1549 58.8541 14.7643 125.07 -44.9513 GPRESSAVG: 80520 113.892 103.803 -17.7708 70.4937 13.8287 61.5706 13.8216 126.581 -46.402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80520 CPU: 242.56, 0.00287702/step Wall: 242.56, 0.00287702/step, 0.000383603 hours remaining, 208.585938 MB of memory in use. ENERGY: 80520 512.6029 1596.0893 1872.7247 84.4379 -241744.3049 26379.1566 89.1394 0.0000 21914.6967 -189295.4575 191.3865 -211210.1542 -189225.0242 189.9712 221.8306 259.6580 528908.8976 27.2139 27.1064 PRESSURE: 80560 187.788 -26.5526 10.4069 34.2886 -181.989 16.7623 20.6273 10.1203 58.7577 GPRESSURE: 80560 193.343 -51.727 -28.5457 107.137 -120.584 -19.2291 -0.501317 94.2721 109.775 PRESSAVG: 80560 21.5633 -63.5917 20.4324 -36.676 13.8988 52.5133 45.7227 61.7743 -52.3988 GPRESSAVG: 80560 24.7623 -62.2263 12.9511 -44.2919 16.5798 53.1629 41.0209 61.0543 -58.2836 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80560 CPU: 242.677, 0.0029156/step Wall: 242.677, 0.0029156/step, 0.000356351 hours remaining, 208.585938 MB of memory in use. ENERGY: 80560 541.8017 1542.8893 1866.4853 82.9836 -241267.2077 26055.0539 93.1789 0.0000 21796.1294 -189288.6856 190.3510 -211084.8150 -189223.1579 190.1283 21.5189 60.8447 529313.3477 -5.6456 -5.6471 PRESSURE: 80600 -24.1819 -4.50563 -90.8077 113.133 -22.8202 -64.4633 -72.715 -38.8046 -305.992 GPRESSURE: 80600 -17.5833 0.118277 -34.8306 118.621 6.78319 -117.348 -5.2752 -32.922 -247.13 PRESSAVG: 80600 64.6153 -8.57208 -19.8114 95.9708 -20.6666 -28.8913 -19.2498 -33.5061 16.1216 GPRESSAVG: 80600 65.2506 -9.92435 -10.1818 110.12 -22.7758 -28.8832 -19.1521 -35.7905 16.6059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80600 CPU: 242.793, 0.00289878/step Wall: 242.793, 0.00289878/step, 0.000322087 hours remaining, 208.585938 MB of memory in use. ENERGY: 80600 536.7873 1578.7559 1893.2759 78.5601 -240857.9517 25749.8685 90.1430 0.0000 21643.0520 -189287.5089 189.0142 -210930.5609 -189222.1055 189.4473 -117.6645 -85.9766 529354.0148 20.0234 19.6936 PRESSURE: 80640 -1.44228 -45.5746 -9.4721 56.7791 140.626 -179.584 35.1084 -153.118 86.1148 GPRESSURE: 80640 35.8619 -28.947 -49.9976 53.8238 176.916 -193.787 30.8839 -114.819 144.835 PRESSAVG: 80640 15.2014 -66.4437 -67.8202 45.4436 -110.838 -166.285 -41.33 -136.94 93.6011 GPRESSAVG: 80640 12.2431 -62.633 -72.2217 34.687 -108.333 -169.326 -39.7014 -138.842 94.5394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80640 CPU: 242.911, 0.00295517/step Wall: 242.911, 0.00295517/step, 0.000295517 hours remaining, 208.585938 MB of memory in use. ENERGY: 80640 541.9255 1577.4147 1882.0141 81.7464 -240962.6037 25853.1791 90.2811 0.0000 21671.4111 -189264.6318 189.2618 -210936.0429 -189198.0278 189.3185 75.0994 119.2041 528888.7512 -0.6784 -0.5170 PRESSURE: 80680 -122.172 21.2588 -144.719 70.7072 -202.974 -105.32 -62.4099 -100.308 22.7531 GPRESSURE: 80680 -82.7037 -22.3243 -69.8273 92.7269 -156.911 -158.053 -54.4663 -158.192 54.8969 PRESSAVG: 80680 8.87059 10.7174 -108.708 79.0817 -25.0119 -135.881 -36.003 -107.307 44.7616 GPRESSAVG: 80680 8.41024 6.15287 -116.405 80.6075 -25.5116 -135.568 -28.2077 -98.5179 46.1227 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80680 CPU: 243.028, 0.00291191/step Wall: 243.028, 0.00291191/step, 0.000258836 hours remaining, 208.585938 MB of memory in use. ENERGY: 80680 530.7644 1574.9131 1877.2496 77.7945 -240790.7171 25672.2235 94.0539 0.0000 21690.2203 -189273.4979 189.4261 -210963.7182 -189205.3652 189.7554 -100.7978 -61.5727 528950.8245 9.5401 9.6738 PRESSURE: 80720 -382.966 -75.6854 -132.3 -87.6606 -92.7022 -135.635 -42.596 -142.384 -276.796 GPRESSURE: 80720 -339.616 -66.6053 -120.315 -75.7497 -41.0423 -102.846 -31.992 -212.706 -244.629 PRESSAVG: 80720 -29.7101 -71.6585 -95.3717 -44.3938 -25.6339 -79.0539 -15.1613 -77.5914 15.2123 GPRESSAVG: 80720 -32.6972 -68.0715 -96.7066 -46.0879 -27.0544 -70.5747 -18.1808 -89.2163 20.9224 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80720 CPU: 243.144, 0.00289929/step Wall: 243.144, 0.00289929/step, 0.000225501 hours remaining, 208.585938 MB of memory in use. ENERGY: 80720 533.8764 1529.4133 1879.2470 88.6557 -240633.0015 25498.5480 87.2315 0.0000 21728.5438 -189287.4857 189.7608 -211016.0295 -189217.1431 189.4831 -250.8213 -208.4289 529602.8625 -13.3772 -12.9431 PRESSURE: 80760 27.7736 17.4583 34.8886 -15.3272 22.6972 -36.1125 57.3175 43.8115 172.19 GPRESSURE: 80760 30.4008 -7.81225 68.0684 -68.0866 120.455 -68.3952 89.6262 -44.3215 182.531 PRESSAVG: 80760 -40.6087 -42.301 -10.8877 -68.1269 108.299 -112.644 48.4965 -95.4704 -73.1395 GPRESSAVG: 80760 -39.3181 -42.2648 -12.5317 -67.4565 107.545 -120.08 55.6401 -92.9878 -74.5658 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80760 CPU: 243.26, 0.00290249/step Wall: 243.26, 0.0029025/step, 0.0001935 hours remaining, 208.585938 MB of memory in use. ENERGY: 80760 512.2242 1597.8862 1873.1390 73.3650 -241073.2061 26025.0090 93.9130 0.0000 21653.1452 -189244.5246 189.1023 -210897.6698 -189178.0462 190.0808 74.2201 111.1287 529028.6979 -1.8165 -2.1129 PRESSURE: 80800 -332.948 37.8622 124.931 2.5372 -24.7971 -185.136 132.705 -38.4873 -224.768 GPRESSURE: 80800 -295.008 22.8346 104.181 65.914 22.8306 -198.786 147.234 -62.525 -177.85 PRESSAVG: 80800 -117.659 17.6814 30.1639 -13.5132 -94.4963 -126.081 44.1059 19.8151 58.649 GPRESSAVG: 80800 -115.095 16.2097 28.9533 -8.91742 -96.1914 -127.494 37.3268 18.268 57.9754 TIMING: 80800 CPU: 243.374, 0.00286534/step Wall: 243.374, 0.00286534/step, 0.000159186 hours remaining, 208.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80800 559.1501 1565.7088 1851.9780 94.2720 -240907.1060 25734.3609 95.4124 0.0000 21803.2578 -189202.9660 190.4133 -211006.2238 -189136.5599 190.1274 -194.1710 -150.0094 529636.1899 -51.1687 -51.1038 PRESSURE: 80840 317.342 27.2584 55.8144 -16.9428 -27.6479 40.194 34.1241 130.09 45.6556 GPRESSURE: 80840 329.34 53.2146 61.1683 6.04746 46.2464 54.5984 35.0734 100.447 81.0916 PRESSAVG: 80840 -47.3391 75.809 66.2406 22.6047 55.0679 -126.963 60.6204 -16.1074 75.1215 GPRESSAVG: 80840 -43.2653 73.1311 71.0897 30.2351 58.7796 -125.671 64.3172 -6.74537 67.4729 TIMING: 80840 CPU: 243.491, 0.00292362/step Wall: 243.491, 0.00292362/step, 0.000129938 hours remaining, 208.585938 MB of memory in use. ENERGY: 80840 539.3215 1527.2381 1887.9029 83.7627 -241145.5012 26097.9827 95.8893 0.0000 21757.1354 -189156.2686 190.0105 -210913.4040 -189092.1271 190.0369 111.7833 152.2261 528946.1227 27.6168 27.6624 PRESSURE: 80880 71.3272 -46.3026 4.4492 -42.0438 72.5363 -94.3295 -0.971047 -81.9427 120.433 GPRESSURE: 80880 125.951 -87.8457 4.10386 -122.438 78.2795 -80.5158 5.1177 -89.8175 186.06 PRESSAVG: 80880 -2.99897 -4.92753 51.311 -19.1706 -9.51194 -38.479 40.952 20.1683 -29.1832 GPRESSAVG: 80880 -2.07401 -5.24478 48.757 -24.831 -9.5011 -37.9945 38.2716 6.15849 -30.1017 TIMING: 80880 CPU: 243.609, 0.00293998/step Wall: 243.609, 0.00293998/step, 9.79994e-05 hours remaining, 208.585938 MB of memory in use. ENERGY: 80880 549.1014 1578.4194 1878.2745 81.2366 -240968.1270 25920.1037 98.0454 0.0000 21728.5789 -189134.3670 189.7611 -210862.9459 -189062.3274 189.5919 88.0987 130.0967 528943.6346 -13.8980 -13.8923 PRESSURE: 80920 94.1063 -100.282 -19.0749 -40.5989 4.98231 23.4676 -23.718 -60.0404 161.116 GPRESSURE: 80920 130.991 -111.298 6.69282 -66.2621 68.2547 -33.3814 32.954 -41.5849 175.822 PRESSAVG: 80920 57.785 -69.1434 -5.48129 -32.3609 5.62019 40.5762 -27.4882 -14.6212 80.2662 GPRESSAVG: 80920 55.3724 -72.1269 -0.78531 -30.3693 2.56124 37.9375 -36.8804 -6.17538 86.4699 TIMING: 80920 CPU: 243.726, 0.00291831/step Wall: 243.726, 0.00291831/step, 6.48513e-05 hours remaining, 208.585938 MB of memory in use. ENERGY: 80920 537.3420 1538.5952 1875.4275 78.5056 -240856.9859 25818.0292 91.2108 0.0000 21762.6542 -189155.2213 190.0587 -210917.8756 -189085.4299 190.1709 86.7350 125.0224 528895.3508 47.8904 48.1345 PRESSURE: 80960 60.1911 -107.48 -53.0171 -40.5482 35.0021 61.6954 -64.7494 -20.4819 92.4737 GPRESSURE: 80960 142.129 -98.4635 10.3255 14.7657 27.1021 47.0155 -89.7635 -96.7566 128.946 PRESSAVG: 80960 -15.5897 -61.8238 18.2121 -3.92925 -119.081 -36.5673 22.4781 -108.982 88.7769 GPRESSAVG: 80960 -12.7039 -57.0198 18.3504 -11.9268 -115.772 -40.6265 26.0516 -105.091 81.4252 TIMING: 80960 CPU: 243.843, 0.00293355/step Wall: 243.843, 0.00293355/step, 3.2595e-05 hours remaining, 208.585938 MB of memory in use. ENERGY: 80960 549.0847 1568.3096 1872.4190 79.6379 -240868.3172 25829.1041 96.3746 0.0000 21729.3099 -189144.0775 189.7675 -210873.3873 -189075.9879 189.9817 62.5556 99.3922 529214.6177 -15.2978 -15.6834 PRESSURE: 81000 -149.295 77.4972 -88.4622 114.364 143.002 -16.6865 -72.3063 -15.3565 340.476 GPRESSURE: 81000 -107.883 -4.54178 -117.237 208.536 182.595 19.5899 -25.19 -81.0997 377.869 PRESSAVG: 81000 -28.6373 -65.5939 -83.427 -12.7582 -24.0977 2.49194 -83.1483 -60.0726 133.232 GPRESSAVG: 81000 -32.6209 -68.2939 -84.8267 -3.1424 -21.3071 3.8106 -84.3462 -58.7782 134.645 TIMING: 81000 CPU: 243.96, 0.00293418/step Wall: 243.96, 0.00293418/step, 0 hours remaining, 208.585938 MB of memory in use. ENERGY: 81000 535.0364 1567.4570 1864.9220 87.0874 -240934.3946 25958.4064 95.6282 0.0000 21727.4116 -189098.4456 189.7509 -210825.8572 -189028.8842 190.3703 111.3941 150.8603 529209.1996 26.8324 26.9056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 194 TCL: Setting parameter langevinpistontemp to 194 TCL: Running for 600 steps PRESSURE: 81000 -149.601 77.4781 -86.7277 114.345 142.051 -18.2417 -70.5714 -16.9114 339.389 GPRESSURE: 81000 -107.517 -4.77496 -117.264 208.302 182.575 19.7241 -25.2165 -80.9652 378.577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 81000 535.0364 1567.4570 1864.9220 87.0874 -240934.3952 25958.4065 95.6282 0.0000 21726.7549 -189099.1029 189.7452 -210825.8578 -189034.0929 189.7452 110.6131 151.2118 529209.1996 110.6131 151.2118 PRESSURE: 81040 -77.4195 -10.6312 -53.7264 50.6027 -53.9581 -203.216 18.2259 -107.514 -42.8077 GPRESSURE: 81040 -13.8122 42.3971 -33.2572 42.4186 -54.3977 -269.165 7.19522 -135.595 16.6168 PRESSAVG: 81040 -68.9581 108.13 -59.7717 156.003 -94.4843 -20.4146 -23.1558 43.3827 66.1837 GPRESSAVG: 81040 -69.3696 107.294 -55.3399 158.563 -101.01 -25.6755 -10.0063 41.6513 72.7229 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81040 CPU: 244.132, 0.00290923/step Wall: 244.132, 0.00290923/step, 0.000452547 hours remaining, 208.710938 MB of memory in use. ENERGY: 81040 518.5400 1568.7611 1894.9668 82.1633 -240880.1106 25735.1293 88.8554 0.0000 21913.6601 -189078.0348 191.3774 -210991.6949 -189010.8547 190.1347 -58.0618 -17.1977 529287.2460 -32.4196 -32.5524 PRESSURE: 81080 13.4643 -77.4241 13.6016 -15.5041 -28.151 -156.371 127.419 -73.7721 -20.1035 GPRESSURE: 81080 29.6056 -59.8953 -50.3577 47.3059 25.4528 -95.8403 144.219 -66.2939 28.8614 PRESSAVG: 81080 10.8355 -101.618 -11.5455 -34.8682 -5.67891 -162.38 86.4807 -71.3469 65.8967 GPRESSAVG: 81080 11.1151 -96.5097 -9.91128 -41.1305 -1.75554 -158.767 75.3975 -75.6717 61.6088 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81080 CPU: 244.248, 0.0028969/step Wall: 244.248, 0.0028969/step, 0.000418441 hours remaining, 208.710938 MB of memory in use. ENERGY: 81080 548.7813 1524.6181 1870.9666 93.4576 -240707.9721 25794.2318 89.5007 0.0000 21781.0425 -189005.3734 190.2193 -210786.4159 -188934.0305 190.5545 -11.5967 27.9733 529548.9298 23.6844 23.6561 PRESSURE: 81120 34.0192 -247.757 -61.8607 -157.866 0.807663 46.5636 51.8368 49.0401 -280.244 GPRESSURE: 81120 55.0556 -220.581 -66.5014 -166.424 20.7332 57.4118 89.7941 16.9067 -207.211 PRESSAVG: 81120 37.5385 -68.7187 -97.1978 5.08624 29.5104 -49.0525 18.6877 -13.0244 -106.122 GPRESSAVG: 81120 42.7218 -75.7357 -89.1436 5.99618 24.8432 -39.8366 16.092 -13.1525 -106.787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81120 CPU: 244.364, 0.00291298/step Wall: 244.364, 0.00291298/step, 0.000388398 hours remaining, 208.710938 MB of memory in use. ENERGY: 81120 503.1827 1591.4667 1867.0323 76.4408 -240343.9266 25581.3765 93.3192 0.0000 21695.5852 -188935.5231 189.4729 -210631.1083 -188866.9059 189.8427 -81.8058 -43.8074 529827.7884 -13.0245 -13.0741 PRESSURE: 81160 78.0221 -14.4456 -56.8032 60.4417 -54.4236 -127.865 18.492 -138.025 -251.291 GPRESSURE: 81160 138.247 -8.93249 -103.78 30.0118 -21.1821 -113.134 110.354 -128.272 -234.097 PRESSAVG: 81160 110.822 -11.8664 -114.334 70.5728 -0.807312 -104.728 0.909926 -101.585 -71.2422 GPRESSAVG: 81160 108.187 -0.381791 -127.098 62.5155 -1.26413 -100.883 6.64651 -106.63 -68.3715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81160 CPU: 244.481, 0.00291394/step Wall: 244.481, 0.00291394/step, 0.000356149 hours remaining, 208.710938 MB of memory in use. ENERGY: 81160 540.9820 1585.6782 1864.1359 90.3971 -240700.4026 25793.5054 90.6999 0.0000 21834.4668 -188900.5373 190.6858 -210735.0041 -188833.5876 190.3143 -75.8974 -39.0107 529520.1506 12.9241 12.8505 PRESSURE: 81200 -43.6709 -74.5729 -65.8037 -40.7687 -201.665 9.49548 -89.7136 -36.8292 -90.1998 GPRESSURE: 81200 -6.54747 -90.5759 -88.6927 -11.1603 -164.811 -59.3052 -88.2967 -23.7472 -43.2662 PRESSAVG: 81200 106.439 36.1095 60.0373 93.0751 21.452 -17.7857 76.1456 -56.5329 -86.0069 GPRESSAVG: 81200 102.601 29.61 61.3708 95.1556 22.787 -27.402 74.7357 -52.5749 -82.797 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81200 CPU: 244.598, 0.00293096/step Wall: 244.598, 0.00293096/step, 0.000325662 hours remaining, 208.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 81200 545.4184 1571.5888 1858.6562 75.7104 -240735.8803 25787.5994 84.5734 0.0000 21877.6519 -188934.6818 191.0630 -210812.3338 -188863.8356 191.1534 -111.8452 -71.5415 529223.9845 13.9615 14.1970 PRESSURE: 81240 -44.6481 -15.0977 -132.57 -37.0649 26.3258 -79.8042 -200.557 -103.739 -23.6318 GPRESSURE: 81240 30.7067 -2.56972 -63.4602 -55.0825 17.8059 -88.0509 -253.832 -88.1366 22.5097 PRESSAVG: 81240 62.5119 -10.768 30.5055 -10.4443 6.03906 -81.9158 -18.572 -121.298 11.9269 GPRESSAVG: 81240 68.2354 -4.84979 30.4272 -9.99984 6.8072 -75.3734 -15.7895 -119.721 6.3333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81240 CPU: 244.716, 0.00295247/step Wall: 244.716, 0.00295247/step, 0.000295247 hours remaining, 208.710938 MB of memory in use. ENERGY: 81240 521.8310 1582.8629 1854.0739 66.1182 -240901.3931 25865.2711 87.0597 0.0000 21993.1699 -188931.0064 192.0718 -210924.1764 -188860.6582 190.6599 -13.9847 23.6741 529428.3279 26.8259 27.1253 PRESSURE: 81280 -103.517 -106.054 20.6413 -128.812 22.2155 -102.107 40.47 -61.7525 -177.086 GPRESSURE: 81280 -89.8409 -140.864 32.7903 -165.458 59.1325 -81.1228 46.0541 -55.8568 -115.733 PRESSAVG: 81280 55.0795 3.64749 16.5971 -22.1832 -49.6591 -56.9601 -11.8236 -53.1741 -49.4701 GPRESSAVG: 81280 55.1816 -3.94713 22.9026 -17.0014 -49.8532 -54.9201 -22.9656 -50.0451 -49.6284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81280 CPU: 244.833, 0.00291614/step Wall: 244.833, 0.00291614/step, 0.000259212 hours remaining, 208.710938 MB of memory in use. ENERGY: 81280 548.5071 1592.0036 1861.7318 80.5991 -240732.6215 25826.8081 88.1102 0.0000 21825.4666 -188909.3949 190.6072 -210734.8616 -188845.5937 190.9313 -86.1292 -48.8137 529370.1444 -14.6832 -14.7666 PRESSURE: 81320 57.2488 -49.8254 82.4426 -76.5093 -116.918 -31.2979 67.8704 59.6753 -62.8747 GPRESSURE: 81320 59.3295 -45.5148 133.786 -61.0665 -58.522 -38.8038 80.294 25.0877 -5.96532 PRESSAVG: 81320 49.6402 1.54322 -22.3639 -14.6362 -7.49421 -247.388 -5.98122 -177.012 -40.8606 GPRESSAVG: 81320 51.9126 8.20082 -21.3595 -19.8203 -14.9394 -242.106 4.3796 -182.029 -36.7057 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81320 CPU: 244.948, 0.00288074/step Wall: 244.948, 0.00288074/step, 0.000224058 hours remaining, 208.710938 MB of memory in use. ENERGY: 81320 539.1008 1524.5670 1871.9527 79.2871 -240411.7332 25594.6190 91.3135 0.0000 21845.4466 -188865.4466 190.7817 -210710.8932 -188800.2753 190.1050 -40.8480 -1.7193 528786.3494 0.4285 0.0892 PRESSURE: 81360 -189.154 6.42488 120.905 41.0919 12.7853 -136.84 108.947 -120.236 10.991 GPRESSURE: 81360 -127.39 -77.8789 129.817 80.8859 45.4278 -166.32 101.518 -127.911 34.6091 PRESSAVG: 81360 -62.3097 5.77448 -27.6312 9.95343 126.298 1.68449 -37.3189 65.1678 97.932 GPRESSAVG: 81360 -70.878 -5.8238 -33.2374 17.7151 135.544 -12.6406 -39.3691 69.4055 95.8145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81360 CPU: 245.064, 0.00289471/step Wall: 245.064, 0.00289471/step, 0.000192981 hours remaining, 208.710938 MB of memory in use. ENERGY: 81360 571.1272 1566.8036 1870.8040 67.8809 -240571.2451 25752.6897 88.6235 0.0000 21815.2936 -188838.0226 190.5184 -210653.3162 -188774.4497 190.0946 -55.1259 -15.7843 528619.8640 53.9734 53.4934 PRESSURE: 81400 -94.1318 -85.733 -215.478 -71.3319 -24.6089 -113.819 -209.385 -148.307 -83.2165 GPRESSURE: 81400 -34.9253 -27.4017 -287.678 -66.6854 -4.1146 -131.423 -149.132 -160.047 -47.4418 PRESSAVG: 81400 -64.3413 -45.4137 47.2061 -22.3817 4.28028 -107.947 42.4223 -139.032 -71.7748 GPRESSAVG: 81400 -61.6512 -39.7089 46.5955 -30.2263 -1.47871 -109.575 43.3889 -141.208 -69.1993 TIMING: 81400 CPU: 245.181, 0.00292979/step Wall: 245.181, 0.00292979/step, 0.000162766 hours remaining, 208.710938 MB of memory in use. ENERGY: 81400 528.9980 1570.9261 1862.0207 86.3262 -240423.8048 25632.8470 87.5204 0.0000 21837.3338 -188817.8325 190.7109 -210655.1663 -188748.4386 190.6953 -67.3190 -28.8272 529826.5275 -43.9453 -44.1097 PRESSURE: 81440 51.9007 119.804 -92.2075 137.397 -59.4792 -9.05707 -58.8297 -72.7554 162.514 GPRESSURE: 81440 52.5547 132.023 -120.349 135.45 -19.0884 -6.84859 -71.0528 -62.0825 231.157 PRESSAVG: 81440 47.1805 -14.0402 -25.0929 -0.722233 -53.5984 -44.7986 -10.6216 -93.0787 48.2064 GPRESSAVG: 81440 47.9286 -16.4189 -23.8692 2.66155 -50.4855 -45.0452 -9.77711 -96.8148 43.7096 TIMING: 81440 CPU: 245.299, 0.00294076/step Wall: 245.299, 0.00294076/step, 0.0001307 hours remaining, 208.710938 MB of memory in use. ENERGY: 81440 534.2350 1554.3886 1879.7700 82.7357 -240685.7668 25944.2945 98.8668 0.0000 21789.5072 -188801.9691 190.2932 -210591.4763 -188736.1055 191.2231 51.6452 88.2078 529955.1189 13.9295 13.7175 PRESSURE: 81480 -6.10113 -109.886 -76.9725 -101.912 -26.4797 -81.7048 -55.5515 -144.656 -37.4564 GPRESSURE: 81480 38.9815 -62.578 -95.1667 -125.52 20.8901 -33.1253 -69.9824 -192.119 -19.1147 PRESSAVG: 81480 71.1541 -83.0247 -108.133 -56.2372 -47.0318 -4.18736 -78.6662 -57.8451 56.6186 GPRESSAVG: 81480 69.955 -84.2531 -105.871 -60.3411 -43.4153 -4.34514 -84.4335 -57.703 53.5557 TIMING: 81480 CPU: 245.416, 0.00292579/step Wall: 245.416, 0.00292579/step, 9.75265e-05 hours remaining, 208.710938 MB of memory in use. ENERGY: 81480 563.3948 1546.0588 1876.5301 87.5383 -240430.4309 25709.3429 96.7872 0.0000 21742.3384 -188808.4404 189.8812 -210550.7788 -188737.6057 190.7131 -23.3458 13.5857 529792.4811 26.9136 26.6985 PRESSURE: 81520 -245.009 -7.31486 -71.4718 -44.3435 -92.1952 55.6788 -51.5921 -22.5635 -76.5219 GPRESSURE: 81520 -233.661 -40.1881 -79.8001 -9.77182 -23.2281 -14.287 -52.16 21.4914 -47.1136 PRESSAVG: 81520 -54.4953 34.5865 -3.49668 8.23696 30.5117 -32.8354 7.36584 -102.611 -24.5209 GPRESSAVG: 81520 -56.186 37.8244 -4.87148 7.42409 29.0981 -30.6747 12.4442 -102.232 -22.1285 TIMING: 81520 CPU: 245.533, 0.00292931/step Wall: 245.533, 0.00292931/step, 6.50958e-05 hours remaining, 208.710938 MB of memory in use. ENERGY: 81520 544.2025 1564.5732 1875.1753 82.2150 -240269.6069 25451.3785 92.8402 0.0000 21826.8945 -188832.3276 190.6197 -210659.2221 -188767.6604 190.3970 -137.9088 -101.3344 530689.3871 -16.1682 -16.4055 PRESSURE: 81560 -111.443 181.725 -7.91753 127.23 -215.279 47.3207 -16.1419 -27.7488 -176.358 GPRESSURE: 81560 -75.9795 252.028 28.7612 87.7946 -153.757 107.257 11.6954 -9.36721 -163.804 PRESSAVG: 81560 -63.7447 70.9428 -82.2097 28.6848 -23.8883 18.8715 -75.2571 -62.739 86.6192 GPRESSAVG: 81560 -63.7857 71.5412 -85.378 34.7151 -22.3344 19.8789 -77.7516 -59.6059 85.3995 TIMING: 81560 CPU: 245.65, 0.00291829/step Wall: 245.65, 0.00291829/step, 3.24255e-05 hours remaining, 208.710938 MB of memory in use. ENERGY: 81560 531.9976 1600.1204 1861.2948 77.6563 -240264.5407 25477.9318 90.9624 0.0000 21812.0347 -188812.5426 190.4899 -210624.5773 -188746.2542 190.4539 -167.6934 -131.1802 530425.3337 -0.3379 -0.2402 PRESSURE: 81600 50.5065 -120.246 -76.1746 -184.868 -143.224 45.5842 -70.0512 -76.0452 -340.151 GPRESSURE: 81600 83.6684 -106.221 -40.8449 -171.602 -105.444 140.721 -62.7138 -203.7 -294.183 PRESSAVG: 81600 -45.0007 -14.9967 45.8401 -79.7306 -15.8189 17.9906 38.2957 -87.6982 -80.1259 GPRESSAVG: 81600 -42.8637 -11.8367 54.9202 -76.5741 -21.5219 22.004 30.0774 -91.8149 -77.3173 TIMING: 81600 CPU: 245.766, 0.0029137/step Wall: 245.766, 0.0029137/step, 0 hours remaining, 208.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 81600 534.6225 1586.2868 1858.7311 83.3170 -240396.9265 25495.7254 94.0512 0.0000 21950.9790 -188793.2134 191.7034 -210744.1924 -188720.2236 190.7619 -144.2896 -105.3197 530220.8556 -46.9819 -47.2343 TCL: Setting parameter langevintemp to 195 TCL: Setting parameter langevinpistontemp to 195 TCL: Running for 600 steps PRESSURE: 81600 49.3968 -121.759 -75.9144 -186.381 -143.543 46.353 -69.7912 -75.2766 -334.82 GPRESSURE: 81600 83.914 -106.317 -40.7513 -171.697 -105.185 141.283 -62.6203 -203.138 -293.489 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 534.6225 1586.2868 1858.7311 83.3170 -240396.9265 25495.7254 94.0512 0.0000 21950.3202 -188793.8723 191.6976 -210744.1924 -188726.4833 191.6976 -142.9887 -104.9199 530220.8556 -142.9887 -104.9199 PRESSURE: 81640 -104.842 73.5876 21.3732 70.6754 -4.55505 -119.254 29.8389 -193.712 58.0944 GPRESSURE: 81640 -48.2046 86.5435 6.4503 71.232 55.829 -122.161 41.7987 -216.942 62.0034 PRESSAVG: 81640 83.241 46.2926 20.3965 10.0271 -6.59713 24.5525 43.5631 -73.9743 -40.6459 GPRESSAVG: 81640 82.6233 37.5902 13.9447 4.68187 -4.20726 19.5056 56.5558 -73.6621 -42.6903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81640 CPU: 245.889, 0.00290289/step Wall: 245.889, 0.00290289/step, 0.000451561 hours remaining, 208.968750 MB of memory in use. ENERGY: 81640 551.9570 1581.3806 1882.1668 81.5616 -240685.5542 25896.1863 88.7756 0.0000 21817.6081 -188785.9183 190.5386 -210603.5264 -188720.5746 191.1645 -17.1010 23.2093 529757.2027 11.9993 11.9086 PRESSURE: 81680 -48.1848 64.8891 90.7279 62.5209 -23.0332 -25.5219 36.6672 -63.7531 -163.877 GPRESSURE: 81680 -45.636 110.063 92.5103 79.6454 38.273 -49.9347 41.0387 -6.63836 -113.321 PRESSAVG: 81680 31.1184 5.82405 68.3006 7.34598 65.698 -61.3721 37.2942 -123.651 -104.711 GPRESSAVG: 81680 34.3381 9.45727 74.0556 10.9524 66.1158 -54.2161 21.9001 -126.431 -109.268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81680 CPU: 246.004, 0.00288335/step Wall: 246.004, 0.00288335/step, 0.000416484 hours remaining, 208.968750 MB of memory in use. ENERGY: 81680 550.6035 1577.1546 1873.4996 83.1453 -240472.0201 25711.0438 86.4501 0.0000 21875.7104 -188714.4129 191.0460 -210590.1233 -188652.1668 190.9970 -78.3649 -40.2282 529999.3769 -2.6314 -2.9382 PRESSURE: 81720 -93.4295 -91.1952 69.7199 -87.991 -191.644 -26.1979 44.2258 3.53988 -162.192 GPRESSURE: 81720 -37.642 -86.0007 17.4644 -149.61 -158.067 -83.1131 95.029 69.7936 -135.039 PRESSAVG: 81720 -18.3024 31.1361 64.1758 31.4319 -49.0531 -18.6366 10.0885 -18.6557 44.0298 GPRESSAVG: 81720 -20.7591 31.3641 57.6141 21.1011 -51.0086 -27.0192 19.5251 -16.8319 48.6215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81720 CPU: 246.12, 0.0028959/step Wall: 246.12, 0.0028959/step, 0.00038612 hours remaining, 208.968750 MB of memory in use. ENERGY: 81720 552.1643 1557.6571 1862.9434 92.2494 -240321.7071 25541.9259 90.0953 0.0000 21919.4705 -188705.2011 191.4282 -210624.6716 -188639.1168 190.9891 -149.0887 -110.2492 529929.3677 -7.7752 -7.7154 PRESSURE: 81760 170.18 -68.7821 105.743 -66.0335 44.0808 -24.4021 53.2291 29.1173 201.774 GPRESSURE: 81760 204.89 -32.4983 100.949 -132.299 101.696 -35.5563 82.76 59.7739 212.48 PRESSAVG: 81760 -48.0764 -33.6732 42.4826 -27.6254 44.0226 68.4057 -5.45679 117.418 24.9478 GPRESSAVG: 81760 -49.0135 -28.5992 47.5516 -29.2325 45.097 68.6911 -11.5278 119.425 25.9423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81760 CPU: 246.235, 0.00286252/step Wall: 246.235, 0.00286252/step, 0.000349863 hours remaining, 208.968750 MB of memory in use. ENERGY: 81760 531.6004 1541.0044 1869.5438 81.3760 -240587.3565 25916.6737 92.7998 0.0000 21889.9810 -188664.3775 191.1706 -210554.3584 -188596.9446 191.5359 138.6781 173.0219 529247.5575 6.9647 7.3419 PRESSURE: 81800 -4.93692 -21.416 -50.4114 -37.9974 59.9417 -107.226 -18.0249 -27.7685 -75.6902 GPRESSURE: 81800 40.9542 -30.1857 -140.889 -71.0088 124.751 -11.2577 0.990359 -57.6837 -78.3006 PRESSAVG: 81800 51.9613 -107.543 -6.07974 -108.993 -9.49028 -83.4622 -6.62648 -18.5219 -23.6743 GPRESSAVG: 81800 53.6785 -119.017 -6.91937 -104.836 -8.37123 -79.9903 0.395246 -14.0475 -25.9189 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81800 CPU: 246.35, 0.00288374/step Wall: 246.35, 0.00288374/step, 0.000320416 hours remaining, 208.968750 MB of memory in use. ENERGY: 81800 545.1905 1566.6857 1877.8744 86.4411 -240407.7774 25674.2503 90.2044 0.0000 21954.6927 -188612.4383 191.7358 -210567.1310 -188541.4900 191.1474 -6.8951 29.1350 529113.1016 6.2656 6.4628 PRESSURE: 81840 -63.0691 61.7551 -50.069 30.6246 256.555 37.0954 -66.0281 145.17 87.1521 GPRESSURE: 81840 -34.6987 31.3071 -86.2202 82.3153 326.977 -41.6249 -119.521 141.657 88.4977 PRESSAVG: 81840 -63.5297 -2.88884 -66.2028 -31.3505 59.392 -17.6895 -48.5207 79.5246 12.2186 GPRESSAVG: 81840 -64.721 6.90397 -64.7714 -27.6579 59.0597 -17.1872 -54.4176 79.8328 13.3537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81840 CPU: 246.465, 0.00288791/step Wall: 246.465, 0.00288791/step, 0.000288791 hours remaining, 208.968750 MB of memory in use. ENERGY: 81840 546.5895 1575.0271 1885.1783 68.7388 -240620.6800 25775.0084 92.1753 0.0000 22058.7660 -188619.1965 192.6447 -210677.9625 -188549.5131 191.0625 93.5459 126.9253 529222.8970 2.6936 2.5641 PRESSURE: 81880 -179.561 -101.648 -78.4018 -107.368 -20.6524 -115.263 -106.129 3.38708 -111.726 GPRESSURE: 81880 -87.5795 -147.979 -125.022 -84.1783 -26.7147 -131.419 -62.6997 -18.4691 -84.4169 PRESSAVG: 81880 -81.7461 -55.2454 14.1745 -74.4776 51.0121 -72.9948 -10.9195 48.0029 12.2927 GPRESSAVG: 81880 -83.0076 -51.7664 8.9821 -78.5781 51.3492 -75.259 -6.03052 47.1471 11.7355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81880 CPU: 246.581, 0.00289553/step Wall: 246.581, 0.00289553/step, 0.000257381 hours remaining, 208.968750 MB of memory in use. ENERGY: 81880 557.5953 1534.8255 1883.1166 76.5305 -240257.6345 25554.4679 101.9499 0.0000 21918.6893 -188630.4595 191.4214 -210549.1488 -188556.5348 191.3594 -103.9800 -66.2370 529841.1809 -6.1471 -6.6410 PRESSURE: 81920 51.9626 26.2084 121.112 29.1665 -107.942 -162.811 81.4053 -165.552 -288.794 GPRESSURE: 81920 68.8402 14.8553 107.277 73.5629 -76.6527 -233.156 94.5162 -106.474 -229.755 PRESSAVG: 81920 -8.75262 -35.1816 64.9008 -32.6653 54.5043 -60.3279 31.5313 -3.90295 -33.8647 GPRESSAVG: 81920 -9.18855 -36.273 65.1011 -25.7524 50.2579 -77.4569 30.1368 5.74071 -29.6773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81920 CPU: 246.697, 0.00289799/step Wall: 246.697, 0.00289799/step, 0.000225399 hours remaining, 208.968750 MB of memory in use. ENERGY: 81920 542.1275 1587.9770 1879.6849 83.2535 -240460.9302 25607.9502 98.2161 0.0000 22110.1097 -188551.6114 193.0931 -210661.7211 -188481.4059 191.4203 -114.9243 -79.1892 530064.4831 3.9623 3.7973 PRESSURE: 81960 71.8366 -1.37571 2.50997 20.8032 -65.8567 86.0625 9.62618 -27.6843 83.1771 GPRESSURE: 81960 127.089 -34.6018 6.15945 78.8736 -39.2975 133.425 22.9039 44.3967 112.263 PRESSAVG: 81960 76.288 46.9346 24.8153 55.5996 70.1588 130.176 2.60072 58.1285 -181.808 GPRESSAVG: 81960 82.1709 49.7352 22.2273 49.9835 66.1433 151.543 4.49701 44.1924 -184.006 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81960 CPU: 246.814, 0.00291396/step Wall: 246.814, 0.00291396/step, 0.000194264 hours remaining, 208.968750 MB of memory in use. ENERGY: 81960 553.0162 1564.8394 1885.1749 85.8368 -240635.0875 25884.2815 95.6217 0.0000 22077.3685 -188488.9486 192.8072 -210566.3171 -188423.0103 192.0527 29.7190 66.6847 529676.2298 -11.7870 -11.8971 PRESSURE: 82000 -43.6457 -64.5459 25.0451 -1.0945 102.543 33.6438 53.7133 -57.5944 -211.061 GPRESSURE: 82000 -10.66 -82.835 -17.0863 50.6701 102.685 40.4952 81.1354 -23.7447 -127.219 PRESSAVG: 82000 16.5504 -9.86669 80.0742 31.9507 35.3077 99.6364 104.447 -12.3214 -64.115 GPRESSAVG: 82000 11.0562 -14.9232 78.053 36.3189 39.0302 86.7285 110.679 -13.241 -62.2069 TIMING: 82000 CPU: 246.931, 0.00293042/step Wall: 246.931, 0.00293042/step, 0.000162801 hours remaining, 208.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82000 553.5328 1562.8818 1860.9983 92.6847 -240568.5421 25803.6784 93.5817 0.0000 22158.6612 -188442.5232 193.5171 -210601.1844 -188371.2692 192.7215 -50.7211 -11.7312 530491.7285 -4.0856 -4.0402 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 119.699 -65.1364 32.4319 -23.9257 -153.047 -100.335 85.9165 -29.9718 -33.9436 GPRESSURE: 82040 164.055 -94.1871 91.6364 -0.589964 -105.252 -208.59 35.1031 65.9768 -11.693 PRESSAVG: 82040 44.7064 -84.3915 -22.5876 -30.9563 -1.67879 -73.4141 22.7941 -77.2648 -35.4423 GPRESSAVG: 82040 44.6268 -90.0836 -24.328 -29.3329 2.16817 -69.4691 15.6221 -64.8954 -38.6208 TIMING: 82040 CPU: 247.133, 0.00505626/step Wall: 247.133, 0.00505626/step, 0.000224723 hours remaining, 208.968750 MB of memory in use. ENERGY: 82040 507.1986 1585.1367 1863.0750 87.9927 -240455.6253 25754.8967 92.7772 0.0000 22078.9738 -188485.5747 192.8212 -210564.5484 -188415.2031 192.0318 -22.4306 15.7034 530326.1790 2.5284 2.7247 PRESSURE: 82080 99.3758 71.1178 -55.588 92.2156 -122.605 -174.448 -69.3816 -27.2051 41.3171 GPRESSURE: 82080 115.943 33.9757 -95.3462 112.511 -118.178 -207.863 -73.6416 -14.926 116.762 PRESSAVG: 82080 92.9302 -19.0278 -68.2279 16.1496 -119.597 -150.484 -42.9694 -31.9189 19.3732 GPRESSAVG: 82080 96.3789 -17.1371 -56.9688 15.5328 -121.357 -141.644 -47.5673 -40.9794 17.4143 TIMING: 82080 CPU: 247.25, 0.00292095/step Wall: 247.25, 0.00292095/step, 9.73651e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 82080 533.4473 1621.5767 1886.0204 84.0977 -240351.3196 25743.5831 92.5119 0.0000 21912.2176 -188477.8650 191.3648 -210390.0825 -188405.9080 191.7531 6.0293 38.1755 530186.0748 -2.4312 -2.5212 PRESSURE: 82120 -186.817 53.8796 24.8425 12.7573 -163.951 -203.343 77.027 -16.5939 5.74804 GPRESSURE: 82120 -137.085 48.9776 9.95271 8.45385 -89.998 -250.89 108.131 37.9295 -5.16176 PRESSAVG: 82120 33.4157 -2.12483 41.0626 -18.8739 -69.9213 -190.95 57.6179 -20.4076 -5.38127 GPRESSAVG: 82120 31.7654 4.68356 43.9677 -13.7677 -65.2193 -198.86 56.5186 -17.4909 -7.8387 TIMING: 82120 CPU: 247.368, 0.00295508/step Wall: 247.368, 0.00295508/step, 6.56685e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 82120 586.4731 1558.1552 1888.4441 76.2998 -240251.3125 25630.8712 91.9500 0.0000 22011.5477 -188407.5715 192.2323 -210419.1192 -188340.9786 192.3098 -115.0067 -77.4150 530320.3378 -13.9623 -13.7642 PRESSURE: 82160 -132.701 6.73398 36.1148 8.28622 -44.4227 -74.1452 58.009 23.618 -309.529 GPRESSURE: 82160 -134.979 35.4923 -71.9006 -49.0029 -30.539 -102.878 129.205 7.46411 -212.085 PRESSAVG: 82160 -88.9706 44.6874 -44.6959 12.3068 82.2509 -150.587 -6.59588 -11.8902 -63.3334 GPRESSAVG: 82160 -89.8754 36.2728 -58.5838 6.83831 76.9352 -143.611 0.587527 -14.5828 -58.3939 TIMING: 82160 CPU: 247.483, 0.00288198/step Wall: 247.483, 0.00288197/step, 3.20219e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 82160 554.8357 1575.2678 1870.2832 78.8008 -239950.8211 25386.2451 92.9832 0.0000 21999.7892 -188392.6162 192.1296 -210392.4054 -188323.8724 192.2429 -162.2175 -125.8676 530628.5790 -23.3510 -23.7780 PRESSURE: 82200 -228.68 129.896 67.8309 189.172 -56.6555 -46.8205 22.7501 -56.4511 -101.814 GPRESSURE: 82200 -141.66 142.865 101.73 215.309 -37.8611 -36.165 78.3426 -55.4635 -94.3368 PRESSAVG: 82200 -48.0317 134.429 17.803 163.601 59.7935 -83.0389 4.85263 -40.8918 21.5124 GPRESSAVG: 82200 -52.1236 140.987 12.5709 164.253 64.7312 -88.672 6.76276 -42.5272 20.3482 TIMING: 82200 CPU: 247.599, 0.00289829/step Wall: 247.599, 0.00289829/step, 0 hours remaining, 208.968750 MB of memory in use. ENERGY: 82200 553.8931 1591.8116 1864.1341 82.0586 -240111.1237 25467.7546 100.2832 0.0000 22038.3935 -188412.7949 192.4668 -210451.1884 -188344.6127 192.0836 -129.0497 -91.2860 530447.3473 11.0914 10.9852 TCL: Setting parameter langevintemp to 196 TCL: Setting parameter langevinpistontemp to 196 TCL: Running for 600 steps PRESSURE: 82200 -226.746 129.118 68.6918 188.393 -55.0366 -47.8908 23.6108 -57.5215 -102.311 GPRESSURE: 82200 -142.078 142.87 101.658 215.314 -37.5799 -36.1685 78.2702 -55.467 -94.5402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 82200 553.8931 1591.8116 1864.1341 82.0586 -240111.1232 25467.7545 100.2832 0.0000 22037.7328 -188413.4552 192.4610 -210451.1880 -188344.8668 192.4610 -128.0311 -91.3993 530447.3473 -128.0311 -91.3993 PRESSURE: 82240 -50.0881 -40.9855 138.166 93.1694 -102.576 105.597 17.5893 51.5106 -18.6679 GPRESSURE: 82240 -18.4979 -3.90382 124.594 85.1052 -34.2185 25.7079 -10.5355 146.77 -12.7939 PRESSAVG: 82240 -28.6479 15.7102 81.1756 120.085 105.584 46.6669 -4.45712 30.0237 -102.39 GPRESSAVG: 82240 -26.1458 17.7081 86.3175 118.983 104.495 45.7756 -16.757 30.8096 -103.782 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82240 CPU: 247.722, 0.00289012/step Wall: 247.722, 0.00289013/step, 0.000449575 hours remaining, 208.968750 MB of memory in use. ENERGY: 82240 543.3847 1586.3420 1886.7624 87.9330 -240207.1720 25626.7626 97.1874 0.0000 22004.1885 -188374.6116 192.1681 -210378.8000 -188307.0353 191.9251 -57.1105 -21.8368 530221.5225 -8.4844 -8.4776 PRESSURE: 82280 -54.2966 85.2903 46.7696 166.985 -57.067 -40.4761 -56.3233 -141.793 120.461 GPRESSURE: 82280 -33.8609 158.04 134.141 176.812 -46.6973 -24.7354 -103.39 -127.902 207.515 PRESSAVG: 82280 -77.2779 31.0802 83.7885 147.826 -4.31011 116.066 -24.3118 24.8683 3.17436 GPRESSAVG: 82280 -77.2878 30.4621 94.7941 147.59 -5.34896 118.387 -14.5263 27.0818 6.36601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82280 CPU: 247.838, 0.00291053/step Wall: 247.838, 0.00291053/step, 0.00042041 hours remaining, 208.968750 MB of memory in use. ENERGY: 82280 550.7556 1615.5198 1855.8163 84.2133 -240302.4301 25767.8838 95.1996 0.0000 21967.2959 -188365.7458 191.8459 -210333.0417 -188300.3376 192.0468 3.0324 42.3189 529873.8656 -26.1379 -25.4236 PRESSURE: 82320 90.1316 28.7203 126.213 50.4409 81.9866 176.998 28.2922 118.529 -321.649 GPRESSURE: 82320 133.611 -32.9237 128.001 103.362 70.8074 138.155 15.5518 129.651 -262.249 PRESSAVG: 82320 29.4349 -11.7738 138.512 37.3571 0.511878 223.745 35.2958 137.586 41.6964 GPRESSAVG: 82320 28.0743 -13.6278 133.702 35.5697 -0.534139 220.161 29.9068 140.899 42.4929 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82320 CPU: 247.955, 0.00291721/step Wall: 247.955, 0.00291721/step, 0.000388961 hours remaining, 208.968750 MB of memory in use. ENERGY: 82320 554.5731 1597.5569 1879.2330 80.6225 -240107.7772 25510.5628 94.8700 0.0000 22015.0980 -188375.2608 192.2633 -210390.3588 -188307.2812 191.8995 -49.8435 -19.2766 530151.5185 23.8811 23.3444 PRESSURE: 82360 121.451 31.0654 78.6742 -38.4631 32.4845 12.0211 -17.2571 -70.5035 215.359 GPRESSURE: 82360 137.758 -26.8457 44.5026 -6.32154 94.3372 5.29554 0.612801 -72.3227 249.415 PRESSAVG: 82360 168.489 -6.64281 64.7316 -34.6401 -2.97957 39.4032 -24.2477 -30.3662 -116.093 GPRESSAVG: 82360 169.685 -11.4841 70.9231 -29.0575 2.19649 36.0468 -23.6607 -24.3533 -123.084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82360 CPU: 248.071, 0.00289293/step Wall: 248.071, 0.00289293/step, 0.000353581 hours remaining, 208.968750 MB of memory in use. ENERGY: 82360 544.4543 1637.9141 1886.1385 76.7549 -240439.7714 25945.4232 92.3757 0.0000 21916.5763 -188340.1344 191.4029 -210256.7107 -188274.8603 192.1568 123.0981 160.5035 529913.8079 16.4720 16.2658 PRESSURE: 82400 -46.0277 -103.568 40.7988 -196.325 72.6455 21.7008 -53.0876 -80.4602 -111.34 GPRESSURE: 82400 16.2375 -62.0945 135.681 -276.937 104.204 20.2078 -77.731 -87.2883 -109.054 PRESSAVG: 82400 46.4328 62.265 67.7187 -20.0388 17.6638 127.609 -34.2449 32.6517 -110.822 GPRESSAVG: 82400 53.4286 66.7995 64.8847 -30.3626 9.86721 140.367 -28.3881 24.7229 -109.466 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82400 CPU: 248.187, 0.00290197/step Wall: 248.187, 0.00290197/step, 0.000322442 hours remaining, 208.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82400 524.7794 1590.4603 1849.2992 81.1515 -240179.0887 25678.4778 90.8429 0.0000 22103.0853 -188260.9923 193.0317 -210364.0776 -188193.4926 191.7227 -28.2408 3.7957 530130.2189 -15.5750 -15.3900 PRESSURE: 82440 1.62623 110.578 61.1085 51.4066 -142.872 203.182 -17.5721 150.735 -447.849 GPRESSURE: 82440 -31.6745 119.8 24.5721 54.7312 -107.745 206.418 59.0401 128.579 -341.128 PRESSAVG: 82440 78.795 21.142 60.458 -67.6633 84.3046 144.89 -16.0514 57.1153 -140.119 GPRESSAVG: 82440 63.532 19.5656 52.4314 -64.4255 90.1206 141.13 -23.402 52.746 -131.068 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82440 CPU: 248.304, 0.00292763/step Wall: 248.304, 0.00292763/step, 0.000292763 hours remaining, 208.968750 MB of memory in use. ENERGY: 82440 572.2185 1616.0872 1870.9849 80.7914 -240134.9462 25586.4673 92.1813 0.0000 22062.4693 -188253.7464 192.6770 -210316.2157 -188184.3341 192.4627 -196.3650 -160.1827 530272.5084 7.6603 7.5283 PRESSURE: 82480 -83.0864 31.6532 49.3042 -10.2173 150.768 3.34584 -16.5196 11.9575 -69.3534 GPRESSURE: 82480 -9.13732 59.5613 82.8842 -47.9323 205.795 -18.5983 82.8795 3.72738 -88.0348 PRESSAVG: 82480 88.7482 40.5853 56.037 -5.30627 63.5916 42.3213 -27.2405 14.86 -151.266 GPRESSAVG: 82480 94.2501 47.5742 67.5737 -4.10332 66.5508 34.3905 -27.3781 23.6962 -157.572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82480 CPU: 248.421, 0.00292451/step Wall: 248.421, 0.00292451/step, 0.000259956 hours remaining, 208.968750 MB of memory in use. ENERGY: 82480 567.6440 1596.3572 1880.5482 79.0262 -240084.4661 25649.1503 93.8249 0.0000 22020.5707 -188197.3446 192.3111 -210217.9152 -188134.5225 193.0601 -0.5574 36.2077 530299.1601 0.3578 1.0763 PRESSURE: 82520 -132.298 150.827 -20.7094 153.192 30.5966 -64.0941 -5.92336 -14.1827 34.3138 GPRESSURE: 82520 -93.256 141.229 -13.0302 144.58 89.7385 -48.6767 4.73608 -87.1725 41.918 PRESSAVG: 82520 24.4126 89.0481 -62.6925 69.5545 27.912 -49.3941 -75.9556 -4.68643 -93.9645 GPRESSAVG: 82520 29.2805 85.869 -67.552 65.3499 22.4404 -43.4599 -71.8231 -16.7434 -93.6504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82520 CPU: 248.537, 0.00290481/step Wall: 248.537, 0.00290481/step, 0.00022593 hours remaining, 208.968750 MB of memory in use. ENERGY: 82520 559.2343 1576.8561 1877.1306 89.0813 -240086.9688 25538.0610 87.9013 0.0000 22174.5381 -188184.1662 193.6558 -210358.7043 -188114.6731 192.7264 -22.4626 12.8001 529809.0158 -13.8800 -13.9765 PRESSURE: 82560 -48.8432 -13.1448 -92.6144 46.8431 -69.0712 -3.68109 -87.0852 12.2984 0.160546 GPRESSURE: 82560 33.2076 -1.28687 -70.8038 42.2501 -49.4107 -26.3016 -76.8119 20.2573 11.2107 PRESSAVG: 82560 -7.97403 40.009 4.39351 71.8931 40.3842 -70.7659 7.39982 -53.6099 -10.9859 GPRESSAVG: 82560 -10.159 40.8893 -0.905945 73.5148 42.5393 -71.461 3.90464 -41.2689 -11.4863 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82560 CPU: 248.655, 0.00294299/step Wall: 248.655, 0.00294299/step, 0.000196199 hours remaining, 208.968750 MB of memory in use. ENERGY: 82560 546.6244 1599.2464 1894.2822 94.2957 -240008.0420 25551.2666 90.8195 0.0000 22070.6034 -188160.9039 192.7481 -210231.5073 -188094.5952 192.6589 -39.2513 -1.6642 529558.6657 7.1414 6.9647 PRESSURE: 82600 -73.237 -126.264 -35.286 -81.0097 226.795 -7.78426 -9.76323 -6.68862 120.42 GPRESSURE: 82600 -57.2746 -84.1846 -38.407 -48.3725 283.737 -63.3575 -9.99171 -6.75971 153.218 PRESSAVG: 82600 42.0189 14.1931 -89.3446 72.3898 59.1781 -76.3122 -55.6977 -62.174 -37.9773 GPRESSAVG: 82600 39.7425 14.9451 -89.8587 80.9132 61.3096 -83.5196 -49.5061 -65.6727 -37.1204 TIMING: 82600 CPU: 248.771, 0.00290982/step Wall: 248.771, 0.00290982/step, 0.000161657 hours remaining, 208.968750 MB of memory in use. ENERGY: 82600 564.3863 1599.0585 1863.0833 96.5672 -240106.0136 25674.0524 89.2593 0.0000 22049.3966 -188170.2100 192.5629 -210219.6066 -188103.0651 192.8855 91.3260 126.5600 529358.0509 21.0733 21.3105 PRESSURE: 82640 -170.894 81.4868 -260.155 101.812 -58.8217 -36.3062 -191.956 -15.5436 -345.588 GPRESSURE: 82640 -98.9291 74.9612 -262.594 136.098 -19.0665 1.80903 -163.421 -73.419 -347.838 PRESSAVG: 82640 -83.4837 -10.9635 -70.2562 29.8645 59.8624 -82.4704 -27.1319 -68.385 -98.1547 GPRESSAVG: 82640 -80.5126 -14.0917 -64.6788 23.751 59.3919 -74.2876 -27.7919 -71.8335 -100.969 TIMING: 82640 CPU: 248.887, 0.00290726/step Wall: 248.887, 0.00290726/step, 0.000129212 hours remaining, 208.968750 MB of memory in use. ENERGY: 82640 543.6968 1620.2083 1865.6608 89.6748 -239611.6993 25280.2483 93.4975 0.0000 22008.5351 -188110.1778 192.2060 -210118.7129 -188043.8325 192.3806 -191.7682 -155.2779 530081.3380 -40.5920 -40.6966 PRESSURE: 82680 179.622 148.969 -134.207 122.477 -85.3974 -96.6646 -26.9066 -60.7473 7.8272 GPRESSURE: 82680 173.562 285.822 -72.7738 77.0176 -35.3817 -108.632 -73.4533 -35.4262 74.0622 PRESSAVG: 82680 58.9076 47.8803 -151.767 37.9464 53.4033 -70.786 -53.8979 -32.3754 -19.0738 GPRESSAVG: 82680 58.3447 50.6459 -153.132 38.3663 54.5205 -74.2728 -58.0691 -29.802 -18.8126 TIMING: 82680 CPU: 249.004, 0.00292204/step Wall: 249.004, 0.00292204/step, 9.74013e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 82680 556.8224 1626.1914 1874.7010 88.4871 -240001.2217 25630.5578 93.8796 0.0000 22066.9631 -188063.6193 192.7163 -210130.5824 -187994.5757 193.0545 34.0172 70.7476 528874.4530 31.0790 31.3509 PRESSURE: 82720 -220.475 44.5427 39.4499 -14.4989 -6.54729 45.1614 72.0101 9.27784 -52.7227 GPRESSURE: 82720 -148.735 42.2946 72.8715 -7.11013 0.150837 68.9269 64.7913 -51.1982 -18.203 PRESSAVG: 82720 30.0222 128.71 -2.02846 84.2063 0.914119 30.9843 74.3867 20.5898 -80.554 GPRESSAVG: 82720 32.9348 117.981 -10.9355 92.4089 -6.56955 35.1158 81.7095 21.9184 -76.1002 TIMING: 82720 CPU: 249.121, 0.00290835/step Wall: 249.121, 0.00290835/step, 6.46301e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 82720 528.8240 1550.4313 1869.5506 79.0458 -239754.0884 25329.8937 96.5091 0.0000 22273.2359 -188026.5980 194.5177 -210299.8339 -187957.1142 193.2336 -93.2485 -55.5956 529164.6885 -16.5392 -16.5783 PRESSURE: 82760 9.55034 88.7185 55.8742 16.5683 4.73533 49.9764 24.1368 2.0944 -37.3905 GPRESSURE: 82760 13.2287 158.606 78.0301 -53.0749 58.0036 80.3476 -20.3868 -38.4767 16.0459 PRESSAVG: 82760 -0.790987 14.2422 52.1939 -50.9766 91.337 23.9256 40.7796 -8.26535 21.2974 GPRESSAVG: 82760 -2.38211 17.7098 62.536 -55.1823 98.837 18.7408 38.309 -8.70709 13.6418 TIMING: 82760 CPU: 249.237, 0.00290328/step Wall: 249.237, 0.00290328/step, 3.22587e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 82760 557.6307 1612.5230 1865.3191 82.7106 -239837.9232 25533.7464 91.3232 0.0000 22019.0013 -188075.6690 192.2974 -210094.6703 -188015.8056 193.5469 -7.7016 29.0927 529095.6803 37.2812 36.6989 PRESSURE: 82800 181.603 70.6297 -95.6434 27.9682 242.839 110.698 -109.84 13.8413 251.477 GPRESSURE: 82800 264.828 22.4126 12.7115 45.5489 219.455 133.7 -129.644 29.9114 299.778 PRESSAVG: 82800 -31.2022 47.4105 -97.1174 -3.67122 76.1383 -62.1867 -117.157 -147.474 -88.3878 GPRESSAVG: 82800 -33.016 48.374 -99.519 1.26932 74.5964 -46.0891 -121.738 -153.861 -86.8495 TIMING: 82800 CPU: 249.353, 0.00291762/step Wall: 249.353, 0.00291762/step, 0 hours remaining, 208.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82800 547.6723 1582.5617 1871.6209 86.9746 -240182.7221 25771.7805 83.7436 0.0000 22203.9549 -188034.4137 193.9127 -210238.3686 -187970.3392 193.0588 225.3064 261.3537 528539.0994 -14.4839 -15.0897 TCL: Setting parameter langevintemp to 197 TCL: Setting parameter langevinpistontemp to 197 TCL: Running for 600 steps PRESSURE: 82800 183.125 73.6177 -96.1039 30.9562 244.653 108.279 -110.3 11.4219 250.053 GPRESSURE: 82800 263.924 22.1512 12.3207 45.2873 219.775 133.558 -130.034 29.7684 299.435 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 547.6723 1582.5617 1871.6209 86.9746 -240182.7224 25771.7805 83.7436 0.0000 22203.2829 -188035.0860 193.9068 -210238.3688 -187968.6581 193.9068 225.9436 261.0448 528539.0994 225.9436 261.0448 PRESSURE: 82840 -104.322 99.646 -201.608 96.2303 -172.475 -88.7575 -162.114 -184.67 81.1664 GPRESSURE: 82840 -63.9099 111.523 -197.062 -4.02194 -133.939 32.6381 -163.719 -260.32 121.106 PRESSAVG: 82840 -0.137971 117.316 -141.514 89.9667 -86.2381 53.051 -125.884 -45.4474 224.233 GPRESSAVG: 82840 3.41856 124.732 -139.766 81.4154 -88.9931 38.1654 -121.212 -37.4388 224.657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82840 CPU: 249.477, 0.00291598/step Wall: 249.477, 0.00291598/step, 0.000453597 hours remaining, 208.968750 MB of memory in use. ENERGY: 82840 559.2730 1588.9590 1876.9334 71.0962 -240056.0903 25647.0349 90.1690 0.0000 22236.2750 -187986.3497 194.1949 -210222.6246 -187916.0278 193.3961 -65.2103 -25.5809 529113.2431 45.9523 46.3609 PRESSURE: 82880 28.1754 -4.02157 -174.111 2.34868 -398.699 -170.4 -120.274 -170.1 97.9801 GPRESSURE: 82880 75.4029 -52.7479 -205.218 43.4276 -326.048 -201.768 -78.4635 -117.133 75.5817 PRESSAVG: 82880 -19.3306 -82.3375 -87.039 -71.8724 -52.6828 -121.041 -45.4451 -170.607 15.3271 GPRESSAVG: 82880 -20.4376 -91.589 -92.2526 -64.1481 -50.9167 -124.531 -49.5909 -175.605 15.277 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82880 CPU: 249.594, 0.00292076/step Wall: 249.594, 0.00292076/step, 0.000421888 hours remaining, 208.968750 MB of memory in use. ENERGY: 82880 526.8340 1575.3338 1877.1668 88.8537 -239692.1378 25389.9487 88.3567 0.0000 22155.4689 -187990.1752 193.4892 -210145.6441 -187926.0007 193.4320 -90.8478 -58.3544 529785.6817 -18.8954 -18.6924 PRESSURE: 82920 227.498 -44.3658 -53.4061 2.81838 -61.8939 80.3778 35.7673 103.777 148.309 GPRESSURE: 82920 272.468 -78.9409 -59.3733 73.3232 -66.2708 0.387644 33.5006 115.536 214.114 PRESSAVG: 82920 94.568 48.6224 -73.9597 66.498 -164.905 -59.0875 -2.74864 -49.5972 72.0258 GPRESSAVG: 82920 90.3936 53.9254 -69.4613 59.7685 -165.27 -55.3252 -2.6317 -49.1357 75.8626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82920 CPU: 249.711, 0.00293209/step Wall: 249.711, 0.00293209/step, 0.000390945 hours remaining, 208.968750 MB of memory in use. ENERGY: 82920 551.3885 1580.8915 1896.2155 95.8087 -239925.3291 25742.6226 88.1053 0.0000 22092.8701 -187877.4268 192.9425 -209970.2969 -187808.6779 193.3814 104.6377 140.1040 529229.1467 0.5628 0.3286 PRESSURE: 82960 68.7418 82.1819 92.3212 156.659 57.4168 -35.9379 173.167 12.9781 -197.574 GPRESSURE: 82960 81.3476 90.1075 41.9744 92.8707 90.7961 -102.841 164.606 52.6331 -140.31 PRESSAVG: 82960 26.6501 -32.596 -58.7103 33.7131 -68.5704 5.16977 20.4974 59.1481 29.575 GPRESSAVG: 82960 34.2946 -30.8994 -67.0841 35.5614 -74.1001 9.36877 20.7526 56.5653 27.6009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82960 CPU: 249.828, 0.00291642/step Wall: 249.828, 0.00291642/step, 0.000356451 hours remaining, 208.968750 MB of memory in use. ENERGY: 82960 543.4171 1631.6826 1883.9602 89.9732 -239630.9177 25433.7799 95.8851 0.0000 22078.1886 -187874.0309 192.8143 -209952.2195 -187808.6281 192.9166 -23.8052 10.6111 529850.2466 -4.1151 -4.0682 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: 83000 -54.4915 66.9922 -15.908 124.285 -113.263 103.968 97.9934 126.134 -110.883 GPRESSURE: 83000 -63.1055 97.4994 -37.2843 128.548 -70.5281 43.4695 84.5508 132.581 -30.2218 PRESSAVG: 83000 97.7289 38.3056 -41.9633 103.431 -100.176 -7.22261 65.9559 33.9016 14.568 GPRESSAVG: 83000 95.4224 41.2817 -29.0989 106.809 -95.0263 -11.2048 56.96 32.2625 11.6842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83000 CPU: 249.96, 0.00331086/step Wall: 249.96, 0.00331086/step, 0.000367873 hours remaining, 208.968750 MB of memory in use. ENERGY: 83000 525.6497 1619.3506 1875.1238 90.2384 -239595.6220 25396.2857 89.7978 0.0000 22096.8544 -187902.3216 192.9773 -209999.1760 -187836.4948 193.3205 -92.8794 -54.6185 529864.6404 4.0404 4.0268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 PRESSURE: 83040 -55.7829 107.051 -102.862 130.688 -190.929 -8.37344 -15.2272 -57.6408 251.976 GPRESSURE: 83040 -66.0823 71.5612 -235.609 201.679 -106.449 11.3388 49.3583 -64.9334 282.367 PRESSAVG: 83040 77.5072 46.1008 -71.3375 96.9962 -75.0644 16.2883 29.1635 -7.72858 101.173 GPRESSAVG: 83040 68.9645 46.7746 -75.9912 91.384 -73.6319 19.6876 42.5862 -5.80834 108.462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83040 CPU: 250.077, 0.00292351/step Wall: 250.077, 0.00292351/step, 0.000292351 hours remaining, 208.968750 MB of memory in use. ENERGY: 83040 545.8773 1610.5656 1876.8406 81.5965 -239682.5317 25443.4295 93.9650 0.0000 22134.7468 -187895.5104 193.3082 -210030.2572 -187828.1641 193.0767 1.7544 36.6121 529006.0589 34.5386 34.5983 PRESSURE: 83080 -40.8564 -35.0045 -71.8487 -26.4069 23.945 118.805 -53.4808 -9.23073 -63.5349 GPRESSURE: 83080 13.7535 -34.9123 -15.8467 -13.4184 14.4951 127.853 -81.4347 -35.8503 0.176492 PRESSAVG: 83080 -32.5159 0.617496 -48.1326 9.67122 -49.5434 90.9319 17.0768 6.87456 24.9491 GPRESSAVG: 83080 -27.0935 2.78862 -46.2376 7.57712 -44.8344 91.2071 13.2115 2.92326 14.4964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83080 CPU: 250.192, 0.00286742/step Wall: 250.192, 0.00286743/step, 0.000254882 hours remaining, 208.968750 MB of memory in use. ENERGY: 83080 528.0733 1571.1103 1882.2519 87.5439 -239514.7777 25332.5170 88.1278 0.0000 22173.6114 -187851.5422 193.6477 -210025.1535 -187778.9073 193.0226 -26.8154 9.4750 528992.4465 -19.0367 -19.1438 PRESSURE: 83120 8.19849 73.3463 -152.238 65.3231 -162.649 348.622 -137.97 169.436 -173.006 GPRESSURE: 83120 45.2648 104.632 -113.025 57.6327 -129.949 431.426 -112.89 166.462 -128.558 PRESSAVG: 83120 52.6957 38.9719 -97.3255 41.5584 68.3657 141.749 -95.7221 -5.58337 -112.724 GPRESSAVG: 83120 52.1916 32.7376 -101.146 46.2664 64.8305 141.208 -99.0637 -3.2691 -109.228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83120 CPU: 250.308, 0.00289483/step Wall: 250.308, 0.00289483/step, 0.000225154 hours remaining, 208.968750 MB of memory in use. ENERGY: 83120 534.4268 1577.4945 1868.3695 85.1118 -239363.4682 25188.4340 91.4196 0.0000 22152.3780 -187865.8341 193.4622 -210018.2121 -187796.1874 193.2607 -109.1524 -71.0810 529385.5566 2.7791 2.5981 PRESSURE: 83160 21.5284 41.4275 -81.0656 -2.2619 113.547 245.984 -108.895 64.984 -297.581 GPRESSURE: 83160 33.0835 -6.98657 -41.8674 7.59883 120.093 157.655 -124.553 126.119 -206.29 PRESSAVG: 83160 47.297 21.2553 -89.9958 -5.43099 76.7981 243.246 -99.5233 36.6559 -55.3621 GPRESSAVG: 83160 45.2465 14.153 -90.1454 -6.53494 74.4701 245.145 -99.5164 32.5909 -49.8271 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83160 CPU: 250.425, 0.00292697/step Wall: 250.425, 0.00292697/step, 0.000195131 hours remaining, 208.968750 MB of memory in use. ENERGY: 83160 519.2427 1604.6447 1868.0650 89.1803 -239557.1168 25403.7004 95.3464 0.0000 22162.7212 -187814.2162 193.5526 -209976.9374 -187747.5804 193.9490 -54.1685 -17.7045 529295.9106 22.9110 23.2965 PRESSURE: 83200 170.871 -11.307 -31.0174 -62.6787 115.6 -47.7789 0.614215 -120.924 156.345 GPRESSURE: 83200 223.146 1.40651 49.0357 4.54063 131.596 -90.6723 -54.8512 -97.449 198.659 PRESSAVG: 83200 3.59405 39.1545 -8.76698 -15.7711 91.1436 96.2739 -12.9634 -40.885 -79.5818 GPRESSAVG: 83200 5.94533 44.8333 -5.62611 -19.883 91.2596 91.2381 -17.5214 -35.318 -82.3428 TIMING: 83200 CPU: 250.541, 0.00290739/step Wall: 250.541, 0.00290739/step, 0.000161522 hours remaining, 208.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 83200 536.3836 1555.9548 1879.3741 78.7845 -239779.1062 25683.6709 98.9751 0.0000 22097.3233 -187848.6398 192.9814 -209945.9631 -187779.1081 193.6621 147.6053 184.4671 528238.9296 5.0520 4.9540 PRESSURE: 83240 142.207 208.285 25.1022 146.174 27.3059 103.838 41.2516 196.634 -220.331 GPRESSURE: 83240 184.135 159.284 94.0981 146.169 54.3083 8.96732 -37.9018 243.094 -175.157 PRESSAVG: 83240 50.2703 78.1234 33.9333 29.2497 47.1611 42.4626 58.7107 49.9164 -164.146 GPRESSAVG: 83240 49.4576 77.4401 33.7334 36.5316 46.1712 40.9808 65.3734 54.4835 -163.618 TIMING: 83240 CPU: 250.658, 0.00293726/step Wall: 250.658, 0.00293726/step, 0.000130545 hours remaining, 208.968750 MB of memory in use. ENERGY: 83240 541.1563 1607.1485 1871.9342 81.6482 -239538.4206 25379.9879 98.6367 0.0000 22152.4909 -187805.4178 193.4632 -209957.9087 -187739.0953 193.1987 -16.9391 21.0954 528942.1876 -22.2381 -22.6631 PRESSURE: 83280 -256.62 85.4227 -41.84 -14.6797 65.1625 28.462 11.3564 222.334 67.9631 GPRESSURE: 83280 -180.012 58.0827 -90.7722 -106.867 149.196 -8.70428 0.268792 240.275 20.3344 PRESSAVG: 83280 88.9196 146.442 33.6862 55.5615 -34.6486 -19.0358 60.2596 130.485 16.0262 GPRESSAVG: 83280 88.7314 149.843 29.9144 51.1451 -32.6815 -20.9452 54.9416 136.237 15.4851 TIMING: 83280 CPU: 250.774, 0.00288123/step Wall: 250.774, 0.00288123/step, 9.60411e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 83280 564.7623 1584.7314 1865.6666 96.9785 -239557.4526 25398.1567 93.6440 0.0000 22129.0444 -187824.4686 193.2584 -209953.5130 -187754.7003 193.3861 -41.1649 -3.4937 528562.4834 23.4324 23.8450 PRESSURE: 83320 35.1802 73.9477 38.6543 -22.5103 38.8348 -163.315 119.914 -65.1416 22.5906 GPRESSURE: 83320 68.7419 133.091 32.0234 19.4413 80.5108 -193.614 85.9564 -54.4594 69.5707 PRESSAVG: 83320 -52.091 53.2811 -87.602 -40.4627 -12.191 1.19862 -7.58081 165.736 18.1177 GPRESSAVG: 83320 -50.2421 58.1143 -85.8153 -37.6941 -12.1891 0.557565 -8.10991 155.431 16.6924 TIMING: 83320 CPU: 250.89, 0.00290955/step Wall: 250.89, 0.00290955/step, 6.46566e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 83320 572.0510 1584.0255 1884.6425 85.3585 -239559.3506 25567.7836 85.9326 0.0000 22034.3033 -187745.2537 192.4311 -209779.5570 -187680.5103 193.0147 32.2019 72.9411 528302.2677 -15.3881 -15.2463 PRESSURE: 83360 112.495 230.399 -248.243 125.965 -167.093 105.713 -176.799 98.9879 59.7689 GPRESSURE: 83360 183.247 127.104 -292.483 200.364 -129.885 95.8188 -132.386 111.791 57.0244 PRESSAVG: 83360 52.153 180.467 -46.4318 83.2763 9.91811 -3.73354 24.2786 30.6873 -22.2965 GPRESSAVG: 83360 57.6224 172.785 -43.7811 82.4689 6.49401 10.0552 32.5335 29.8125 -24.7724 TIMING: 83360 CPU: 251.006, 0.00290041/step Wall: 251.006, 0.00290041/step, 3.22268e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 83360 541.1464 1591.1182 1875.4359 86.2116 -239537.9970 25438.6832 95.2601 0.0000 22168.5855 -187741.5561 193.6038 -209910.1416 -187671.0877 193.5875 1.7237 36.7957 528717.3018 13.2582 13.1147 PRESSURE: 83400 141.423 93.2178 -146.759 30.4785 -20.498 162.712 -122.316 124.535 104.368 GPRESSURE: 83400 185.93 94.8935 -160.747 35.7428 28.5861 85.1694 -223.089 125.852 120.806 PRESSAVG: 83400 72.7428 51.5395 -159.419 -32.521 -122.25 124.832 -127.892 90.8897 6.49547 GPRESSAVG: 83400 69.4572 52.8579 -157.436 -32.8014 -119.88 117.095 -133.57 90.2671 7.79453 TIMING: 83400 CPU: 251.122, 0.0029021/step Wall: 251.122, 0.0029021/step, 0 hours remaining, 208.968750 MB of memory in use. ENERGY: 83400 609.0244 1606.2855 1873.9808 85.5888 -239911.4532 25652.2085 92.3410 0.0000 22286.2735 -187705.7508 194.6316 -209992.0242 -187642.0909 194.0096 75.0980 111.7741 528167.9281 -14.3371 -14.2095 TCL: Setting parameter langevintemp to 198 TCL: Setting parameter langevinpistontemp to 198 TCL: Running for 600 steps PRESSURE: 83400 138.121 93.1787 -147.072 30.4396 -22.5886 161.471 -122.629 123.295 104.02 GPRESSURE: 83400 185.24 95.0621 -160.528 35.9115 28.2907 85.3438 -222.87 126.027 120.909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 83400 609.0244 1606.2855 1873.9808 85.5888 -239911.4532 25652.2087 92.3410 0.0000 22285.6141 -187706.4100 194.6258 -209992.0241 -187641.4447 194.6258 73.1843 111.4800 528167.9281 73.1843 111.4800 PRESSURE: 83440 -71.0733 85.6116 -77.1619 59.3065 -110.819 78.3357 2.54513 84.9494 -284.422 GPRESSURE: 83440 -78.2108 56.9764 -96.1644 58.5269 -63.9892 100.85 -1.18437 63.7211 -222.597 PRESSAVG: 83440 22.1043 151.292 -129.156 103.304 80.0774 6.85176 -79.333 1.17304 5.23999 GPRESSAVG: 83440 18.0334 156.438 -137.103 99.7746 79.4939 6.67066 -71.5644 -1.22498 8.18944 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83440 CPU: 251.246, 0.00293786/step Wall: 251.246, 0.00293786/step, 0.000457 hours remaining, 208.968750 MB of memory in use. ENERGY: 83440 571.1487 1634.0713 1890.2293 79.8588 -239200.6177 25161.9629 96.9048 0.0000 22115.9514 -187650.4904 193.1441 -209766.4418 -187581.6465 193.7091 -155.4382 -121.5991 528866.7871 35.8072 35.2389 PRESSURE: 83480 -188.494 144.949 -176.114 183.337 -39.7374 -112.363 -68.0099 -109.995 -172.232 GPRESSURE: 83480 -146.721 47.169 -155.233 234.766 -64.5365 -131.54 -102.079 -135.95 -70.2903 PRESSAVG: 83480 30.8272 146.706 -61.542 158.76 103.395 -29.6187 35.4087 -27.7806 -87.6299 GPRESSAVG: 83480 30.2679 148.291 -63.3534 166.696 102.824 -25.7831 30.7691 -22.0747 -87.4957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83480 CPU: 251.363, 0.00290795/step Wall: 251.363, 0.00290795/step, 0.000420037 hours remaining, 208.968750 MB of memory in use. ENERGY: 83480 554.0369 1581.9175 1872.7641 88.5263 -239052.8617 25089.8414 95.6746 0.0000 22152.2070 -187617.8940 193.4607 -209770.1009 -187549.2599 193.6967 -133.4876 -93.8493 528842.7642 15.5308 15.1988 PRESSURE: 83520 85.8999 17.6744 -16.6505 66.1723 179.924 119.741 51.38 95.8101 -183.825 GPRESSURE: 83520 104.544 0.788878 -47.9519 91.8721 257.667 115.835 59.6419 65.8939 -172.021 PRESSAVG: 83520 -6.5424 -34.5908 -160.096 9.29559 68.0031 18.5804 -69.9418 6.70635 -137.988 GPRESSAVG: 83520 -6.00329 -36.4093 -160.617 12.7614 70.4982 16.0773 -68.1237 5.25529 -140.784 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83520 CPU: 251.479, 0.00290703/step Wall: 251.479, 0.00290703/step, 0.000387604 hours remaining, 208.968750 MB of memory in use. ENERGY: 83520 569.4158 1592.4953 1888.0889 86.8758 -239372.4156 25470.9753 101.5698 0.0000 22010.9004 -187652.0945 192.2267 -209662.9949 -187586.7219 193.5991 27.3330 63.3965 528247.8570 -25.5091 -25.4297 PRESSURE: 83560 -44.5598 -34.6251 -79.7682 -22.8074 -132.541 -71.0025 -113.839 -69.0959 -515.491 GPRESSURE: 83560 -88.2354 4.65146 -112.892 -56.1517 -77.2461 -5.80008 -55.7959 -96.9459 -407.084 PRESSAVG: 83560 80.4854 -48.3558 -61.9759 -12.9374 84.3632 16.6816 -43.8747 -18.2875 -205.894 GPRESSAVG: 83560 76.6716 -53.5903 -51.7604 -21.668 81.287 12.6962 -51.2643 -15.563 -198.943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83560 CPU: 251.595, 0.00289142/step Wall: 251.595, 0.00289142/step, 0.000353396 hours remaining, 208.968750 MB of memory in use. ENERGY: 83560 572.9201 1586.5123 1897.4067 76.5585 -239207.8540 25127.9641 97.2441 0.0000 22209.2497 -187639.9984 193.9589 -209849.2481 -187567.1418 193.7602 -230.8639 -190.8553 528695.3796 -13.6816 -13.6614 PRESSURE: 83600 -100.787 146.556 91.8363 145.227 57.2086 146.589 -5.93738 189.045 -321.274 GPRESSURE: 83600 -66.9374 238.29 86.9912 148.417 69.2168 138.206 -2.21043 151.342 -271.69 PRESSAVG: 83600 76.9843 151.766 72.8549 153.931 149.772 60.5987 9.26275 98.7827 -131.633 GPRESSAVG: 83600 79.3721 150.935 63.5889 156.258 154.345 62.5174 15.7559 90.3531 -138.449 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83600 CPU: 251.709, 0.00285814/step Wall: 251.709, 0.00285814/step, 0.000317571 hours remaining, 208.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 83600 583.7851 1605.4787 1877.8516 83.6517 -239503.8900 25406.1749 96.1051 0.0000 22187.0321 -187663.8108 193.7649 -209850.8429 -187593.0994 194.6758 -121.6175 -89.8036 529242.6931 31.7079 31.7559 PRESSURE: 83640 -25.2663 38.7285 173.779 35.4106 -177.462 7.80514 -8.83241 54.1598 182.097 GPRESSURE: 83640 -2.38872 22.7616 188.748 67.568 -142.071 28.6828 21.906 46.283 231.317 PRESSAVG: 83640 128.523 97.4107 113.859 93.2111 -84.8578 58.1235 -50.1768 111.019 -62.6893 GPRESSAVG: 83640 132.871 95.8706 119.841 92.8557 -87.7121 57.6882 -52.2414 120.324 -64.5137 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83640 CPU: 251.826, 0.00291875/step Wall: 251.826, 0.00291875/step, 0.000291875 hours remaining, 208.968750 MB of memory in use. ENERGY: 83640 568.9065 1586.9424 1896.3500 84.8589 -239477.2371 25419.0067 94.2096 0.0000 22165.1542 -187661.8089 193.5738 -209826.9631 -187599.6504 193.8688 -6.8771 28.9521 528881.0990 -6.3413 -6.4516 PRESSURE: 83680 -168.913 38.2851 66.4783 13.9643 141.105 -11.9964 -39.0303 -100.888 -228.272 GPRESSURE: 83680 -106.431 67.741 29.4876 30.309 140.25 -37.7682 -11.3397 -106.559 -191.769 PRESSAVG: 83680 20.0734 82.6668 129.61 58.3439 -55.6733 15.6001 -19.9445 -7.63986 26.3048 GPRESSAVG: 83680 19.2147 80.1387 132.469 59.8649 -55.3321 15.2263 -12.2017 -10.8136 26.3749 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83680 CPU: 251.94, 0.00286087/step Wall: 251.94, 0.00286087/step, 0.0002543 hours remaining, 208.968750 MB of memory in use. ENERGY: 83680 545.4640 1584.9124 1887.5057 91.2169 -239379.6540 25364.7275 94.2763 0.0000 22157.0869 -187654.4643 193.5034 -209811.5512 -187585.9949 193.6623 -85.3599 -52.6500 529429.9369 -3.0984 -3.2475 PRESSURE: 83720 123.918 172.716 17.6266 152.03 164.175 142.212 18.4015 64.1066 73.5809 GPRESSURE: 83720 163.342 132.753 38.1022 172.971 178.277 215.771 24.2829 -40.2794 121.766 PRESSAVG: 83720 -90.2101 173.378 60.5607 156.473 95.5255 157.64 16.4408 82.9 -12.6669 GPRESSAVG: 83720 -89.7018 171.714 59.1056 152.721 92.1371 160.82 17.1429 75.0003 -9.58979 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83720 CPU: 252.056, 0.002883/step Wall: 252.056, 0.00288299/step, 0.000224233 hours remaining, 208.968750 MB of memory in use. ENERGY: 83720 538.2787 1592.0783 1896.5176 84.3143 -239723.3829 25594.0890 96.5279 0.0000 22222.3544 -187699.2227 194.0733 -209921.5771 -187631.0459 193.7841 120.5579 154.4618 528778.4493 -2.4505 -2.3848 PRESSURE: 83760 -291.447 99.8019 -65.7876 99.1695 55.4356 90.7864 11.9136 60.478 -72.4324 GPRESSURE: 83760 -208.652 55.0687 -202.249 130.336 98.4742 75.7267 11.2 75.0264 -93.1039 PRESSAVG: 83760 -41.8605 86.0823 28.0041 72.7917 21.1016 35.7369 70.6791 -17.9593 81.2234 GPRESSAVG: 83760 -45.9456 85.555 19.088 79.1108 26.1134 36.7403 68.3496 -14.2171 79.0344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83760 CPU: 252.17, 0.00285711/step Wall: 252.17, 0.00285711/step, 0.000190474 hours remaining, 208.968750 MB of memory in use. ENERGY: 83760 554.7039 1619.0025 1876.0264 95.3157 -239290.3716 25290.9198 93.3363 0.0000 22127.4449 -187633.6221 193.2445 -209761.0670 -187559.1891 193.4758 -102.8146 -67.7606 529214.6701 20.1548 19.7341 PRESSURE: 83800 170.799 2.12939 -30.1947 37.8479 68.301 -121.341 31.3345 -52.0997 -352.502 GPRESSURE: 83800 212.408 44.3635 -8.85031 -3.15094 69.399 -70.4216 -14.2211 -79.7205 -287.524 PRESSAVG: 83800 152.507 36.5826 -33.42 58.784 -8.97418 -37.8207 40.0949 -29.7532 -22.3952 GPRESSAVG: 83800 153.284 36.044 -32.7472 55.2485 -5.757 -44.4316 41.732 -31.3027 -26.0642 TIMING: 83800 CPU: 252.286, 0.00289987/step Wall: 252.286, 0.00289987/step, 0.000161104 hours remaining, 208.968750 MB of memory in use. ENERGY: 83800 567.2138 1550.6591 1850.5614 92.4352 -239480.2550 25398.7068 94.7178 0.0000 22280.3757 -187645.5854 194.5801 -209925.9611 -187572.8417 193.5100 -37.8009 -1.9059 529306.8539 40.3792 40.4875 PRESSURE: 83840 -344.084 -60.3022 74.088 -35.0078 -153.143 -298.079 123.681 -141.803 -395.526 GPRESSURE: 83840 -223.086 -159.926 64.7545 -0.0506796 -125.666 -392.487 145.376 -131.083 -428.121 PRESSAVG: 83840 24.4442 -6.44582 -55.9243 25.2937 25.8698 -162.008 -3.20926 -34.3555 -143.049 GPRESSAVG: 83840 26.2948 4.96073 -46.3159 21.7715 20.0791 -160.834 -11.1521 -30.0977 -139.13 TIMING: 83840 CPU: 252.402, 0.00291155/step Wall: 252.402, 0.00291155/step, 0.000129402 hours remaining, 208.968750 MB of memory in use. ENERGY: 83840 564.2883 1605.4608 1895.5075 79.6705 -239211.5319 25147.3582 95.4518 0.0000 22246.3692 -187577.4257 194.2831 -209823.7949 -187512.4325 194.1085 -297.5844 -258.9574 529767.6852 -30.9117 -30.9187 PRESSURE: 83880 60.7204 104.318 118.437 117.39 39.9496 -82.4981 68.5415 -29.0172 143.724 GPRESSURE: 83880 54.1258 75.984 136.291 183.541 48.9706 -140.248 26.7797 33.1814 242.321 PRESSAVG: 83880 62.6648 34.2549 -48.0016 54.263 116.667 -150.375 -32.3524 -41.4274 -21.1536 GPRESSAVG: 83880 62.75 31.9345 -46.2078 56.0087 119.424 -155.641 -33.1325 -41.4156 -23.9446 TIMING: 83880 CPU: 252.518, 0.0029029/step Wall: 252.518, 0.0029029/step, 9.67635e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 83880 559.9306 1625.3928 1872.9357 86.2543 -239670.9399 25648.5282 95.8578 0.0000 22222.6439 -187559.3967 194.0759 -209782.0406 -187493.3936 194.2468 81.4648 115.1393 528439.6604 52.7261 52.7432 PRESSURE: 83920 26.3657 -18.3577 -8.02443 -46.2961 -66.753 -112.468 -122.334 -58.5835 -85.8069 GPRESSURE: 83920 39.2753 -28.8363 -7.2459 -12.7007 6.19489 -174.512 -67.0555 -30.4838 -66.1074 PRESSAVG: 83920 89.7009 59.4902 109.25 54.7143 21.8123 -53.7927 26.1432 -1.8385 -127.529 GPRESSAVG: 83920 88.3511 60.3299 107.053 52.5883 18.5093 -49.0853 31.0784 -1.93555 -123.15 TIMING: 83920 CPU: 252.634, 0.00288247/step Wall: 252.634, 0.00288247/step, 6.40548e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 83920 554.7471 1573.2755 1878.4690 83.4051 -239318.3811 25368.6782 94.7702 0.0000 22230.7829 -187534.2531 194.1470 -209765.0360 -187461.2417 194.0624 -42.0647 -6.8791 529148.4236 -5.3386 -5.4298 PRESSURE: 83960 86.5815 53.8299 87.9458 18.7276 -79.8512 56.1195 14.0869 39.6064 189.956 GPRESSURE: 83960 91.2653 0.759694 184.219 121.685 10.4917 126.771 -18.5203 -61.7464 215.858 PRESSAVG: 83960 23.2866 51.3646 75.8501 16.0451 27.1297 -72.4068 -21.885 -35.8346 -43.1039 GPRESSAVG: 83960 29.3887 57.6451 76.4896 12.6939 26.6647 -72.3318 -26.8288 -34.4924 -48.1437 TIMING: 83960 CPU: 252.749, 0.00288792/step Wall: 252.749, 0.00288792/step, 3.2088e-05 hours remaining, 208.968750 MB of memory in use. ENERGY: 83960 587.6586 1637.6095 1878.2800 80.8693 -239420.2864 25473.4855 91.8772 0.0000 22225.1310 -187445.3753 194.0976 -209670.5063 -187379.9384 194.2564 65.5621 105.8716 528513.6370 2.4375 2.6366 PRESSURE: 84000 -42.7727 39.27 -114.86 39.2562 -208.358 92.6328 -34.7149 1.83152 2.30711 GPRESSURE: 84000 4.36839 7.14746 -165.378 123.296 -182.269 42.2003 23.7465 -15.7905 40.7272 PRESSAVG: 84000 15.1075 2.58601 48.3484 -10.5837 -43.9961 179.01 45.2924 112.095 -6.70934 GPRESSAVG: 84000 13.9683 -1.07027 41.8136 -5.18754 -46.8811 175.229 47.064 110.857 -3.56392 TIMING: 84000 CPU: 252.868, 0.00295768/step Wall: 252.868, 0.00295768/step, 0 hours remaining, 208.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84000 569.0914 1629.7188 1864.1811 76.4275 -239085.0693 25122.3042 89.5084 0.0000 22358.8025 -187375.0354 195.2650 -209733.8379 -187307.7676 194.7612 -82.9412 -45.7245 528871.6224 -11.8660 -12.1589 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 -44.1036 38.718 -114.899 38.7042 -208.278 95.6552 -34.7534 4.85407 0.468923 GPRESSURE: 84000 4.73256 7.32427 -164.739 123.473 -182.457 42.205 24.3853 -15.7856 40.2421 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 569.0914 1629.7188 1864.1811 76.4275 -239085.0687 25122.3041 89.5084 0.0000 22358.1203 -187375.7170 195.2590 -209733.8373 -187308.1178 195.2590 -83.9710 -45.8274 528871.6224 -83.9710 -45.8274 PRESSURE: 84040 43.5148 0.469245 -81.8417 -24.0699 -126.289 162.239 27.8893 62.729 190.911 GPRESSURE: 84040 92.2147 55.1392 -82.1188 -54.9304 -72.2044 230.242 48.1049 54.0292 214.999 PRESSAVG: 84040 -1.44322 120.904 -105.858 106.459 -107.327 79.9705 -1.57029 -33.6845 181.31 GPRESSAVG: 84040 -0.6925 116.353 -105.113 111.41 -104.682 75.2699 -0.401174 -34.8115 177.233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84040 CPU: 253.01, 0.00292231/step Wall: 253.01, 0.00292231/step, 0.000454582 hours remaining, 208.968750 MB of memory in use. ENERGY: 84040 559.1297 1610.4126 1869.4632 87.5345 -239197.0378 25295.6496 98.5862 0.0000 22286.8485 -187389.4135 194.6366 -209676.2619 -187322.3143 194.5457 36.0457 78.3364 528327.1848 24.1800 23.9531 PRESSURE: 84080 -65.2707 31.336 -7.87341 -3.51892 106.886 191.787 -9.82632 135.963 -74.3174 GPRESSURE: 84080 -18.7081 53.1462 56.3634 30.6359 125.009 231.872 -58.821 95.5381 -28.1499 PRESSAVG: 84080 62.7481 -10.2435 10.3899 -39.6548 -88.8747 130.859 76.5532 53.0243 29.9464 GPRESSAVG: 84080 64.2439 -6.75015 23.6257 -50.8295 -91.3677 133.852 70.5359 61.2143 32.5376 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84080 CPU: 253.127, 0.00291362/step Wall: 253.127, 0.00291362/step, 0.000420857 hours remaining, 208.968750 MB of memory in use. ENERGY: 84080 563.7250 1645.3243 1883.1935 74.8642 -239209.6087 25340.8889 94.2967 0.0000 22311.9506 -187295.3655 194.8558 -209607.3162 -187227.8929 195.2889 -10.9007 26.0504 528481.7073 1.2733 1.8046 PRESSURE: 84120 -276.827 -22.4668 98.9866 -31.1014 -338.48 -42.1109 47.0591 -17.8998 -157.336 GPRESSURE: 84120 -179.387 5.41028 145.276 -0.624578 -320.053 -19.6287 71.8706 26.5528 -154.816 PRESSAVG: 84120 -36.7574 97.8528 80.8696 69.0539 45.053 93.0404 53.1722 78.0062 55.806 GPRESSAVG: 84120 -42.4944 104.988 69.5174 64.9005 47.0536 101.441 56.1115 71.8683 59.2886 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84120 CPU: 253.244, 0.00291331/step Wall: 253.244, 0.00291331/step, 0.000388442 hours remaining, 208.968750 MB of memory in use. ENERGY: 84120 564.9474 1613.6990 1895.3961 96.5332 -238739.1940 24946.2376 94.3529 0.0000 22276.6563 -187251.3716 194.5476 -209528.0279 -187186.6956 195.0098 -257.5478 -218.0853 528482.4271 21.3672 21.2826 LDB: ============= START OF LOAD BALANCING ============== 257.028 LDB: ============== END OF LOAD BALANCING =============== 257.028 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 257.029 PRESSURE: 84160 -27.8104 -104.649 -10.0804 -96.3109 154.458 -95.3713 -86.7879 -66.2414 -120.12 GPRESSURE: 84160 -21.1853 -171.769 36.5816 -76.0842 205.011 -100.562 -88.9868 -98.0303 -63.134 PRESSAVG: 84160 -35.3357 -97.9883 60.0694 -100.547 56.7372 -107.448 -9.5262 -65.8022 -82.5016 GPRESSAVG: 84160 -29.6723 -99.6202 62.4829 -100.429 50.3137 -114.854 -12.4098 -60.6347 -83.2264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84160 CPU: 253.361, 0.0029413/step Wall: 253.361, 0.0029413/step, 0.000359493 hours remaining, 208.640625 MB of memory in use. ENERGY: 84160 569.6650 1624.3676 1879.9376 84.6767 -238936.5066 25214.8934 92.9979 0.0000 22258.8003 -187211.1680 194.3916 -209469.9682 -187137.0273 194.7302 2.1761 40.2307 528295.4044 -20.3667 -20.8617 PRESSURE: 84200 -256.745 -13.1244 -24.9571 32.0113 -33.0752 45.9518 -34.5158 -0.993028 -9.74433 GPRESSURE: 84200 -247.53 -73.1398 4.40831 1.28721 36.4659 4.91354 -21.6094 -3.74607 25.6303 PRESSAVG: 84200 -107.95 47.0851 0.171229 76.8029 64.6974 -18.441 -43.8878 -34.5057 46.3037 GPRESSAVG: 84200 -106.611 37.4605 -4.5826 85.0092 64.6614 -19.9056 -36.6566 -37.2694 43.3904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84200 CPU: 253.479, 0.00293819/step Wall: 253.479, 0.00293819/step, 0.000326466 hours remaining, 208.640625 MB of memory in use. ENERGY: 84200 575.9498 1600.3102 1880.1297 75.8241 -238700.0432 25033.5928 89.6440 0.0000 22288.5196 -187156.0729 194.6512 -209444.5925 -187091.3675 194.8881 -99.8550 -61.8113 528295.0132 1.0171 0.4802 PRESSURE: 84240 180.024 -12.8197 22.9359 58.6856 207.677 102.281 17.345 119.048 -90.855 GPRESSURE: 84240 147.751 17.1472 2.73456 87.1824 284.036 180.098 4.03448 107.666 -15.8214 PRESSAVG: 84240 8.7759 -44.0543 -5.07936 7.69837 107.978 73.5406 -13.0841 52.91 -64.3801 GPRESSAVG: 84240 3.39406 -35.007 -5.95246 2.17071 114.593 78.5943 -7.52749 49.3913 -65.2741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84240 CPU: 253.596, 0.0029278/step Wall: 253.596, 0.0029278/step, 0.00029278 hours remaining, 208.640625 MB of memory in use. ENERGY: 84240 551.9751 1657.4280 1877.6884 80.1441 -239268.2244 25409.1949 92.5925 0.0000 22460.5431 -187138.6584 196.1535 -209599.2014 -187068.2424 195.6061 98.9486 138.6552 527618.3037 17.4579 17.5709 LDB: ============= START OF LOAD BALANCING ============== 257.323 LDB: Largest compute 4820 load 0.027839 is 24.2% of average load 0.115004 LDB: Average compute 0.001695 is 1.5% of average load 0.115004 LDB: TIME 257.325 LOAD: AVG 0.115004 MAX 0.164226 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.641 MB LDB: TIME 257.325 LOAD: AVG 0.115004 MAX 0.164226 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: TIME 257.325 LOAD: AVG 0.115004 MAX 0.164226 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: ============== END OF LOAD BALANCING =============== 257.327 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 257.332 PRESSURE: 84280 -126.722 -102.697 73.5754 26.5655 -65.7531 -27.3011 56.6175 3.28472 -170.614 GPRESSURE: 84280 -88.6991 -90.5548 46.1719 56.784 -45.7214 26.4304 58.6677 14.3834 -124.178 PRESSAVG: 84280 -106.019 -56.7901 26.6932 51.7865 70.2771 67.3297 27.9173 95.372 -0.569846 GPRESSAVG: 84280 -104.262 -63.6739 34.7514 66.6283 65.3393 64.3463 21.1381 95.9159 1.05312 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84280 CPU: 253.721, 0.00314038/step Wall: 253.721, 0.00314038/step, 0.000279145 hours remaining, 208.382812 MB of memory in use. ENERGY: 84280 556.2841 1615.3106 1876.1320 93.1509 -238756.2722 24966.1151 98.1246 0.0000 22444.4591 -187106.6957 196.0130 -209551.1548 -187037.3213 195.4036 -121.0298 -86.1996 528343.1800 -12.1040 -12.6231 PRESSURE: 84320 163.775 -62.5444 89.2115 26.9092 22.9551 14.8874 83.5547 -9.93594 228.667 GPRESSURE: 84320 222.299 10.0349 51.1606 8.50672 41.7982 118.349 45.1953 -23.3135 256.317 PRESSAVG: 84320 17.9525 -68.3467 -40.8816 41.6847 51.8593 7.80496 -59.8369 22.0116 28.4237 GPRESSAVG: 84320 13.4091 -70.5319 -40.9371 34.4478 52.7715 10.9792 -64.4094 22.3827 32.2114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84320 CPU: 253.838, 0.00291472/step Wall: 253.838, 0.00291472/step, 0.0002267 hours remaining, 208.382812 MB of memory in use. ENERGY: 84320 556.7924 1591.3977 1879.5901 81.1041 -239266.2290 25478.4142 89.1670 0.0000 22460.5066 -187129.2571 196.1532 -209589.7637 -187060.3446 195.6011 138.4659 173.4713 527400.7662 32.7452 32.7973 PRESSURE: 84360 183.815 -55.1601 -52.899 1.7842 35.131 -21.6772 -48.3625 -45.2993 -185.511 GPRESSURE: 84360 226.013 -115.69 -11.6486 -21.5998 53.1807 -43.4971 -56.9012 11.4911 -135.295 PRESSAVG: 84360 1.27574 -69.0314 -62.4684 6.05994 -56.6732 26.8561 -75.6421 -0.0889522 -2.69899 GPRESSAVG: 84360 0.375357 -72.0136 -64.5624 5.42559 -49.7069 28.6303 -71.3005 -1.14875 -8.84252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84360 CPU: 253.954, 0.00290206/step Wall: 253.954, 0.00290206/step, 0.000193471 hours remaining, 208.382812 MB of memory in use. ENERGY: 84360 562.7984 1638.6653 1882.0928 87.0758 -239034.6024 25399.6363 88.7853 0.0000 22309.6632 -187065.8853 194.8358 -209375.5486 -187000.5024 195.4081 11.1449 47.9664 527796.6045 -19.3655 -19.3913 PRESSURE: 84400 132.672 -214.188 -8.50141 -173.468 52.4141 88.9095 99.8201 30.7983 -23.7816 GPRESSURE: 84400 162.81 -210.955 101.68 -99.9251 78.838 51.0995 32.8297 85.6796 25.1019 PRESSAVG: 84400 94.3507 1.7692 38.3061 44.2151 -7.21784 142.252 100.747 96.9497 -14.4534 GPRESSAVG: 84400 95.1667 15.81 36.9091 39.805 -12.007 136.032 96.7187 95.882 -9.57595 TIMING: 84400 CPU: 254.07, 0.00290224/step Wall: 254.07, 0.00290224/step, 0.000161236 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84400 565.9163 1596.4657 1894.2106 97.9934 -239092.4555 25409.9440 92.5880 0.0000 22370.2837 -187065.0539 195.3653 -209435.3376 -186997.5439 195.1991 53.7682 88.9166 527660.4966 24.2265 24.5279 PRESSURE: 84440 10.5595 116.003 -25.5809 146.055 129.795 24.6372 140.99 73.283 -91.1874 GPRESSURE: 84440 16.131 96.8221 -78.2911 151.575 159.53 -39.1877 139.869 28.4663 -17.5934 PRESSAVG: 84440 68.9993 -60.5095 -92.6531 -21.5185 29.2725 34.1837 52.1656 22.121 -45.1753 GPRESSAVG: 84440 71.8462 -64.5086 -90.3845 -16.8024 26.9548 35.0245 54.769 19.8777 -46.2352 TIMING: 84440 CPU: 254.186, 0.00288594/step Wall: 254.186, 0.00288594/step, 0.000128264 hours remaining, 208.382812 MB of memory in use. ENERGY: 84440 538.0209 1575.0365 1889.6842 74.3689 -238861.6213 25289.4627 89.4442 0.0000 22327.4437 -187078.1602 194.9911 -209405.6039 -187010.1346 195.5233 16.3890 52.6891 527912.8090 17.6988 17.5220 PRESSURE: 84480 -221.939 -45.4359 -50.1794 -65.1732 -264.434 -44.6441 13.8065 71.1741 30.9637 GPRESSURE: 84480 -156.883 -157.774 -52.0739 -6.90513 -252.274 -94.1171 -6.69922 108.662 66.9469 PRESSAVG: 84480 50.5011 17.8725 -86.7514 20.4531 -31.4013 -23.4791 35.2319 69.496 -46.5396 GPRESSAVG: 84480 48.3248 19.3648 -95.703 12.8726 -33.0177 -31.2136 42.295 73.4115 -40.7451 TIMING: 84480 CPU: 254.301, 0.00288397/step Wall: 254.301, 0.00288397/step, 9.61324e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 84480 588.7564 1566.0115 1888.5241 86.4443 -238633.0825 25048.8630 89.9793 0.0000 22319.4623 -187045.0414 194.9214 -209364.5037 -186974.7426 195.2815 -151.8029 -114.0699 528065.1259 -9.1466 -8.4793 PRESSURE: 84520 -148.198 134.192 128.939 124.019 -20.6701 -33.9104 128.708 76.3038 -144.578 GPRESSURE: 84520 -160.115 123.558 98.7582 64.0595 2.66605 -18.7855 193.371 64.0325 -37.2419 PRESSAVG: 84520 -25.1429 -37.314 -35.042 -54.9128 -31.3691 -147.456 -10.9288 -45.0248 50.1921 GPRESSAVG: 84520 -23.7422 -41.1167 -29.0715 -47.675 -27.606 -134.737 -16.7054 -52.0782 45.2834 TIMING: 84520 CPU: 254.416, 0.00287851/step Wall: 254.416, 0.00287851/step, 6.39668e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 84520 526.9017 1635.3348 1885.1156 78.0755 -238599.0564 24972.4873 87.1342 0.0000 22436.6847 -186977.3226 195.9451 -209414.0073 -186907.5861 195.1319 -104.4821 -64.8969 528806.0593 -2.1066 -2.0216 PRESSURE: 84560 115.884 104.771 -26.7761 76.7027 218.424 41.2479 -15.3096 142.173 142.569 GPRESSURE: 84560 176.298 97.5809 -117.093 88.0029 195.125 54.4201 65.6583 172.82 222.617 PRESSAVG: 84560 -86.8861 86.0487 99.2022 58.557 22.8396 20.8541 102.801 139.093 64.1998 GPRESSAVG: 84560 -88.2066 89.4346 107.547 47.3439 25.5569 12.0458 93.7889 145.123 63.2354 TIMING: 84560 CPU: 254.531, 0.00286797/step Wall: 254.531, 0.00286797/step, 3.18663e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 84560 523.4356 1610.5239 1872.7167 82.7880 -238917.2710 25398.8801 94.9127 0.0000 22362.6706 -186971.3433 195.2988 -209334.0140 -186902.4426 195.3173 158.9589 198.0134 528184.2457 0.0511 0.1952 PRESSURE: 84600 -299.833 94.7385 -32.4561 112.455 -222.826 116.351 5.54566 160.221 -244.853 GPRESSURE: 84600 -294.589 55.5606 10.7419 126.782 -182.166 139.259 2.84026 157.749 -179.49 PRESSAVG: 84600 -18.5052 63.4072 46.5256 59.1659 7.86752 64.3408 85.2425 140.932 -3.91628 GPRESSAVG: 84600 -17.9411 63.2961 34.9082 63.1396 3.78705 65.8066 100.72 144.474 -1.60483 TIMING: 84600 CPU: 254.646, 0.00288076/step Wall: 254.646, 0.00288076/step, 0 hours remaining, 208.382812 MB of memory in use. ENERGY: 84600 577.6805 1616.8915 1875.4003 82.3474 -238301.8095 24829.4256 94.1152 0.0000 22293.8893 -186932.0597 194.6981 -209225.9490 -186861.2711 195.5855 -255.8372 -218.7483 529500.6487 -4.8513 -5.2530 TCL: Setting parameter langevintemp to 200 TCL: Setting parameter langevinpistontemp to 200 TCL: Running for 600 steps PRESSURE: 84600 -298.904 97.073 -30.7389 114.79 -220.703 116.728 7.26323 160.598 -246.517 GPRESSURE: 84600 -293.803 55.6568 10.3858 126.878 -181.84 138.784 2.48449 157.274 -179.771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 84600 577.6805 1616.8915 1875.4003 82.3474 -238301.8094 24829.4256 94.1152 0.0000 22293.2165 -186932.7323 194.6922 -209225.9488 -186865.3236 194.6922 -255.3748 -218.4716 529500.6487 -255.3748 -218.4716 PRESSURE: 84640 -263.972 -2.6774 41.5375 71.0788 -59.2683 104.328 30.8264 59.8011 171.525 GPRESSURE: 84640 -180.673 -13.2988 72.8683 60.8328 -40.346 190.604 58.4612 37.7008 188.163 PRESSAVG: 84640 -132.335 55.5155 -6.25205 102.077 22.0939 85.9976 8.2568 93.5338 105.641 GPRESSAVG: 84640 -126.921 57.4489 6.92018 94.8571 22.8585 91.3905 -8.7999 90.381 99.561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84640 CPU: 254.771, 0.00294511/step Wall: 254.771, 0.00294511/step, 0.000458129 hours remaining, 208.382812 MB of memory in use. ENERGY: 84640 571.5239 1615.9938 1898.0488 90.7735 -238510.6892 25009.8075 84.8940 0.0000 22382.2393 -186857.4083 195.4697 -209239.6476 -186794.4093 194.9450 -50.5717 -10.9522 528683.0428 -1.5331 -1.5007 PRESSURE: 84680 307.424 26.6328 -137.32 93.0946 -12.6975 61.4038 -134.21 -43.8314 128.515 GPRESSURE: 84680 350.835 38.5358 -68.8204 40.0451 -4.43974 80.4823 -124.052 4.05592 193.796 PRESSAVG: 84680 15.7229 -52.1443 41.3458 29.1202 -52.7639 117.343 32.742 30.7503 57.6241 GPRESSAVG: 84680 10.4092 -53.8034 38.3165 36.5915 -55.0594 116.667 41.6993 37.1981 64.3157 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84680 CPU: 254.888, 0.00292608/step Wall: 254.888, 0.00292608/step, 0.000422656 hours remaining, 208.382812 MB of memory in use. ENERGY: 84680 543.2534 1565.3515 1875.0165 88.5042 -238552.5032 25125.2903 89.4159 0.0000 22483.5102 -186782.1612 196.3541 -209265.6714 -186714.7142 195.6343 141.0806 180.0637 528337.4865 6.8610 6.5552 PRESSURE: 84720 49.6267 -93.8057 18.8588 -33.1203 -85.2054 2.97449 18.4825 -129.536 180.163 GPRESSURE: 84720 108.071 -50.2837 4.80666 -58.5296 -38.5233 -55.9776 -20.0834 -113.519 190.763 PRESSAVG: 84720 73.9494 -25.4978 80.503 34.1998 -217.561 27.7261 84.3895 -92.8832 146.837 GPRESSAVG: 84720 71.0842 -32.8292 72.9749 39.6321 -215.075 24.4252 90.3978 -99.8052 147.95 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84720 CPU: 255.005, 0.00293438/step Wall: 255.005, 0.00293438/step, 0.000391251 hours remaining, 208.382812 MB of memory in use. ENERGY: 84720 549.4361 1605.5962 1872.1103 82.7532 -238396.6732 24974.6870 95.9642 0.0000 22437.8863 -186778.2399 195.9556 -209216.1263 -186707.1492 195.6594 48.1949 86.7701 529134.0924 1.0751 1.3195 PRESSURE: 84760 -15.9439 -15.9127 28.1238 7.84456 -162.6 198.25 23.1445 129.062 46.4885 GPRESSURE: 84760 -0.220799 57.3598 -72.2145 -28.1186 -117.425 234.629 22.0388 84.7148 93.033 PRESSAVG: 84760 22.9894 -62.4059 45.9063 -22.7981 -65.9843 71.7587 33.7092 -36.8411 45.2769 GPRESSAVG: 84760 25.2315 -65.1338 43.2449 -27.1142 -64.5681 68.7039 29.4778 -42.0324 40.6046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84760 CPU: 255.121, 0.00289916/step Wall: 255.121, 0.00289916/step, 0.000354342 hours remaining, 208.382812 MB of memory in use. ENERGY: 84760 540.5971 1633.8033 1900.8699 84.2672 -238512.6219 25051.5050 88.0625 0.0000 22399.9761 -186813.5409 195.6246 -209213.5170 -186745.6726 195.9212 -44.0184 -8.2044 528648.1335 0.7607 0.4227 PRESSURE: 84800 -77.427 78.8369 -64.297 64.8884 -196.892 -41.6307 -55.8688 -24.5807 65.3332 GPRESSURE: 84800 -31.946 130.264 -71.0359 69.5591 -108.489 -52.9258 -67.362 -77.2501 44.7547 PRESSAVG: 84800 44.7279 -1.89799 -24.9794 -7.44269 -48.2547 33.0851 -11.7771 0.45172 -64.1368 GPRESSAVG: 84800 46.7209 1.33093 -26.1921 -2.32767 -54.8982 40.8554 -6.42879 3.64919 -59.0365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84800 CPU: 255.238, 0.00291986/step Wall: 255.238, 0.00291985/step, 0.000324428 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84800 543.4193 1580.7288 1882.3745 94.4378 -238415.5133 24962.1212 84.9294 0.0000 22500.5238 -186766.9786 196.5027 -209267.5024 -186697.4059 195.9853 -69.6620 -31.8935 528941.7175 -22.5545 -22.4046 PRESSURE: 84840 30.1661 112.79 30.7586 68.6272 165.973 67.452 -20.1392 198.162 4.29831 GPRESSURE: 84840 102.931 103.487 65.3127 7.72463 167.241 74.9149 -68.1432 256.649 56.4202 PRESSAVG: 84840 -26.3363 36.7957 40.5346 10.414 79.999 8.43824 18.366 100.333 -135.015 GPRESSAVG: 84840 -23.8639 28.6621 42.5372 9.26965 84.7621 2.0914 15.208 103.673 -142.483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84840 CPU: 255.353, 0.00287205/step Wall: 255.353, 0.00287205/step, 0.000287205 hours remaining, 208.382812 MB of memory in use. ENERGY: 84840 570.6580 1585.9619 1888.4041 93.9714 -238656.0190 25281.5082 92.2883 0.0000 22385.8002 -186757.4270 195.5008 -209143.2272 -186688.0326 195.9631 66.8126 108.8641 528256.0675 -27.1175 -27.1948 PRESSURE: 84880 132.521 28.3206 93.1633 -17.926 -263.615 96.0263 19.5952 264.292 -390.351 GPRESSURE: 84880 170.173 17.6528 77.595 40.2316 -193.092 112.204 38.2191 230.803 -392.02 PRESSAVG: 84880 209.202 -34.4972 108.919 -81.7226 -55.282 -17.3591 35.6692 132.239 -84.431 GPRESSAVG: 84880 203.881 -23.7881 114.467 -82.0006 -53.3834 -16.2075 33.5242 129.84 -80.7932 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84880 CPU: 255.47, 0.00292988/step Wall: 255.47, 0.00292988/step, 0.000260434 hours remaining, 208.382812 MB of memory in use. ENERGY: 84880 567.2297 1581.8984 1899.8218 84.5782 -238307.9774 24920.4019 87.0968 0.0000 22402.4194 -186764.5311 195.6459 -209166.9504 -186697.3401 195.9545 -173.8150 -138.3128 529316.3095 23.1630 23.2347 PRESSURE: 84920 -349.465 -63.0886 21.9417 -107.75 -43.0342 85.0882 28.1511 189.655 -277.279 GPRESSURE: 84920 -246.637 -87.8198 31.3494 -192.61 -38.7324 98.3047 87.7907 203.878 -272.919 PRESSAVG: 84920 -88.0552 -30.364 69.9675 -74.65 -48.6743 4.6438 29.9553 146.151 1.76541 GPRESSAVG: 84920 -85.807 -33.9578 65.7058 -75.6311 -46.6758 5.00118 34.3907 152.838 -2.53893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84920 CPU: 255.586, 0.00288944/step Wall: 255.586, 0.00288944/step, 0.000224734 hours remaining, 208.382812 MB of memory in use. ENERGY: 84920 561.0978 1589.1844 1893.4120 84.6342 -238408.6998 25000.4150 90.5706 0.0000 22484.0920 -186705.2938 196.3592 -209189.3858 -186637.8849 196.1751 -223.2596 -186.0959 529378.8482 -44.9880 -45.0072 PRESSURE: 84960 -98.8726 49.9404 62.9962 3.73017 -210.278 148.241 143.903 126.899 -116.196 GPRESSURE: 84960 -54.543 73.2096 74.0551 21.2573 -182.688 237.511 190.805 109.724 -90.7576 PRESSAVG: 84960 106.858 56.6064 46.0397 1.11774 86.7921 119.995 98.195 162.674 29.4829 GPRESSAVG: 84960 104.514 47.2211 50.3076 7.43627 84.8556 118.906 97.4451 153.045 32.9655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84960 CPU: 255.702, 0.00291371/step Wall: 255.702, 0.00291371/step, 0.000194247 hours remaining, 208.382812 MB of memory in use. ENERGY: 84960 556.6533 1611.7129 1896.8111 102.0341 -238212.4274 24937.5989 95.2143 0.0000 22300.8124 -186711.5904 194.7585 -209012.4028 -186644.1638 196.0077 -141.7821 -109.3295 529441.4194 74.3776 74.1118 PRESSURE: 85000 213.088 -93.9748 -106.677 -133.277 -253.633 124.522 -107.776 -5.76061 176.183 GPRESSURE: 85000 236.17 -127.058 -107.415 -94.1509 -175.549 112.072 -24.9737 17.1255 196.963 PRESSAVG: 85000 -81.6493 -2.65708 11.8408 -51.3621 -74.2435 144.624 67.3025 68.6841 30.4654 GPRESSAVG: 85000 -80.5087 8.72711 9.95619 -53.9458 -71.7653 146.105 66.721 75.3131 27.0734 TIMING: 85000 CPU: 255.819, 0.00292143/step Wall: 255.819, 0.00292143/step, 0.000162302 hours remaining, 208.382812 MB of memory in use. ENERGY: 85000 573.2253 1603.6416 1900.6417 83.7981 -238721.0951 25325.5830 93.9133 0.0000 22481.7538 -186658.5383 196.3387 -209140.2921 -186593.7767 196.1680 45.2129 85.8614 528094.0307 -41.8092 -41.7335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES PRESSURE: 85040 -8.93798 26.181 -112.655 47.1934 -89.2204 -37.0287 -126.49 -153.86 -168.053 GPRESSURE: 85040 56.1676 -27.0916 -203.177 88.5416 -77.7416 4.40428 -75.0756 -155.405 -148.009 PRESSAVG: 85040 127.58 -21.5403 -8.32545 -17.8706 -113.949 154.535 -28.2406 22.0659 79.5496 GPRESSAVG: 85040 129.075 -16.3357 -10.1406 -19.4286 -119.425 144.656 -30.9545 23.4506 82.4477 TIMING: 85040 CPU: 256.008, 0.00471527/step Wall: 256.008, 0.00471526/step, 0.000209567 hours remaining, 208.382812 MB of memory in use. ENERGY: 85040 537.9011 1626.6837 1871.5144 91.6673 -238218.0910 24840.4231 89.2509 0.0000 22533.8324 -186626.8181 196.7936 -209160.6505 -186556.9637 196.5438 -88.7372 -56.5278 528268.3700 31.0599 30.6991 PRESSURE: 85080 135.431 -136.11 -19.5459 -50.4478 -66.1853 140.807 -18.7809 72.0574 29.0443 GPRESSURE: 85080 150.598 -82.0261 11.8097 -50.9399 -10.5538 145.523 -52.9777 80.3435 73.1154 PRESSAVG: 85080 44.076 -50.988 -61.0917 -0.910214 -66.992 92.4719 -81.7075 -4.24991 -13.3973 GPRESSAVG: 85080 40.9686 -53.4786 -59.4053 -5.02494 -64.468 101.117 -83.4793 -9.02212 -11.6589 TIMING: 85080 CPU: 256.122, 0.00285952/step Wall: 256.122, 0.00285952/step, 9.53174e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 85080 579.9448 1587.8512 1855.8239 83.9848 -238330.3692 25121.0793 93.1016 0.0000 22427.3697 -186581.2138 195.8638 -209008.5835 -186517.6092 196.4050 32.7632 71.0531 528123.5492 -12.1044 -11.7194 PRESSURE: 85120 -252.151 -201.28 56.1098 -55.9095 -121.767 107.061 120.482 166.661 -74.6498 GPRESSURE: 85120 -175.932 -177.094 -12.6379 -34.3271 -93.516 98.6485 185.637 175.023 -73.0015 PRESSAVG: 85120 36.8213 -151.087 42.006 -29.4318 -56.5881 57.8635 80.3915 60.6862 -46.9974 GPRESSAVG: 85120 38.7743 -152.136 40.5727 -26.7804 -61.1532 67.0467 82.8932 58.5071 -44.997 TIMING: 85120 CPU: 256.238, 0.00291305/step Wall: 256.238, 0.00291305/step, 6.47344e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 85120 569.8413 1597.0648 1892.5229 81.9956 -238185.4688 24985.8062 97.7141 0.0000 22397.3469 -186563.1770 195.6016 -208960.5239 -186493.4251 196.1610 -149.5225 -114.1497 529287.5708 -22.2547 -22.4587 PRESSURE: 85160 259.57 -182.451 8.25288 -20.5313 -15.2466 -268.106 -40.397 -155.512 15.1565 GPRESSURE: 85160 304.199 -65.6218 -16.9035 -133.966 55.2391 -236.256 -30.0091 -109.364 7.3542 PRESSAVG: 85160 62.9838 -158.152 53.6617 2.72287 -39.9412 -133.683 66.5979 -41.6401 -2.70579 GPRESSAVG: 85160 63.2593 -165.776 52.6561 6.0288 -41.874 -139.431 63.8915 -39.7293 -2.51684 TIMING: 85160 CPU: 256.356, 0.00292929/step Wall: 256.356, 0.00292929/step, 3.25476e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 85160 554.7263 1597.3615 1882.0199 87.8843 -238854.7241 25471.8026 93.9149 0.0000 22579.2103 -186587.8042 197.1899 -209167.0146 -186517.7886 196.7138 86.4933 122.2641 528446.0274 6.7790 6.2895 PRESSURE: 85200 -57.8329 -242.248 280.462 -111.757 120.201 -163.11 200.716 8.45575 -240.045 GPRESSURE: 85200 -22.3319 -200.965 402.717 -126.598 187.41 -154.191 163.711 77.8433 -235.557 PRESSAVG: 85200 2.53723 -181.635 75.0098 -28.7552 103.573 -141.032 7.24326 15.4665 -88.6144 GPRESSAVG: 85200 -0.0767621 -170.708 73.4254 -30.2792 109.128 -149.465 15.1017 20.4576 -92.2183 TIMING: 85200 CPU: 256.472, 0.00290216/step Wall: 256.472, 0.00290216/step, 0 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85200 542.2825 1561.1061 1892.9642 79.3696 -238316.1448 25072.6959 90.8266 0.0000 22571.3292 -186505.5709 197.1210 -209076.9000 -186434.9270 196.4870 -59.2257 -23.4929 529074.2753 5.8319 5.6110 TCL: Setting parameter langevintemp to 201 TCL: Setting parameter langevinpistontemp to 201 TCL: Running for 600 steps PRESSURE: 85200 -59.7329 -245.988 280.8 -115.497 118.641 -162.941 201.053 8.62449 -242.329 GPRESSURE: 85200 -22.0324 -200.843 403.361 -126.477 187.205 -154.873 164.354 77.1614 -235.349 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 542.2825 1561.1061 1892.9642 79.3696 -238316.1447 25072.6958 90.8266 0.0000 22570.6516 -186506.2483 197.1151 -209076.8999 -186437.8648 197.1151 -61.1402 -23.3921 529074.2753 -61.1402 -23.3921 PRESSURE: 85240 35.5722 12.2447 129.169 55.1539 115.048 -45.5153 93.004 33.203 -276.592 GPRESSURE: 85240 89.3764 54.8619 175.965 18.9575 185.122 -62.4533 27.9025 -18.5886 -287.419 PRESSAVG: 85240 53.0756 -105.661 156.282 -23.3992 23.768 -79.8724 106.378 31.4489 -81.0931 GPRESSAVG: 85240 54.9763 -103.879 161.635 -29.6863 22.9163 -76.3781 104.96 30.0496 -83.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85240 CPU: 256.595, 0.00290233/step Wall: 256.595, 0.00290233/step, 0.000451474 hours remaining, 208.382812 MB of memory in use. ENERGY: 85240 554.8053 1596.4490 1872.1880 82.2105 -238274.9988 25060.3026 87.1334 0.0000 22519.1053 -186502.8047 196.6649 -209021.9100 -186428.2078 197.0134 -41.9908 -4.3069 528764.5530 -1.4165 -1.8391 PRESSURE: 85280 62.6682 -84.6655 360.789 -124.067 61.5855 -1.08384 228.204 43.0431 37.443 GPRESSURE: 85280 128.652 -82.6878 285.895 -80.1495 109.061 33.6899 213.95 -9.60874 35.6717 PRESSAVG: 85280 -128.816 -39.7379 106.233 -39.8856 95.9552 -7.99148 24.0263 52.8556 28.2976 GPRESSAVG: 85280 -129.791 -39.9765 100.391 -39.9345 94.7232 -6.09918 21.784 47.8366 30.5728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85280 CPU: 256.711, 0.0029062/step Wall: 256.711, 0.0029062/step, 0.000419784 hours remaining, 208.382812 MB of memory in use. ENERGY: 85280 529.3230 1573.8656 1876.2491 90.7433 -238292.6156 25098.9681 93.3608 0.0000 22551.5725 -186478.5332 196.9485 -209030.1057 -186413.4416 196.4550 53.8989 91.1282 529034.3662 -1.5209 -1.4985 PRESSURE: 85320 -44.8387 205.08 17.2043 135.541 50.0133 -101.359 -141.038 -50.1362 -399.073 GPRESSURE: 85320 2.53078 212.96 70.1581 122.509 96.7131 -152.653 -116.076 58.5141 -376.018 PRESSAVG: 85320 37.3989 -8.4481 144.009 -72.5748 112.848 -11.755 -6.80602 41.3713 2.96304 GPRESSAVG: 85320 37.7928 -19.2493 140.172 -64.8343 113.715 -12.287 -2.23929 44.5068 1.00883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85320 CPU: 256.827, 0.00290932/step Wall: 256.827, 0.00290932/step, 0.000387909 hours remaining, 208.382812 MB of memory in use. ENERGY: 85320 539.7625 1564.4927 1903.4329 82.8625 -237970.4004 24896.8808 96.3976 0.0000 22453.9119 -186432.6595 196.0956 -208886.5714 -186365.7623 196.6278 -131.2994 -92.2580 529130.8610 51.0699 50.8390 PRESSURE: 85360 -126.556 -167.519 54.1218 -123.629 -264.84 17.5347 -4.5554 31.7539 -337.388 GPRESSURE: 85360 -84.7285 -199.629 118.843 -58.5368 -212.093 -43.5466 -55.4174 24.8024 -324.193 PRESSAVG: 85360 56.7141 50.7507 137.64 36.1257 -34.7664 -19.1238 30.6762 12.6016 -141.323 GPRESSAVG: 85360 55.7737 57.2782 141.484 34.9526 -38.8595 -20.4895 26.6081 6.12512 -137.178 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85360 CPU: 256.943, 0.00290366/step Wall: 256.943, 0.00290366/step, 0.000354892 hours remaining, 208.382812 MB of memory in use. ENERGY: 85360 587.4734 1617.4000 1882.9943 86.6436 -238038.5889 24780.6474 93.7648 0.0000 22542.3251 -186447.3402 196.8677 -208989.6653 -186377.1363 196.6696 -242.9284 -207.0047 529390.5242 -39.7918 -40.0880 PRESSURE: 85400 -124.364 -213.372 65.7059 -121.126 -99.8487 -96.9047 18.485 -61.3868 31.9061 GPRESSURE: 85400 -153.592 -152.956 80.6783 -92.3112 4.77805 -146.447 -27.49 -14.7512 67.3692 PRESSAVG: 85400 -59.4386 -73.3518 46.6097 -0.860299 18.2896 -7.62524 0.494424 21.9571 6.28879 GPRESSAVG: 85400 -59.4964 -76.8968 48.2398 -2.26277 20.6954 -5.1281 0.789866 16.3617 5.33633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85400 CPU: 257.059, 0.00288782/step Wall: 257.059, 0.00288782/step, 0.000320869 hours remaining, 208.382812 MB of memory in use. ENERGY: 85400 545.0690 1557.2516 1887.5888 85.8099 -238271.8057 25035.2295 98.4204 0.0000 22686.1380 -186376.2986 198.1237 -209062.4366 -186311.2767 197.0653 -64.1021 -27.1484 528816.5646 -11.6201 -11.1549 PRESSURE: 85440 -49.9586 -126.342 -173.503 -17.485 4.75976 -47.7311 -167.585 -27.0889 -27.5979 GPRESSURE: 85440 -8.39423 -100.806 -208.119 -112.279 33.9545 -99.6991 -128.623 4.05522 13.1497 PRESSAVG: 85440 -67.4444 -87.0033 -7.71398 19.1092 -13.1107 -28.6697 -30.6464 -4.73607 32.7326 GPRESSAVG: 85440 -71.8591 -85.338 -12.7037 16.4655 -9.1889 -38.1386 -27.7328 9.89601 33.2077 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85440 CPU: 257.175, 0.00291023/step Wall: 257.175, 0.00291023/step, 0.000291023 hours remaining, 208.382812 MB of memory in use. ENERGY: 85440 564.9315 1546.4441 1886.5401 84.4811 -238149.6702 25026.4413 96.6287 0.0000 22576.4011 -186367.8023 197.1653 -208944.2034 -186295.6908 197.0602 -24.2656 12.9033 528470.1753 -15.9409 -15.9468 PRESSURE: 85480 -38.3501 -23.6167 74.6601 24.9829 16.3275 125.502 83.2779 100.535 -85.0656 GPRESSURE: 85480 -41.5441 42.2259 106.098 38.6327 136.499 178.286 110.28 40.5363 -88.6517 PRESSAVG: 85480 112.717 -100.589 -77.5394 -30.2767 9.06649 -87.3482 -69.5064 -82.2347 -142.908 GPRESSAVG: 85480 113.852 -105.249 -74.455 -31.1842 6.21778 -75.1745 -64.4799 -92.2282 -142.358 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85480 CPU: 257.294, 0.00296131/step Wall: 257.294, 0.00296131/step, 0.000263227 hours remaining, 208.382812 MB of memory in use. ENERGY: 85480 577.7979 1624.8695 1865.5676 89.5561 -238210.8844 25021.8280 97.2597 0.0000 22542.0496 -186391.9560 196.8653 -208934.0056 -186326.1266 197.0045 -35.6961 2.1012 528970.7257 -7.0414 -7.4292 PRESSURE: 85520 -290.455 69.8172 -29.7133 79.1837 -84.9939 -7.57793 13.4972 43.5705 45.9561 GPRESSURE: 85520 -208.907 104.976 40.8963 85.4618 -53.5041 81.5927 9.91632 12.9026 48.2415 PRESSAVG: 85520 23.6755 126.924 -73.817 153.527 32.682 47.404 -45.8462 57.7597 -73.7054 GPRESSAVG: 85520 27.6171 138.615 -62.9278 152.341 30.7781 38.8198 -53.6072 67.7165 -75.1354 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85520 CPU: 257.41, 0.00290739/step Wall: 257.41, 0.00290739/step, 0.00022613 hours remaining, 208.382812 MB of memory in use. ENERGY: 85520 568.7254 1607.2935 1868.3354 81.6037 -238131.8404 24927.4761 93.9793 0.0000 22616.9697 -186367.4573 197.5196 -208984.4270 -186290.2125 197.7070 -109.8309 -71.3898 528788.5462 -5.7826 -5.5800 PRESSURE: 85560 104.025 22.3584 163.214 37.4452 -194.024 100.365 138.039 183.111 -94.5657 GPRESSURE: 85560 111.682 48.01 127.109 52.7657 -139.532 52.8052 190.149 174.152 -54.7631 PRESSAVG: 85560 5.13316 75.0416 122.219 84.0061 -2.30639 24.9215 140.689 87.4071 55.2281 GPRESSAVG: 85560 1.49255 61.5419 110.39 84.7375 5.68493 26.5678 141.337 85.1827 49.2803 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85560 CPU: 257.526, 0.00290413/step Wall: 257.526, 0.00290413/step, 0.000193608 hours remaining, 208.382812 MB of memory in use. ENERGY: 85560 545.7432 1609.5717 1876.4447 81.0441 -238000.7409 24809.9537 91.7038 0.0000 22675.1570 -186311.1228 198.0278 -208986.2798 -186238.3327 197.0645 -61.5216 -27.5379 528870.3436 19.3516 18.8193 PRESSURE: 85600 -118.17 101.871 2.6561 127.764 -265.037 -133.671 -80.2137 -26.9388 -215.508 GPRESSURE: 85600 -26.0744 88.3529 -35.7857 131.668 -281.494 -131.504 -96.2929 -16.9481 -169.445 PRESSAVG: 85600 132.318 25.1553 63.6274 47.8929 -181.43 -28.2164 -8.46861 61.3685 -62.4127 GPRESSAVG: 85600 135.764 37.5926 74.4774 47.8289 -187.54 -22.9127 -15.519 57.5953 -59.0233 TIMING: 85600 CPU: 257.642, 0.00288847/step Wall: 257.642, 0.00288847/step, 0.000160471 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85600 548.0185 1625.9768 1884.6519 95.1972 -237624.8581 24506.0756 91.8096 0.0000 22641.8051 -186231.3234 197.7365 -208873.1285 -186161.8157 197.1608 -199.5716 -159.0044 529423.1689 -37.1746 -36.9331 PRESSURE: 85640 354.367 -177.378 216.76 -167.733 209.798 -48.5281 143.425 64.1 200.307 GPRESSURE: 85640 358.664 -160.479 178.434 -175.474 269.582 -77.9808 106.314 87.6211 242.979 PRESSAVG: 85640 7.70198 10.1668 111.079 19.4352 96.6518 -43.9555 30.9928 76.9293 18.0905 GPRESSAVG: 85640 3.54603 5.54136 101.449 11.8286 99.9035 -50.9083 37.5381 73.5981 17.9092 TIMING: 85640 CPU: 257.758, 0.00290897/step Wall: 257.758, 0.00290897/step, 0.000129287 hours remaining, 208.382812 MB of memory in use. ENERGY: 85640 544.7887 1633.9890 1879.4674 81.5587 -238292.3354 25285.1637 95.2612 0.0000 22505.5612 -186266.5455 196.5467 -208772.1066 -186193.8584 197.4943 254.8239 290.4086 528384.8281 40.8148 40.4529 PRESSURE: 85680 247.389 60.7387 -107.769 101.859 116.114 72.136 -169.345 111.371 173.691 GPRESSURE: 85680 302.091 81.093 -95.8976 105.217 127.797 26.2358 -155.967 154.738 228.001 PRESSAVG: 85680 102.503 -39.3028 85.7474 -6.10166 38.3732 -19.8063 25.9917 43.4304 -126.399 GPRESSAVG: 85680 104.193 -36.4559 89.4074 3.76818 38.1966 -22.3214 23.8412 57.4792 -126.829 TIMING: 85680 CPU: 257.875, 0.00293355/step Wall: 257.875, 0.00293355/step, 9.77849e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 85680 543.4048 1589.3125 1872.5358 79.9576 -238500.6443 25322.5936 86.9754 0.0000 22682.6863 -186323.1783 198.0935 -209005.8646 -186250.5796 197.7160 179.0647 219.2963 529027.1600 4.8258 5.1868 PRESSURE: 85720 -252.417 66.9343 -84.6855 64.8638 261.762 -278.024 -59.0443 -177.075 -134.527 GPRESSURE: 85720 -172.578 133.648 -115.229 118.041 267.587 -291.147 -33.0501 -192.831 -116.836 PRESSAVG: 85720 95.5179 -30.8504 -79.9838 -3.15125 102.46 -132.888 -98.7483 -65.1948 -127.372 GPRESSAVG: 85720 95.7622 -38.79 -79.5968 3.06935 101.479 -123.387 -95.2219 -74.0408 -127.11 TIMING: 85720 CPU: 257.991, 0.00289982/step Wall: 257.991, 0.00289982/step, 6.44403e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 85720 554.6579 1620.5756 1898.7429 86.8075 -238352.6699 25090.3814 94.8511 0.0000 22645.1718 -186361.4817 197.7659 -209006.6535 -186287.7972 197.3376 -41.7276 -7.2756 529022.7358 23.5353 23.3773 PRESSURE: 85760 484.584 159.741 -41.6589 109.024 235.287 -77.4135 18.1139 2.06104 -85.9109 GPRESSURE: 85760 498.956 75.3047 -64.4806 134.005 289.737 -93.152 -38.6565 24.8077 -31.0704 PRESSAVG: 85760 5.4434 127.84 -84.1741 102.552 159.93 -198.056 -48.2618 -101.592 -174.793 GPRESSAVG: 85760 7.66296 138.233 -90.3827 95.6216 158.69 -199.587 -47.2394 -104.189 -175.671 TIMING: 85760 CPU: 258.107, 0.00289787/step Wall: 258.107, 0.00289786/step, 3.21985e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 85760 541.8089 1625.9877 1886.7013 91.2243 -238744.8175 25603.5631 105.3833 0.0000 22530.7805 -186359.3684 196.7669 -208890.1490 -186284.1543 197.2422 211.3199 252.5411 527943.8336 -3.1397 -3.1060 PRESSURE: 85800 -121.657 124.253 -131.696 51.4904 -137.685 -7.34233 -110.19 48.7746 -175.982 GPRESSURE: 85800 -56.6547 88.0627 -149.75 70.7812 -129.981 -26.4355 -95.6125 123.441 -130.269 PRESSAVG: 85800 137.133 98.8947 -113.759 21.9244 105.374 33.903 -57.4249 103.164 -283.889 GPRESSAVG: 85800 141.976 90.9271 -117.48 11.0715 103.838 33.0105 -57.6553 108.205 -286.998 TIMING: 85800 CPU: 258.223, 0.00290431/step Wall: 258.223, 0.00290431/step, 0 hours remaining, 208.382812 MB of memory in use. ENERGY: 85800 552.8986 1586.7608 1897.4831 92.1804 -238125.4311 25045.6107 101.1253 0.0000 22509.4648 -186339.9074 196.5808 -208849.3722 -186273.7813 197.0194 -145.1082 -105.6348 529085.7742 -13.7940 -13.7278 TCL: Setting parameter langevintemp to 202 TCL: Setting parameter langevinpistontemp to 202 TCL: Running for 600 steps PRESSURE: 85800 -120.647 125.23 -133.308 52.467 -137.411 -7.88062 -111.802 48.2361 -179.472 GPRESSURE: 85800 -57.7582 88.1301 -149.472 70.8484 -130.637 -26.5692 -95.3352 123.307 -129.8 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 85800 552.8986 1586.7608 1897.4831 92.1804 -238125.4306 25045.6107 101.1253 0.0000 22508.7892 -186340.5825 196.5749 -208849.3717 -186270.9376 196.5749 -145.8432 -106.0650 529085.7742 -145.8432 -106.0650 PRESSURE: 85840 -224.39 -40.298 16.8768 -82.2934 -270.872 75.4593 35.8532 82.8205 -630.754 GPRESSURE: 85840 -226.472 -129.148 15.5381 3.06 -211.106 92.7051 -9.41208 101.314 -562.275 PRESSAVG: 85840 113.179 119.034 -45.2882 68.8781 56.3282 -5.66541 -32.0851 22.6022 -147.038 GPRESSAVG: 85840 110.219 118.943 -31.2315 81.1124 57.1529 -7.1611 -42.1686 17.6951 -144.92 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85840 CPU: 258.348, 0.0029385/step Wall: 258.348, 0.0029385/step, 0.0004571 hours remaining, 208.382812 MB of memory in use. ENERGY: 85840 568.9013 1594.6058 1893.2450 78.8444 -237721.9376 24582.5907 93.5096 0.0000 22604.5882 -186305.6526 197.4115 -208910.2408 -186231.5974 196.6016 -375.3386 -333.2843 529562.3144 7.4899 7.4837 PRESSURE: 85880 -75.4802 145.707 -134.77 201.92 73.0901 -86.3866 -190.984 -82.8613 -34.032 GPRESSURE: 85880 -48.1982 137.959 -115.43 148.317 124.712 -154.074 -156.656 -37.3054 -5.79462 PRESSAVG: 85880 -82.305 32.7219 -71.6278 40.4395 110.343 58.8614 -99.5105 57.0811 32.4159 GPRESSAVG: 85880 -82.3222 33.8527 -84.1137 40.2678 109.636 62.4097 -91.2872 53.6154 32.779 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85880 CPU: 258.465, 0.0029317/step Wall: 258.465, 0.0029317/step, 0.000423468 hours remaining, 208.382812 MB of memory in use. ENERGY: 85880 568.2136 1618.6813 1903.5207 79.2216 -238305.4280 25123.4326 93.2417 0.0000 22582.6556 -186336.4608 197.2199 -208919.1164 -186268.1477 197.2991 -12.1407 23.5730 528599.1292 20.1514 20.0309 PRESSURE: 85920 27.0234 -131.706 183.963 -10.1101 -132.704 11.2246 157.482 29.2901 -641.349 GPRESSURE: 85920 96.9053 -181.824 199.076 41.0627 -98.439 -18.2898 155.729 142.54 -624.025 PRESSAVG: 85920 98.9708 -41.8267 40.3049 55.8059 52.1689 39.2187 -5.99031 62.1092 -144.574 GPRESSAVG: 85920 96.5859 -49.8261 55.1065 57.1356 58.078 34.5812 -14.6696 64.1808 -148.511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85920 CPU: 258.582, 0.00293347/step Wall: 258.582, 0.00293347/step, 0.00039113 hours remaining, 208.382812 MB of memory in use. ENERGY: 85920 563.2559 1592.1115 1891.8301 86.3787 -237865.9481 24855.8615 94.3959 0.0000 22497.3830 -186284.7316 196.4752 -208782.1145 -186212.1037 197.0096 -249.0101 -208.5194 530220.0362 2.1887 2.0512 PRESSURE: 85960 81.6479 -53.3698 12.0378 30.8897 -42.203 -98.3588 44.0729 -139.77 -14.5076 GPRESSURE: 85960 100.998 -17.5063 -33.2474 -9.75367 -29.6366 -126.59 71.7829 -83.1723 63.135 PRESSAVG: 85960 80.0278 -34.1036 49.9883 65.5333 -45.174 -28.239 51.1299 -48.6154 -24.6269 GPRESSAVG: 85960 76.5727 -30.2331 44.626 62.6936 -45.105 -32.0374 56.2316 -44.2418 -22.6147 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85960 CPU: 258.699, 0.00291985/step Wall: 258.699, 0.00291985/step, 0.00035687 hours remaining, 208.382812 MB of memory in use. ENERGY: 85960 546.9597 1589.5782 1887.6039 78.8595 -238128.1579 25056.9436 94.2736 0.0000 22552.6037 -186321.3358 196.9575 -208873.9395 -186249.3412 196.8787 8.3124 44.8321 529314.9293 3.4090 2.9510 PRESSURE: 86000 116.248 -34.2113 94.3461 65.4984 -25.7246 89.2913 147.934 9.62558 -114.138 GPRESSURE: 86000 153.045 -24.6259 81.4502 2.92035 3.69629 106.013 81.2302 7.43226 -66.9669 PRESSAVG: 86000 190.57 -13.7588 93.9492 73.5978 -16.5627 74.0379 128.195 6.93772 -148.418 GPRESSAVG: 86000 189.501 -13.6574 89.6299 74.0446 -18.2918 77.4435 129.802 3.76433 -145.009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86000 CPU: 258.818, 0.00296793/step Wall: 258.818, 0.00296793/step, 0.00032977 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86000 535.6799 1594.6464 1891.4454 83.6226 -238423.5067 25183.3115 101.0384 0.0000 22717.8510 -186315.9117 198.4006 -209033.7627 -186242.6626 197.4862 -7.8713 29.9248 528877.7557 8.5297 8.7334 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 269.28 29.3905 -121.423 72.6979 171.969 -2.69891 -37.1953 -52.7699 -167.629 GPRESSURE: 86040 300.922 13.2076 -107.64 89.8477 208.936 -19.8498 -12.1232 -51.2468 -121.918 PRESSAVG: 86040 61.3668 -27.0621 68.2649 50.3384 -9.53615 -11.988 142.251 -81.4324 -33.4868 GPRESSAVG: 86040 65.9306 -17.9144 64.9108 46.0027 -10.2509 -6.2267 144.614 -85.7207 -36.6996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86040 CPU: 259.002, 0.00461483/step Wall: 259.002, 0.00461483/step, 0.000461483 hours remaining, 208.382812 MB of memory in use. ENERGY: 86040 576.5788 1605.7069 1886.9450 88.4397 -238335.6374 25256.1547 95.9817 0.0000 22594.6110 -186231.2195 197.3244 -208825.8305 -186166.4009 197.4383 91.2067 129.3132 528529.7649 6.1146 6.3267 PRESSURE: 86080 15.7466 81.2163 -183.001 94.2118 8.97276 -31.6242 -54.6773 -80.5075 85.1314 GPRESSURE: 86080 73.22 48.9843 -200.334 76.4069 15.6264 -154.761 -86.6085 -11.4811 144.472 PRESSAVG: 86080 150.499 -28.5918 -173.667 3.90525 -9.89478 7.3946 -56.1395 -32.6756 -157.385 GPRESSAVG: 86080 149.207 -31.4719 -167.787 1.88189 -6.99568 -0.166056 -67.7003 -23.5045 -159.397 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86080 CPU: 259.117, 0.00287389/step Wall: 259.117, 0.0028739/step, 0.000255457 hours remaining, 208.382812 MB of memory in use. ENERGY: 86080 539.0491 1589.8432 1889.8659 89.9391 -238012.6596 24997.8604 99.6335 0.0000 22606.9660 -186199.5022 197.4323 -208806.4682 -186127.8006 197.1466 36.6169 77.7727 529194.9102 -5.5934 -5.7287 PRESSURE: 86120 287.086 112.064 -25.4903 87.4145 78.6753 13.171 30.8624 15.4973 -106.802 GPRESSURE: 86120 346.399 86.4037 1.95806 76.0719 123.439 6.43475 -2.2068 34.2928 -76.0586 PRESSAVG: 86120 42.4379 81.5652 -81.7131 71.7201 18.0162 -45.4084 3.67734 -80.0089 -128.945 GPRESSAVG: 86120 43.6525 81.067 -76.3854 73.4139 11.5901 -48.2236 7.99835 -84.8386 -123.003 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86120 CPU: 259.231, 0.002853/step Wall: 259.231, 0.002853/step, 0.0002219 hours remaining, 208.382812 MB of memory in use. ENERGY: 86120 549.8253 1612.5777 1874.3041 88.8855 -238288.7925 25230.0300 99.1409 0.0000 22703.3244 -186130.7046 198.2738 -208834.0291 -186060.4043 197.5316 86.3198 131.2595 528882.6550 -22.8302 -22.5867 PRESSURE: 86160 133.976 23.1054 -49.1433 -2.12311 -270.429 -197.661 -80.1791 -137.238 -270.477 GPRESSURE: 86160 188.373 106.147 -22.091 -32.9697 -251.111 -189.582 -106.284 -133.02 -240.62 PRESSAVG: 86160 164.399 66.1484 -59.5791 39.2859 -109.144 -62.2991 -43.4907 -16.4079 -45.5964 GPRESSAVG: 86160 164.993 71.3284 -64.2366 39.2961 -106.981 -58.9887 -37.4054 -13.5841 -47.694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86160 CPU: 259.346, 0.00287102/step Wall: 259.346, 0.00287102/step, 0.000191401 hours remaining, 208.382812 MB of memory in use. ENERGY: 86160 572.0597 1617.8601 1895.1477 91.9636 -238087.5572 25028.5175 99.2556 0.0000 22674.1942 -186108.5588 198.0194 -208782.7530 -186041.6350 197.6017 -135.6435 -101.1192 529693.1045 3.2196 3.4391 PRESSURE: 86200 -48.6675 -34.2857 51.3137 -41.1164 -67.6449 -219.326 -47.3974 -138.823 -18.3975 GPRESSURE: 86200 -32.7248 -44.417 138.814 -65.8036 -34.5027 -302.819 -49.9651 -79.2668 37.8604 PRESSAVG: 86200 152.738 -75.6426 1.78041 -91.6123 -83.1424 -147.221 -73.217 -76.9414 -72.9009 GPRESSAVG: 86200 153.268 -78.7201 6.46271 -83.2834 -85.1166 -150.474 -75.1517 -76.2572 -72.47 TIMING: 86200 CPU: 259.462, 0.0028998/step Wall: 259.462, 0.0028998/step, 0.0001611 hours remaining, 208.382812 MB of memory in use. ENERGY: 86200 538.4036 1580.4300 1886.3088 92.4887 -238132.6356 25159.3856 95.6110 0.0000 22697.2467 -186082.7612 198.2207 -208780.0079 -186013.7173 198.0946 -44.9033 -9.7890 529774.9222 -1.1019 -1.4397 PRESSURE: 86240 -232.752 -67.3065 76.0244 -41.9136 -140.951 -146.752 -40.2335 -105.273 -335.303 GPRESSURE: 86240 -201.482 -91.778 90.4315 25.1235 -136.254 -215.667 -122.491 49.1721 -269.151 PRESSAVG: 86240 -68.7238 -5.65284 55.592 9.77343 -26.0928 -106.351 -44.0228 -53.2267 74.5647 GPRESSAVG: 86240 -68.6205 -13.7429 48.6782 3.297 -23.5892 -102.543 -49.601 -50.5847 72.294 TIMING: 86240 CPU: 259.578, 0.00288825/step Wall: 259.578, 0.00288825/step, 0.000128367 hours remaining, 208.382812 MB of memory in use. ENERGY: 86240 525.7212 1595.4852 1900.9853 96.0883 -237593.5099 24688.1956 89.5383 0.0000 22727.4037 -185970.0922 198.4841 -208697.4958 -185905.8896 197.7398 -236.3355 -202.2956 530205.2515 -6.7506 -6.6386 PRESSURE: 86280 157.016 -51.1483 133.576 -24.5107 -105.398 58.9714 48.237 54.2958 200.067 GPRESSURE: 86280 188.096 -17.4915 173.02 -67.0223 -56.1892 -41.7647 67.2181 108.447 226.28 PRESSAVG: 86280 45.6509 -54.6776 103.928 -20.0211 -122.258 -56.1114 -2.94425 -42.7048 -8.00545 GPRESSAVG: 86280 46.7413 -51.435 103.706 -25.3724 -122.647 -61.7491 4.47688 -29.2281 -9.10919 TIMING: 86280 CPU: 259.693, 0.00287577/step Wall: 259.693, 0.00287577/step, 9.5859e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 86280 545.7486 1599.3596 1884.1502 80.6783 -237858.9060 25036.8015 90.1106 0.0000 22739.3022 -185882.7551 198.5880 -208622.0573 -185812.0052 198.0316 83.8948 119.3956 529751.9341 -28.2042 -28.3382 PRESSURE: 86320 20.6803 -26.3274 -83.9277 0.537041 -226.727 -22.6486 -121.459 -36.6532 -109.45 GPRESSURE: 86320 10.4041 -34.6711 -150.443 -67.4596 -197.278 -15.897 -114.832 -74.2441 -25.4788 PRESSAVG: 86320 80.6119 3.43339 52.1415 21.043 28.7644 29.1195 -0.140721 16.0484 -30.6611 GPRESSAVG: 86320 80.9959 1.37021 52.6422 26.9983 25.8518 39.5485 2.15181 -1.72964 -28.6807 TIMING: 86320 CPU: 259.808, 0.00288487/step Wall: 259.808, 0.00288487/step, 6.41081e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 86320 590.3054 1604.8356 1888.7155 88.6103 -237763.8458 24847.8459 95.9023 0.0000 22774.8580 -185872.7728 198.8985 -208647.6308 -185803.3856 198.1304 -105.1655 -70.7842 529686.5364 26.2384 26.0556 PRESSURE: 86360 74.4372 -45.3588 34.4173 -22.4422 261.584 1.15174 60.9115 26.8059 -119.347 GPRESSURE: 86360 127.238 -97.3967 25.268 39.2211 291.14 -108.164 79.9982 29.736 -98.5576 PRESSAVG: 86360 47.6536 -46.9596 42.3946 -23.6097 13.852 -53.8015 42.2484 -41.3565 -126.181 GPRESSAVG: 86360 45.5841 -39.3093 42.2193 -30.5217 18.2903 -64.3939 40.7539 -37.2099 -128.864 TIMING: 86360 CPU: 259.923, 0.00287379/step Wall: 259.923, 0.00287379/step, 3.1931e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 86360 567.4109 1575.4633 1889.7666 93.6106 -237801.5258 25066.9182 94.8761 0.0000 22692.7259 -185820.7541 198.1812 -208513.4800 -185752.5481 198.6348 72.2245 106.6070 529526.5148 -21.5584 -21.6632 PRESSURE: 86400 104.114 -22.1686 25.4173 24.3092 -139.391 -23.3353 78.9808 -39.5859 -137.113 GPRESSURE: 86400 131.491 70.6087 59.9208 -51.6447 -130.403 -8.91233 47.253 -101.372 -52.7619 PRESSAVG: 86400 46.3199 -1.469 -55.5495 35.6758 -1.45503 -62.9981 -19.4971 -67.7559 -45.3352 GPRESSAVG: 86400 43.2875 -2.55981 -51.1869 31.888 3.61973 -51.6004 -27.2651 -75.9581 -45.6122 TIMING: 86400 CPU: 260.04, 0.00291531/step Wall: 260.04, 0.00291531/step, 0 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86400 524.6501 1618.6109 1880.2943 96.4909 -237641.2916 24898.0668 95.2397 0.0000 22675.2618 -185852.6773 198.0287 -208527.9390 -185784.6676 198.1368 -57.4629 -17.2249 529714.3080 -0.1568 0.4317 TCL: Setting parameter langevintemp to 203 TCL: Setting parameter langevinpistontemp to 203 TCL: Running for 600 steps PRESSURE: 86400 104.643 -21.919 27.9782 24.559 -135.558 -23.3583 81.5418 -39.6092 -138.497 GPRESSURE: 86400 131.093 70.7447 59.9316 -51.5087 -130.841 -8.99769 47.2638 -101.457 -53.2044 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 524.6501 1618.6109 1880.2943 96.4909 -237641.2918 24898.0668 95.2397 0.0000 22674.5924 -185853.3468 198.0229 -208527.9392 -185781.4392 198.0229 -56.4707 -17.6509 529714.3080 -56.4707 -17.6509 PRESSURE: 86440 89.3549 -50.4466 -26.5858 -2.34343 -94.3224 -49.419 37.2686 -47.2581 -106.091 GPRESSURE: 86440 82.1092 49.2821 53.934 -64.1591 -43.7539 -95.5402 -10.9928 -24.9852 -40.8005 PRESSAVG: 86440 32.3305 -140.32 5.31701 -96.9784 -8.53229 18.4233 71.7229 13.3397 10.0427 GPRESSAVG: 86440 34.5594 -139.282 6.69725 -93.2872 -13.8779 10.2902 74.193 11.4349 12.0984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86440 CPU: 260.163, 0.0029203/step Wall: 260.163, 0.00292031/step, 0.00045427 hours remaining, 208.382812 MB of memory in use. ENERGY: 86440 572.4774 1638.5985 1892.8476 82.0063 -237639.8521 24923.0084 89.3905 0.0000 22659.3403 -185782.1832 197.8897 -208441.5234 -185712.8626 198.4142 -37.0196 -0.8151 529388.7215 11.2803 10.9266 PRESSURE: 86480 163.297 78.1713 133.219 137.568 -218.846 -182.944 145.207 -128.719 -221.04 GPRESSURE: 86480 178.711 43.2833 122.847 79.2722 -167.985 -194.383 233.486 -139.458 -178.023 PRESSAVG: 86480 104.422 -22.9863 3.10774 25.6261 -75.0894 -107.133 39.8995 -82.5348 69.4576 GPRESSAVG: 86480 103.091 -20.8779 2.26542 23.7355 -73.1001 -106.469 42.6352 -74.4485 68.7207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86480 CPU: 260.282, 0.00295643/step Wall: 260.282, 0.00295643/step, 0.00042704 hours remaining, 208.382812 MB of memory in use. ENERGY: 86480 568.2852 1626.2517 1882.3595 83.1667 -237596.3784 24836.5166 89.3640 0.0000 22749.0606 -185761.3742 198.6732 -208510.4347 -185691.5924 199.4416 -92.1965 -55.7661 529756.6949 32.9301 32.9039 PRESSURE: 86520 -42.3994 -12.7423 -234.019 76.9817 -41.9651 3.91058 -252.368 90.5068 286.687 GPRESSURE: 86520 64.5193 -19.3058 -252.329 147 -62.2907 45.7311 -213.05 35.3645 321.157 PRESSAVG: 86520 93.9519 -36.7667 10.8714 42.7169 -164.812 -69.0695 7.34956 -1.5445 -15.0332 GPRESSAVG: 86520 100.73 -34.0276 4.13491 46.278 -170.241 -61.1498 13.4585 -10.5053 -16.2364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86520 CPU: 260.398, 0.00290239/step Wall: 260.398, 0.00290239/step, 0.000386985 hours remaining, 208.382812 MB of memory in use. ENERGY: 86520 535.2135 1593.5204 1894.9133 81.8080 -237594.1928 25012.5582 87.6619 0.0000 22584.8502 -185803.6672 197.2391 -208388.5174 -185731.9795 198.5429 67.4408 107.7951 529356.9786 -28.6310 -28.5825 PRESSURE: 86560 19.3775 -197.1 -13.9497 -69.7209 14.0168 54.7581 -21.1562 146.083 248.539 GPRESSURE: 86560 50.8741 -139.3 3.13564 -86.0482 48.1426 63.124 -0.206069 122.744 299.989 PRESSAVG: 86560 -33.2052 -68.3592 9.60006 35.9095 -95.7445 -77.3727 -3.85556 9.7563 127.158 GPRESSAVG: 86560 -36.3284 -70.1259 10.4779 40.8304 -92.5527 -80.3676 -4.20497 14.7069 129.431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86560 CPU: 260.515, 0.00293466/step Wall: 260.515, 0.00293466/step, 0.000358681 hours remaining, 208.382812 MB of memory in use. ENERGY: 86560 545.1064 1597.9414 1901.4415 89.8051 -237873.7133 25121.6261 89.0237 0.0000 22788.5285 -185740.2405 199.0179 -208528.7690 -185669.1328 198.8591 93.9776 133.0018 529305.5119 -0.5971 0.1835 PRESSURE: 86600 140.438 -92.0432 -12.515 39.7473 -134.434 -189.614 -44.2642 -57.8719 38.2971 GPRESSURE: 86600 172.613 -50.1467 11.2572 5.41077 -91.7815 -181.455 -84.2244 40.1196 72.4847 PRESSAVG: 86600 16.9163 -82.9501 0.0238125 51.0394 -22.4469 -104.048 -17.3362 14.7487 120.404 GPRESSAVG: 86600 17.14 -88.5073 1.89285 55.8654 -25.3534 -104.292 -22.1195 16.5588 122.033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86600 CPU: 260.632, 0.00292076/step Wall: 260.632, 0.00292076/step, 0.000324529 hours remaining, 208.382812 MB of memory in use. ENERGY: 86600 571.6521 1623.9168 1875.7727 87.0481 -237477.4708 24883.5764 92.2386 0.0000 22623.8698 -185719.3963 197.5799 -208343.2661 -185649.8176 198.9773 14.7671 51.1053 529762.8869 38.2911 37.9398 PRESSURE: 86640 -255.014 -122.273 -17.9146 8.96326 -269.599 -119.51 -78.9792 -21.813 -37.5737 GPRESSURE: 86640 -242.944 -97.0668 2.27857 -35.0921 -224.52 -113.771 -113.572 -51.5652 14.9017 PRESSAVG: 86640 73.3135 -222.913 7.08522 -90.4682 -75.5753 -151.297 -30.9404 -21.7642 45.0713 GPRESSAVG: 86640 74.1132 -221.183 11.6708 -94.0507 -71.8027 -153.907 -31.5303 -20.1393 42.1134 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86640 CPU: 260.749, 0.00293128/step Wall: 260.749, 0.00293128/step, 0.000293128 hours remaining, 208.382812 MB of memory in use. ENERGY: 86640 530.0109 1598.5962 1881.4615 77.9362 -237161.0648 24513.4311 90.7334 0.0000 22832.0271 -185636.8684 199.3978 -208468.8955 -185571.8319 199.0988 -187.3958 -150.8541 529871.0066 14.2699 14.8080 PRESSURE: 86680 269.181 -223.683 -28.8512 -80.7835 -66.9199 -44.8903 -138.878 -20.2101 -26.2286 GPRESSURE: 86680 288.6 -213.653 20.8658 -132.739 -0.197557 -1.06325 -150.732 -87.4378 -12.3956 PRESSAVG: 86680 23.1562 -187.014 -23.663 -44.5336 19.0724 -122.316 -121.391 -55.2151 -37.1635 GPRESSAVG: 86680 17.9712 -190.581 -30.3885 -29.5069 17.3146 -123.57 -119.95 -50.3111 -31.3305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86680 CPU: 260.864, 0.00286631/step Wall: 260.864, 0.00286631/step, 0.000254783 hours remaining, 208.382812 MB of memory in use. ENERGY: 86680 554.3953 1636.0946 1864.9038 87.8194 -237932.7787 25167.1663 94.3477 0.0000 22933.2404 -185594.8111 200.2817 -208528.0515 -185526.8435 199.7828 58.6774 92.0022 528799.0964 1.6884 1.3184 PRESSURE: 86720 154.09 -23.5741 -24.5983 71.698 33.4713 167.642 -61.7404 133.53 -241.372 GPRESSURE: 86720 168.222 -31.4538 33.3719 -34.3243 110.688 87.9287 21.4059 151.104 -221.766 PRESSAVG: 86720 107.465 -195.794 51.486 -74.3872 -14.9888 24.4202 -35.2331 13.7753 -155.691 GPRESSAVG: 86720 104.561 -183.59 58.7492 -91.0199 -12.4021 24.2882 -34.4647 1.60902 -155.666 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86720 CPU: 260.979, 0.00287671/step Wall: 260.979, 0.00287671/step, 0.000223744 hours remaining, 208.382812 MB of memory in use. ENERGY: 86720 557.6429 1579.8759 1888.8519 72.1288 -237736.8834 24973.5467 91.8470 0.0000 22952.9884 -185620.0017 200.4542 -208572.9901 -185549.3113 199.8313 -17.9371 19.0480 528890.0735 -21.0715 -21.1690 PRESSURE: 86760 -137.602 -37.1905 -14.0642 -29.656 -336.519 78.6401 4.97035 54.0116 -40.7785 GPRESSURE: 86760 -47.2241 -20.3816 -8.84746 34.1968 -317.591 14.1091 -14.8254 90.5199 -54.5392 PRESSAVG: 86760 127.797 -56.2048 13.4903 -9.78711 -19.2955 1.26094 17.9287 -33.0533 -40.2563 GPRESSAVG: 86760 139.085 -68.4163 19.9405 -8.68213 -24.5647 -0.409932 22.191 -32.4971 -46.0318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86760 CPU: 261.094, 0.00287979/step Wall: 261.094, 0.00287979/step, 0.000191986 hours remaining, 208.382812 MB of memory in use. ENERGY: 86760 578.0708 1624.5604 1884.3963 85.6959 -237318.9447 24770.4331 87.0139 0.0000 22735.4201 -185553.3543 198.5541 -208288.7744 -185485.8270 199.5286 -171.6332 -139.7848 529640.7911 22.7484 22.8295 PRESSURE: 86800 3.3033 -45.9858 -105.312 -64.2919 76.4986 227.043 -80.6658 174.452 -22.7349 GPRESSURE: 86800 13.9684 -16.7132 -71.552 -100.684 101.445 184.464 -168.048 227.654 45.9756 PRESSAVG: 86800 75.9485 49.1561 -32.8721 41.4351 -105.666 31.8404 2.51308 -10.0064 68.3452 GPRESSAVG: 86800 72.9061 53.5782 -43.7399 47.8134 -105.361 34.703 -2.95323 -8.12522 70.69 TIMING: 86800 CPU: 261.209, 0.00287562/step Wall: 261.209, 0.00287562/step, 0.000159757 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86800 551.4069 1636.4332 1890.0545 82.8326 -237646.9094 24969.8260 89.1601 0.0000 22887.5562 -185539.6399 199.8827 -208427.1961 -185472.9736 200.1047 19.0223 53.7962 528932.9585 12.8760 12.7451 PRESSURE: 86840 228.088 -135.221 42.6108 -169.474 -49.7989 130.507 45.0409 55.3937 -100.794 GPRESSURE: 86840 323.464 -217.311 45.2733 -137.538 -41.7697 113.356 28.0398 110.623 -96.3222 PRESSAVG: 86840 115.699 1.74594 32.1437 -23.8789 -150.157 101.437 30.9184 44.9076 -14.3594 GPRESSAVG: 86840 112.302 7.26285 35.1009 -34.3758 -145.212 111.39 32.5937 40.1103 -16.4942 TIMING: 86840 CPU: 261.324, 0.00286572/step Wall: 261.324, 0.00286572/step, 0.000127365 hours remaining, 208.382812 MB of memory in use. ENERGY: 86840 562.1291 1609.0142 1892.1217 82.7332 -237547.4473 24964.8859 89.2270 0.0000 22776.4669 -185570.8692 198.9126 -208347.3361 -185502.2460 199.7362 25.8317 61.7906 528485.4204 -16.2724 -16.4683 PRESSURE: 86880 129.356 182.643 90.6048 162.337 141.666 39.8684 126.926 -34.9223 94.8671 GPRESSURE: 86880 161.405 166.235 35.915 115.327 179.04 -24.4697 178.456 67.6562 142.626 PRESSAVG: 86880 12.4708 3.5266 59.0407 -29.0572 15.8542 124.972 82.7167 55.8038 10.5935 GPRESSAVG: 86880 15.6351 -0.902445 47.5183 -29.028 11.2718 113.891 89.0989 66.6685 12.2523 TIMING: 86880 CPU: 261.438, 0.00284903/step Wall: 261.438, 0.00284903/step, 9.49677e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 86880 556.7088 1618.6861 1883.6606 90.0181 -237673.0457 25114.3165 91.8598 0.0000 22788.4996 -185529.2962 199.0176 -208317.7957 -185465.3458 199.9039 121.9629 161.0236 528056.4136 12.9728 13.0531 PRESSURE: 86920 -18.5884 -64.5676 -38.4112 -74.0645 187.803 191.219 55.8097 90.4133 -4.60344 GPRESSURE: 86920 39.085 -58.9928 54.55 -86.0702 210.702 231.249 -18.8454 51.2564 23.2622 PRESSAVG: 86920 114.304 -11.9353 10.2099 -23.5508 -72.3713 88.4966 82.438 -8.49983 15.375 GPRESSAVG: 86920 112.545 -19.553 25.3279 -23.4915 -68.1315 91.6769 75.0368 -18.5887 13.5824 TIMING: 86920 CPU: 261.554, 0.00290342/step Wall: 261.554, 0.00290342/step, 6.45205e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 86920 553.1234 1575.4768 1889.6698 88.9946 -237414.9864 24940.4703 89.5653 0.0000 22807.7133 -185469.9729 199.1854 -208277.6862 -185397.5327 199.8082 54.8705 91.0164 528272.6688 19.1025 19.3319 PRESSURE: 86960 39.6084 33.9558 90.7364 27.2566 -13.4389 112.639 198.072 30.062 -235.429 GPRESSURE: 86960 59.3863 20.5703 29.0854 49.799 1.65512 156.818 219.84 77.5525 -162.801 PRESSAVG: 86960 25.9695 -163.263 49.8155 -169.406 70.2256 89.4229 148.425 -14.9145 -98.7171 GPRESSAVG: 86960 25.3205 -164.251 46.9061 -161.337 67.7387 94.8134 151.568 -14.406 -97.1346 TIMING: 86960 CPU: 261.67, 0.00290193/step Wall: 261.67, 0.00290193/step, 3.22437e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 86960 553.7697 1599.1983 1868.0908 99.4792 -237237.2438 24666.7632 88.5051 0.0000 22922.2530 -185439.1845 200.1857 -208361.4375 -185369.7973 199.2252 -69.7531 -33.9198 528741.8020 -0.8407 -1.3585 PRESSURE: 87000 43.0724 25.9479 -49.1451 26.7583 -246.441 -46.7305 -53.6167 -53.058 -160.688 GPRESSURE: 87000 114.763 51.6035 -10.2265 36.7575 -196.124 -40.9242 -36.9244 -73.164 -166.161 PRESSAVG: 87000 47.8166 80.2481 35.0871 73.0674 80.134 55.9386 84.4908 21.6485 -28.8521 GPRESSAVG: 87000 46.7201 82.5173 41.6444 71.2913 85.249 51.8442 80.8849 18.1121 -31.8013 TIMING: 87000 CPU: 261.786, 0.00289971/step Wall: 261.786, 0.00289971/step, 0 hours remaining, 208.382812 MB of memory in use. ENERGY: 87000 576.3070 1634.4661 1882.6579 82.9314 -237330.0121 24758.9225 92.6591 0.0000 22880.6582 -185421.4100 199.8225 -208302.0682 -185355.0579 199.5518 -121.3523 -82.5074 528455.1962 33.0328 33.3893 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 43.5989 26.6146 -45.7026 27.4249 -240.763 -46.282 -50.1743 -52.6097 -165.991 GPRESSURE: 87000 114.286 51.6128 -9.68856 36.7665 -196.308 -40.7481 -36.3866 -72.9881 -166.194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 87000 576.3070 1634.4661 1882.6579 82.9314 -237330.0126 24758.9224 92.6591 0.0000 22879.9773 -185422.0914 199.8165 -208302.0687 -185353.7504 199.8165 -121.0516 -82.7385 528455.1962 -121.0516 -82.7385 PRESSURE: 87040 29.8879 60.5278 48.4014 61.0451 -74.8429 65.0721 -7.2602 125.204 -65.206 GPRESSURE: 87040 42.4107 77.0387 0.881904 111.337 -28.2337 78.3522 -3.95787 148.28 -27.7976 PRESSAVG: 87040 40.018 -56.6242 56.6227 -55.3635 -53.7273 -44.4146 23.6959 -14.8484 -74.5346 GPRESSAVG: 87040 36.0835 -51 44.3501 -60.1161 -51.2435 -44.0047 19.1038 -14.6743 -72.9033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87040 CPU: 261.961, 0.00286127/step Wall: 261.961, 0.00286127/step, 0.000445087 hours remaining, 208.382812 MB of memory in use. ENERGY: 87040 563.7771 1603.2609 1888.3034 84.9121 -237199.0603 24800.2340 95.1147 0.0000 22821.7105 -185341.7475 199.3077 -208163.4581 -185269.6353 199.9523 -36.7203 -4.5402 528930.9807 -29.4146 -29.3544 PRESSURE: 87080 17.3782 -163.611 174.898 -112.12 -120.731 6.53809 81.8954 95.5926 -64.3362 GPRESSURE: 87080 87.7502 -203.955 169.28 -105.692 -132.563 -24.0529 124.672 85.8079 -5.24812 PRESSAVG: 87080 -43.2824 -0.786983 115.339 22.4892 -54.6726 26.3087 33.5276 99.1513 32.8305 GPRESSAVG: 87080 -34.9846 -4.04531 109.358 29.6886 -62.329 22.7473 45.8924 109.299 33.3447 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87080 CPU: 262.076, 0.0028761/step Wall: 262.076, 0.0028761/step, 0.000415437 hours remaining, 208.382812 MB of memory in use. ENERGY: 87080 561.8711 1579.5899 1894.5183 91.8962 -237164.0696 24728.5852 93.3553 0.0000 22925.2304 -185289.0231 200.2117 -208214.2536 -185217.7200 199.4464 -55.8963 -16.6869 528870.9643 -21.7082 -21.3230 PRESSURE: 87120 -18.5527 -40.4491 -36.0714 36.6944 -140.301 43.2845 -99.6226 156.186 -197.96 GPRESSURE: 87120 21.4639 -41.6232 49.1834 50.9386 -114.805 160.641 -141.559 109.35 -144.906 PRESSAVG: 87120 131.668 -33.5192 94.7466 41.9099 4.785 48.6034 12.9562 151.432 -163.317 GPRESSAVG: 87120 127.125 -28.9525 99.6607 36.4238 8.02485 59.7828 8.57928 140.683 -162.36 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87120 CPU: 262.191, 0.00287957/step Wall: 262.191, 0.00287957/step, 0.000383943 hours remaining, 208.382812 MB of memory in use. ENERGY: 87120 585.3177 1607.2594 1883.0885 84.8040 -237239.8030 24708.9158 92.0845 0.0000 23012.7852 -185265.5478 200.9764 -208278.3331 -185196.3977 200.5087 -118.9380 -79.4156 528999.4829 -8.9548 -9.0702 PRESSURE: 87160 245.818 56.9747 86.8469 125.875 201.077 -147.56 30.0885 -64.9835 245.829 GPRESSURE: 87160 254.597 158.31 128.503 100.636 230.451 -89.7976 -23.8001 -110.866 317.974 PRESSAVG: 87160 -45.6267 -21.8401 -7.7138 48.9655 -53.5182 -94.0629 -62.5249 10.2347 17.5413 GPRESSAVG: 87160 -47.3983 -25.9062 3.87171 47.29 -52.4475 -103.627 -61.6972 17.6996 15.5135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87160 CPU: 262.306, 0.00288213/step Wall: 262.306, 0.00288213/step, 0.00035226 hours remaining, 208.382812 MB of memory in use. ENERGY: 87160 557.0168 1646.0677 1876.8156 84.5013 -237345.4498 24950.1120 84.7753 0.0000 22891.7996 -185254.3616 199.9198 -208146.1612 -185185.3847 200.0211 230.9082 267.6738 527932.2059 -27.2012 -28.1108 PRESSURE: 87200 -89.2653 -149.039 86.7939 -68.8155 1.37005 59.4325 75.3485 43.825 74.1882 GPRESSURE: 87200 -34.412 -140.304 150.673 -83.3472 5.3069 46.3094 -7.07811 66.8002 132.617 PRESSAVG: 87200 -42.4003 -98.7174 65.276 -24.3538 62.6685 -29.1188 37.9867 14.1728 80.1122 GPRESSAVG: 87200 -43.0701 -88.1678 54.5416 -31.7318 62.0516 -27.8285 36.1302 11.1296 80.7566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87200 CPU: 262.422, 0.0028879/step Wall: 262.422, 0.0028879/step, 0.000320878 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 87200 530.3074 1622.0837 1897.1509 83.5086 -237139.3580 24704.4331 80.9776 0.0000 23005.9211 -185214.9755 200.9164 -208220.8966 -185143.6625 200.3269 -4.5690 34.5041 528727.9281 33.4601 33.2460 PRESSURE: 87240 -107.217 48.4484 172.749 75.0369 34.0383 98.9229 121.064 -4.10775 -108.172 GPRESSURE: 87240 -44.7058 -10.1348 155.547 50.8353 70.8368 92.5306 87.3891 -8.51714 -81.1487 PRESSAVG: 87240 60.1886 -15.4234 72.0244 28.579 7.59864 96.2333 42.7416 31.0572 -26.6259 GPRESSAVG: 87240 59.2766 -27.6895 79.5729 39.3341 13.0106 87.7395 40.0852 41.514 -30.0184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87240 CPU: 262.538, 0.00289554/step Wall: 262.538, 0.00289554/step, 0.000289554 hours remaining, 208.382812 MB of memory in use. ENERGY: 87240 573.5008 1590.3283 1875.6543 81.2669 -237089.8138 24627.1528 90.0979 0.0000 23009.8572 -185241.9557 200.9508 -208251.8129 -185169.5780 200.4958 -60.4502 -18.3393 529202.6340 13.7205 14.0896 PRESSURE: 87280 24.6184 -22.367 73.4846 -7.26085 -135.274 -85.0285 48.4046 -110.227 -51.9738 GPRESSURE: 87280 41.0726 -50.1908 36.7657 -19.268 -89.41 -121.218 51.6183 -133.672 4.80315 PRESSAVG: 87280 26.1229 -22.7149 52.2259 1.46529 -98.462 53.2395 10.9764 -15.7422 50.6828 GPRESSAVG: 87280 32.5652 -13.8834 51.9556 -3.23295 -103.434 63.2987 12.8947 -31.5187 48.2422 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87280 CPU: 262.654, 0.00291245/step Wall: 262.654, 0.00291245/step, 0.000258885 hours remaining, 208.382812 MB of memory in use. ENERGY: 87280 562.4517 1595.4752 1906.4861 90.5928 -237346.1062 24769.2724 97.2081 0.0000 23080.9506 -185243.6693 201.5717 -208324.6199 -185170.6562 200.6941 -54.2098 -14.5114 529077.9806 -7.2188 -7.5423 PRESSURE: 87320 51.6782 44.4482 128.357 58.3552 -65.4582 16.3629 128.508 55.3119 7.64652 GPRESSURE: 87320 102.498 48.1698 144.66 82.3522 -48.7753 -13.4375 76.3462 101.509 60.191 PRESSAVG: 87320 -29.0531 69.2885 94.6709 87.4 -133.552 32.8237 84.3703 33.1529 112.079 GPRESSAVG: 87320 -26.1952 61.9016 90.6173 85.823 -132.073 31.9811 85.5064 42.2315 107.538 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87320 CPU: 262.771, 0.00292043/step Wall: 262.771, 0.00292043/step, 0.000227145 hours remaining, 208.382812 MB of memory in use. ENERGY: 87320 562.6273 1622.7169 1879.0477 90.7973 -237037.4266 24690.6796 88.4494 0.0000 22886.8665 -185216.2419 199.8767 -208103.1083 -185147.7819 200.0603 -2.0445 37.9711 529228.7518 -16.8423 -16.9100 PRESSURE: 87360 -149.333 134.771 33.4743 125.165 82.7626 -208.372 24.2114 -92.7564 231.248 GPRESSURE: 87360 -72.4733 91.3207 54.5105 157.808 114.549 -182.879 25.7786 -56.0232 247.147 PRESSAVG: 87360 -89.6198 -23.4822 46.1622 -27.2513 -73.2166 -146.849 39.0719 -59.6923 147.696 GPRESSAVG: 87360 -92.4048 -24.5929 45.9075 -27.3219 -72.3668 -148.884 40.8043 -58.6616 150.659 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87360 CPU: 262.889, 0.00294489/step Wall: 262.889, 0.00294489/step, 0.000196326 hours remaining, 208.382812 MB of memory in use. ENERGY: 87360 562.8024 1609.6651 1881.1941 90.2372 -237029.6115 24710.9116 89.4414 0.0000 22901.1616 -185184.1980 200.0015 -208085.3596 -185112.9341 200.2445 54.8926 96.4074 528728.4863 -5.0467 -4.7043 PRESSURE: 87400 133.198 70.8142 44.0903 13.1254 -189.445 -68.5277 38.9684 39.0531 -85.3862 GPRESSURE: 87400 170.627 50.3627 119.274 -24.0444 -129.688 -163.247 18.0595 98.9301 -55.9479 PRESSAVG: 87400 52.0324 89.8262 108.508 54.4136 -107.596 40.0408 86.4994 143.318 40.7948 GPRESSAVG: 87400 51.2091 90.9255 112.723 54.3018 -111.406 41.8151 78.6618 141.558 46.7272 TIMING: 87400 CPU: 263.004, 0.00289294/step Wall: 263.004, 0.00289294/step, 0.000160719 hours remaining, 208.382812 MB of memory in use. ENERGY: 87400 558.1447 1609.9742 1875.8698 83.9179 -236949.1945 24673.0877 87.6370 0.0000 22854.6584 -185205.9048 199.5954 -208060.5632 -185135.0503 199.9962 -47.2111 -5.0031 528570.7127 -4.9230 -4.4899 PRESSURE: 87440 204.937 94.782 -201.35 72.6812 -10.8652 115.412 -137.03 211.557 -8.85019 GPRESSURE: 87440 254.017 1.04807 -195.776 119.246 0.171142 60.8012 -142.227 230.746 47.5944 PRESSAVG: 87440 71.9674 71.9364 -89.7541 42.8101 77.73 68.1691 -54.8991 171.326 -7.23773 GPRESSAVG: 87440 72.7471 70.2533 -92.6435 46.5388 79.8743 53.1474 -57.7447 182.392 -11.5829 TIMING: 87440 CPU: 263.119, 0.00287568/step Wall: 263.119, 0.00287568/step, 0.000127808 hours remaining, 208.382812 MB of memory in use. ENERGY: 87440 567.0228 1620.0862 1892.3731 80.6381 -237112.5777 24788.6786 87.1562 0.0000 22939.8385 -185136.7842 200.3393 -208076.6227 -185067.2191 200.5915 61.7406 100.5941 527862.5059 47.4866 47.0128 PRESSURE: 87480 96.7198 142.115 -182.118 134.197 32.6683 42.064 -102.833 98.3676 -227.945 GPRESSURE: 87480 123.167 56.1759 -245.537 193.163 89.4689 104.627 -80.4757 1.98408 -192.972 PRESSAVG: 87480 -4.80522 33.7868 -151.02 3.49058 63.1435 -33.3299 -65.8475 50.5374 -28.9064 GPRESSAVG: 87480 -4.76977 28.2173 -151.64 3.83661 60.1214 -19.1139 -60.1924 36.6793 -26.3629 TIMING: 87480 CPU: 263.235, 0.00289099/step Wall: 263.235, 0.00289099/step, 9.63662e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 87480 548.7668 1612.7167 1898.0096 86.5420 -236862.6391 24719.2543 94.2938 0.0000 22821.2644 -185081.7914 199.3038 -207903.0559 -185010.0579 200.1299 -32.8522 6.5548 528530.6524 9.8106 9.6629 PRESSURE: 87520 -131.067 7.73338 -123.287 73.8249 -25.0404 -40.9127 -47.1076 -74.3083 -158.9 GPRESSURE: 87520 -93.6245 -2.49772 -94.4922 88.7946 1.56732 18.7217 -18.2031 -75.3423 -120.455 PRESSAVG: 87520 193.175 103.177 -63.2539 134.224 -5.59066 -34.2255 11.9353 -14.261 -94.8482 GPRESSAVG: 87520 192.256 106.839 -67.09 135.111 -7.49074 -31.6098 15.2217 -14.5777 -92.076 TIMING: 87520 CPU: 263.351, 0.00289045/step Wall: 263.351, 0.00289045/step, 6.42321e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 87520 581.9155 1599.8682 1889.0567 94.8913 -236905.2024 24671.0246 93.7028 0.0000 22910.3565 -185064.3868 200.0818 -207974.7433 -184995.2805 200.5807 -105.0026 -70.8374 528989.0387 30.9120 30.8964 PRESSURE: 87560 -60.2402 -10.0582 59.3557 48.9544 -136.943 11.0531 126.602 -73.3938 -239.914 GPRESSURE: 87560 -43.3145 -15.9677 46.6 12.7083 -74.8125 -36.8212 98.6855 -102.887 -190.525 PRESSAVG: 87560 -98.2357 -43.019 -66.7824 26.3132 36.9051 23.0167 2.19112 -42.6774 -85.8846 GPRESSAVG: 87560 -96.1841 -43.7023 -64.631 32.38 41.3274 17.5091 12.6127 -41.1904 -93.0659 TIMING: 87560 CPU: 263.466, 0.00289083/step Wall: 263.466, 0.00289083/step, 3.21203e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 87560 553.8333 1609.0180 1876.9237 84.8815 -236703.1450 24470.8006 87.6263 0.0000 22931.3056 -185088.7560 200.2648 -208020.0616 -185014.5488 199.6633 -145.6990 -102.8839 529423.0616 -49.0717 -49.3075 PRESSURE: 87600 244.815 38.1801 -212.117 134.901 -54.8366 150.087 -106.127 -7.51831 -51.7957 GPRESSURE: 87600 257.028 53.78 -90.3113 194.816 -14.5282 212.163 -59.2186 -30.1917 4.47525 PRESSAVG: 87600 93.9018 72.8245 -101.059 149.109 59.7316 13.0084 -11.8688 -110.926 -136.945 GPRESSAVG: 87600 92.7485 77.4287 -96.0939 139.668 59.4326 8.77176 -24.975 -112.856 -134.209 TIMING: 87600 CPU: 263.582, 0.00290283/step Wall: 263.582, 0.00290283/step, 0 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 87600 587.6334 1600.6502 1885.8727 91.7899 -236928.5201 24657.7785 89.5521 0.0000 22976.5060 -185038.7372 200.6595 -208015.2432 -184968.3796 200.1035 46.0610 82.3249 528737.4728 5.5629 5.9908 TCL: Setting parameter langevintemp to 205 TCL: Setting parameter langevinpistontemp to 205 TCL: Running for 600 steps PRESSURE: 87600 245.354 39.079 -210.12 135.799 -54.0573 151.417 -104.13 -6.18856 -54.9034 GPRESSURE: 87600 256.734 54.2873 -90.7472 195.324 -14.2224 212.82 -59.6546 -29.5338 4.80487 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 587.6334 1600.6502 1885.8727 91.7899 -236928.5197 24657.7785 89.5521 0.0000 22975.8125 -185039.4304 200.6535 -208015.2429 -184970.2178 200.6535 45.4644 82.4390 528737.4728 45.4644 82.4390 PRESSURE: 87640 104.364 -143.016 65.1903 -71.0382 -89.2263 146.635 120.388 -23.7438 -181.703 GPRESSURE: 87640 125.036 -203.192 32.9962 -40.2365 -61.7191 151.848 79.6815 -14.5674 -119.869 PRESSAVG: 87640 -50.5164 -59.9806 -129.33 23.3804 -29.9164 162.161 -48.9801 -15.6543 5.61474 GPRESSAVG: 87640 -54.1307 -63.919 -130.404 28.3538 -28.6639 164.737 -51.3299 -2.70991 8.4051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87640 CPU: 263.707, 0.00294707/step Wall: 263.707, 0.00294707/step, 0.000458433 hours remaining, 208.382812 MB of memory in use. ENERGY: 87640 583.5011 1629.9844 1895.7309 95.3781 -236791.2864 24495.8620 94.7338 0.0000 22914.2190 -185081.8772 200.1156 -207996.0962 -185009.7818 200.3068 -55.5217 -18.8507 528533.4891 -24.9394 -24.7965 PRESSURE: 87680 -145.542 137.007 -21.917 164.793 -209.654 160.818 54.5757 -41.9308 -195.952 GPRESSURE: 87680 -90.5878 166.031 1.85831 113.23 -191.54 199.761 53.5055 -45.8406 -160.312 PRESSAVG: 87680 105.805 -18.8781 -34.5051 39.8886 -83.3725 182.886 33.4076 -0.748621 -56.449 GPRESSAVG: 87680 108.482 -16.3904 -34.7838 29.5418 -83.43 183.183 45.177 -14.4061 -59.2124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87680 CPU: 263.822, 0.00287814/step Wall: 263.822, 0.00287814/step, 0.000415732 hours remaining, 208.382812 MB of memory in use. ENERGY: 87680 580.1145 1618.8624 1913.1538 93.6659 -236757.5458 24349.1088 89.8067 0.0000 23030.4746 -185082.3590 201.1309 -208112.8336 -185011.8660 200.7657 -183.7163 -147.4799 528845.7903 -11.3387 -11.3870 PRESSURE: 87720 110.138 25.3896 -191.764 36.0804 4.4758 58.4787 -116.921 -25.7638 137.703 GPRESSURE: 87720 113.987 99.1562 -204.975 28.5114 60.8357 64.3437 -101.349 -15.1986 198.274 PRESSAVG: 87720 34.4 -31.8675 -87.6804 -13.9452 -49.4462 88.7287 -27.4207 -70.8779 39.0041 GPRESSAVG: 87720 32.708 -24.622 -92.9517 -8.47436 -47.5918 94.1784 -27.0379 -70.8486 38.8238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87720 CPU: 263.939, 0.00291414/step Wall: 263.939, 0.00291414/step, 0.000388552 hours remaining, 208.382812 MB of memory in use. ENERGY: 87720 574.8658 1631.2424 1879.0185 85.0049 -237172.9474 24854.6956 99.2230 0.0000 22960.0165 -185088.8807 200.5155 -208048.8971 -185021.3512 200.8359 84.1055 124.3655 528709.1488 7.9859 7.9800 PRESSURE: 87760 -124.26 -173.696 -173.693 -144.455 -144.006 -2.62195 -78.7207 66.8624 -231.382 GPRESSURE: 87760 -115.424 -129.315 -169.822 -108.66 -63.6746 14.2712 -22.1062 81.2546 -206.248 PRESSAVG: 87760 19.7586 36.3139 -85.23 56.9377 -13.8101 66.1281 9.30591 56.086 -40.2786 GPRESSAVG: 87760 23.7939 30.7048 -80.5486 64.2133 -18.731 57.9379 3.77683 61.637 -38.4812 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87760 CPU: 264.055, 0.00288984/step Wall: 264.055, 0.00288984/step, 0.000353202 hours remaining, 208.382812 MB of memory in use. ENERGY: 87760 575.6151 1608.8020 1902.1665 94.3794 -236767.8995 24501.1145 94.1506 0.0000 22939.5354 -185052.1358 200.3367 -207991.6712 -184976.6123 200.3446 -166.5492 -128.4489 528959.3157 -11.4434 -11.1395 PRESSURE: 87800 230.785 77.1275 -24.7728 42.4805 -98.2352 -107.645 23.0901 -20.0552 -13.3193 GPRESSURE: 87800 248.402 39.812 -51.0055 35.1082 -31.7653 -77.8911 45.7004 65.388 13.5189 PRESSAVG: 87800 78.1168 -9.30003 -69.5103 -5.38092 47.5361 -66.1469 18.4258 30.8217 -55.8575 GPRESSAVG: 87800 69.671 -13.362 -67.7077 -11.7583 53.8836 -63.7701 14.0825 28.3925 -53.9775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87800 CPU: 264.17, 0.00287494/step Wall: 264.17, 0.00287494/step, 0.000319438 hours remaining, 208.382812 MB of memory in use. ENERGY: 87800 568.3821 1636.1574 1897.5793 84.0240 -237007.5554 24746.2604 91.5035 0.0000 22977.8627 -185005.7860 200.6714 -207983.6487 -184935.2818 200.5982 39.7434 76.7184 528631.6029 23.2651 23.1924 PRESSURE: 87840 -132.259 68.7932 45.3953 55.4224 -102.293 -273.241 33.3752 -238.867 -286.803 GPRESSURE: 87840 -77.2164 28.2874 72.6259 49.2181 -104.065 -320.03 49.7631 -160.762 -226.491 PRESSAVG: 87840 -14.9092 107.169 0.209449 83.3035 27.0023 -137.974 17.9201 -71.2033 -174.919 GPRESSAVG: 87840 -9.27156 108.918 -0.904759 82.5574 23.0133 -134.136 27.8109 -75.3696 -175.186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87840 CPU: 264.286, 0.00290551/step Wall: 264.286, 0.00290551/step, 0.000290551 hours remaining, 208.382812 MB of memory in use. ENERGY: 87840 571.7437 1655.4731 1899.3211 100.1137 -236679.1191 24436.0947 90.6194 0.0000 22931.4873 -184994.2663 200.2664 -207925.7536 -184923.1392 200.9554 -173.7851 -135.9239 528934.2519 -54.2753 -53.8148 PRESSURE: 87880 176.746 -23.1419 -107.683 2.22872 -4.45916 -223.196 -103.978 -190.833 -142.803 GPRESSURE: 87880 218.447 -53.1153 -132.852 52.3633 10.1518 -202.51 -128.783 -131.761 -98.428 PRESSAVG: 87880 64.2253 49.9629 -25.7715 49.4043 50.605 -169.021 -51.1742 -143.031 -47.2999 GPRESSAVG: 87880 62.337 44.2866 -27.559 57.444 52.1886 -169.029 -54.4682 -129.843 -48.6922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87880 CPU: 264.402, 0.00289517/step Wall: 264.402, 0.00289517/step, 0.000257348 hours remaining, 208.382812 MB of memory in use. ENERGY: 87880 547.1311 1664.2587 1904.8063 88.3657 -236780.1732 24604.9331 95.3728 0.0000 22934.5644 -184940.7411 200.2933 -207875.3055 -184870.3768 200.6737 9.8277 43.3904 528143.5027 22.5102 21.9445 PRESSURE: 87920 -203.84 29.5809 40.5971 56.7368 -292.934 -61.6401 66.9363 40.0848 -177.482 GPRESSURE: 87920 -191.189 -11.7574 26.4171 109.069 -259.152 -109.945 8.7522 55.1165 -120.907 PRESSAVG: 87920 25.0072 70.8995 32.6295 105.162 -79.4016 -131.817 67.8133 -69.7133 -44.4837 GPRESSAVG: 87920 24.9887 66.6351 37.5408 105.973 -83.3077 -129.192 69.5323 -80.2883 -40.4299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87920 CPU: 264.517, 0.0028988/step Wall: 264.517, 0.0028988/step, 0.000225462 hours remaining, 208.382812 MB of memory in use. ENERGY: 87920 579.8763 1657.6199 1891.4123 86.1465 -236439.1258 24280.2596 90.7796 0.0000 22919.7721 -184933.2596 200.1641 -207853.0316 -184868.1450 200.9268 -224.7521 -190.4160 529213.3210 -32.9594 -32.9163 PRESSURE: 87960 -21.4987 -100.527 33.297 -61.3776 -88.5557 -302.726 -18.5048 -127.012 -38.2306 GPRESSURE: 87960 37.6787 -61.0964 -16.7382 -123.58 -57.3045 -280.552 -47.5067 -168.533 -19.9716 PRESSAVG: 87960 97.1994 -72.1698 -50.4695 -45.2891 -22.1344 -178.17 -67.9748 -20.1407 4.89484 GPRESSAVG: 87960 103.418 -63.9876 -56.0123 -48.6029 -24.1917 -180.696 -68.5676 -10.0307 1.62644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87960 CPU: 264.634, 0.00291095/step Wall: 264.634, 0.00291095/step, 0.000194063 hours remaining, 208.382812 MB of memory in use. ENERGY: 87960 558.6450 1632.5116 1891.0816 84.8082 -236927.2135 24664.7065 88.7693 0.0000 23068.2889 -184938.4024 201.4611 -208006.6913 -184868.2147 200.8725 -49.4284 -13.1991 528401.9456 26.6533 26.9510 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES PRESSURE: 88000 160.582 -139.96 -45.4272 -80.2735 -119.698 -181.332 25.1665 -168.436 54.4099 GPRESSURE: 88000 170.097 -106.731 -58.1728 -116.334 -66.9395 -128.014 -8.86043 -201.745 104.257 PRESSAVG: 88000 137.325 -104.539 -9.34829 -55.9784 -94.3454 -176.196 -20.0187 -75.2791 -89.7573 GPRESSAVG: 88000 133.337 -105.579 -9.94567 -53.7726 -87.9651 -189.36 -26.637 -83.4916 -92.2764 TIMING: 88000 CPU: 264.821, 0.00467816/step Wall: 264.821, 0.00467815/step, 0.000259897 hours remaining, 208.507812 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: 88000 540.8674 1620.6077 1889.5948 97.9455 -237065.4218 24763.6302 88.2664 0.0000 23095.3414 -184969.1683 201.6974 -208064.5097 -184898.9713 200.9909 31.7649 69.1382 528553.8416 -15.5927 -15.6347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88040 -60.5672 -102.783 -176.399 -68.5612 -11.0314 -27.5752 -85.6821 -116.134 80.4862 GPRESSURE: 88040 10.6266 -37.7318 -217.897 -82.4528 2.82194 -12.5761 -33.5786 -88.7342 110.022 PRESSAVG: 88040 87.7626 -185.859 -92.7064 -142.516 15.1113 -3.69096 5.60087 -53.6823 10.4942 GPRESSAVG: 88040 89.6652 -180.484 -95.6498 -156.264 10.7287 2.16287 7.35122 -50.0101 13.2035 TIMING: 88040 CPU: 265.013, 0.00479342/step Wall: 265.013, 0.00479342/step, 0.000213041 hours remaining, 208.507812 MB of memory in use. ENERGY: 88040 573.8055 1610.8427 1889.6640 92.5892 -236954.4656 24765.9924 89.7922 0.0000 23024.3283 -184907.4514 201.0772 -207931.7796 -184835.0999 200.6550 2.9625 41.1568 528404.0520 37.7894 37.8658 PRESSURE: 88080 -346.482 -116.332 75.5261 -55.706 12.5097 -44.6912 95.2232 -137.719 -98.906 GPRESSURE: 88080 -296.657 -55.0405 84.7019 -76.12 33.0981 -74.2951 88.4405 -91.0377 -56.8859 PRESSAVG: 88080 -46.247 -53.5236 -21.1538 4.99828 31.2729 5.29564 37.8739 -95.1986 -60.1069 GPRESSAVG: 88080 -49.8011 -55.2002 -16.2951 3.55364 28.4359 11.4497 41.8839 -97.7108 -53.6178 TIMING: 88080 CPU: 265.129, 0.00290556/step Wall: 265.129, 0.00290556/step, 9.68521e-05 hours remaining, 208.507812 MB of memory in use. ENERGY: 88080 549.4998 1638.1956 1911.4615 90.9673 -236415.4981 24313.2825 88.5156 0.0000 22988.7631 -184834.8127 200.7666 -207823.5758 -184759.3649 200.8155 -144.2930 -106.8148 529361.2011 -25.0270 -24.9943 PRESSURE: 88120 -59.1603 -31.7321 -43.1721 -12.1214 163.308 81.7623 -88.4393 21.8788 -141.531 GPRESSURE: 88120 -0.411718 -67.8261 -71.4218 -7.70535 213.125 20.7183 -115.897 80.7785 -130.524 PRESSAVG: 88120 -54.8134 -100.827 -9.22245 -72.3717 98.369 -46.0116 -33.1371 -129.063 18.5434 GPRESSAVG: 88120 -51.5274 -98.0783 -12.3164 -67.1828 102.309 -53.9612 -37.9779 -128.779 12.0574 TIMING: 88120 CPU: 265.244, 0.00288297/step Wall: 265.244, 0.00288297/step, 6.4066e-05 hours remaining, 208.507812 MB of memory in use. ENERGY: 88120 578.4339 1647.9309 1902.1039 94.7654 -236988.4411 24712.4168 87.1938 0.0000 23151.6353 -184813.9610 202.1890 -207965.5963 -184741.8392 201.6638 -12.4613 27.3966 528219.9521 20.6997 20.9465 LDB: ============= START OF LOAD BALANCING ============== 269.011 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 269.011 LDB: =============== DONE WITH MIGRATION ================ 269.013 PRESSURE: 88160 24.3699 42.9676 219.568 113.781 137.779 28.3507 190.192 -39.4719 170.445 GPRESSURE: 88160 43.3819 -30.1451 124.344 145.89 188.258 -4.04369 214.871 -48.8647 205.211 PRESSAVG: 88160 117.179 -51.5243 61.6157 2.32214 -74.8728 83.3722 21.932 27.3304 3.55078 GPRESSAVG: 88160 113.496 -57.3658 55.9369 5.70948 -72.8234 92.5565 25.0955 20.9016 4.13826 TIMING: 88160 CPU: 265.362, 0.00294412/step Wall: 265.362, 0.00294412/step, 3.27124e-05 hours remaining, 208.382812 MB of memory in use. ENERGY: 88160 576.7309 1619.7271 1894.9500 78.3212 -236766.1832 24768.1346 94.4454 0.0000 22938.7949 -184795.0791 200.3302 -207733.8740 -184724.7104 201.1804 110.8644 145.6168 527862.8113 15.2858 14.9369 PRESSURE: 88200 59.9718 -157.952 -113.662 -92.4469 -111.61 -165.933 -86.0729 -186.197 8.90487 GPRESSURE: 88200 88.4531 -87.0685 -119.975 -145.595 -21.5838 -180.198 -136.689 -195.577 6.49338 PRESSAVG: 88200 -187.546 -79.668 -23.9684 -23.0241 6.50312 -31.8663 -27.7109 -84.7391 107.914 GPRESSAVG: 88200 -189.425 -74.3399 -11.2287 -30.0272 9.14369 -31.8613 -34.6653 -77.7261 107.562 TIMING: 88200 CPU: 265.478, 0.00288691/step Wall: 265.478, 0.00288692/step, 0 hours remaining, 208.382812 MB of memory in use. ENERGY: 88200 559.4372 1639.4800 1911.9583 89.9382 -236550.9647 24512.2162 90.5180 0.0000 23011.9707 -184735.4461 200.9693 -207747.4168 -184664.9545 200.7503 -14.2443 24.4542 527831.1001 -24.3762 -24.2400 TCL: Setting parameter langevintemp to 206 TCL: Setting parameter langevinpistontemp to 206 TCL: Running for 600 steps PRESSURE: 88200 62.2527 -156.745 -115.942 -91.2399 -114.466 -164.231 -88.3527 -184.494 12.3792 GPRESSURE: 88200 89.1299 -86.5551 -119.639 -145.081 -21.9131 -180.259 -136.353 -195.638 6.8308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 88200 559.4372 1639.4800 1911.9583 89.9382 -236550.9652 24512.2162 90.5180 0.0000 23011.2746 -184736.1427 200.9632 -207747.4173 -184669.3533 200.9632 -13.2780 24.6825 527831.1001 -13.2780 24.6825 PRESSURE: 88240 -25.0833 33.4684 101.951 84.1202 -60.9397 -113.811 68.1738 -164.117 108.917 GPRESSURE: 88240 -8.57723 -64.637 119.567 170.401 -12.2183 -124.711 -11.6816 -167.038 142.751 PRESSAVG: 88240 85.7575 -75.5369 -39.3524 -13.32 -35.3976 -137.609 -35.3444 -157.313 -16.2063 GPRESSAVG: 88240 87.5433 -71.8217 -49.086 -10.6754 -35.8885 -138.931 -23.2034 -162.694 -18.1566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88240 CPU: 265.601, 0.00292834/step Wall: 265.601, 0.00292834/step, 0.00045552 hours remaining, 208.382812 MB of memory in use. ENERGY: 88240 585.4881 1629.9372 1898.9788 88.7980 -236534.1438 24579.2104 88.4175 0.0000 23005.8764 -184657.4374 200.9160 -207663.3137 -184592.6538 201.3394 7.6312 40.6519 527792.5404 11.3846 11.1661 LDB: ============= START OF LOAD BALANCING ============== 269.309 LDB: Largest compute 4827 load 0.028194 is 24.0% of average load 0.117241 LDB: Average compute 0.001717 is 1.5% of average load 0.117241 LDB: TIME 269.311 LOAD: AVG 0.117241 MAX 0.167305 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.383 MB LDB: TIME 269.311 LOAD: AVG 0.117241 MAX 0.167305 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 269.311 LOAD: AVG 0.117241 MAX 0.167305 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 269.313 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 269.317 PRESSURE: 88280 -17.9712 73.8868 -48.6008 47.1781 305.728 -163.332 -132.639 -193.891 -77.7382 GPRESSURE: 88280 40.51 63.9508 27.995 65.711 313.082 -158.862 -122.532 -198.309 -28.9619 PRESSAVG: 88280 -52.8396 89.6269 -44.6423 103.862 61.5998 -216.937 -110.547 -276.373 -3.47711 GPRESSAVG: 88280 -50.3184 82.5271 -34.0686 107.704 56.69 -219.919 -114.779 -277.04 -0.828558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88280 CPU: 265.728, 0.00317242/step Wall: 265.728, 0.00317242/step, 0.000458239 hours remaining, 208.894531 MB of memory in use. ENERGY: 88280 564.9525 1635.6715 1886.6405 93.8539 -236802.6746 24808.3937 85.4311 0.0000 23129.9831 -184597.7484 201.9999 -207727.7315 -184526.9320 201.6617 70.0063 108.2101 528209.7131 1.7610 1.8477 PRESSURE: 88320 181.757 -44.4068 78.8293 -104.737 -17.1616 -65.3246 -15.3322 -38.2064 -200.394 GPRESSURE: 88320 210.248 -55.8549 126.71 -82.4245 16.3008 1.13509 -22.1907 -59.2078 -135.803 PRESSAVG: 88320 106.651 -50.5339 103.471 -95.7783 8.64103 -116.775 21.7115 -112.618 -96.4047 GPRESSAVG: 88320 103.011 -52.2663 110.113 -95.2696 9.59879 -122.172 14.3543 -106.754 -93.4507 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88320 CPU: 265.846, 0.00294864/step Wall: 265.846, 0.00294864/step, 0.000393152 hours remaining, 208.894531 MB of memory in use. ENERGY: 88320 557.1560 1652.7241 1895.0089 82.1749 -236586.9047 24627.9262 84.1942 0.0000 23143.8986 -184543.8218 202.1214 -207687.7204 -184473.5657 201.9771 -11.9331 30.2488 528801.6901 6.2959 6.3865 PRESSURE: 88360 23.7492 50.2135 28.6254 -4.56786 121.993 177.316 -12.7205 130.973 -131.642 GPRESSURE: 88360 89.1086 68.6991 116.639 -12.3107 174.608 175.403 -13.259 81.1628 -121.17 PRESSAVG: 88360 37.4219 100.031 85.8588 41.7276 127.13 63.6145 18.6332 80.4916 -120.554 GPRESSAVG: 88360 42.2633 98.0905 77.6895 50.8771 127.112 69.6617 20.7966 80.5385 -124.292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88360 CPU: 265.964, 0.00295295/step Wall: 265.964, 0.00295295/step, 0.000360917 hours remaining, 208.894531 MB of memory in use. ENERGY: 88360 544.6363 1642.9547 1904.7065 90.0741 -236601.9904 24632.3069 89.6872 0.0000 23144.6540 -184552.9706 202.1280 -207697.6247 -184481.6257 201.8320 4.7002 47.5152 528389.8431 14.6661 15.0278 PRESSURE: 88400 24.9089 136.198 63.8519 69.9977 -115.756 32.8858 -21.8357 -158.976 -109.361 GPRESSURE: 88400 15.475 134.355 64.5423 8.33644 -62.6304 -9.45478 -33.484 -91.5498 -39.9729 PRESSAVG: 88400 29.9494 -30.4498 74.1204 -96.6466 48.0838 11.7833 6.63175 -120.123 -72.2095 GPRESSAVG: 88400 22.0453 -19.1724 76.3198 -109.612 51.1263 12.9049 3.09005 -120.702 -66.3426 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88400 CPU: 266.081, 0.00291983/step Wall: 266.081, 0.00291983/step, 0.000324425 hours remaining, 208.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88400 552.9552 1627.2264 1903.2045 80.3022 -236378.1069 24354.3334 94.1431 0.0000 23170.8134 -184595.1288 202.3565 -207765.9422 -184522.6045 202.0787 -66.7361 -29.0428 528673.1419 1.9412 2.2764 PRESSURE: 88440 -260.531 26.0292 -14.9701 -5.78272 47.9015 111.839 -19.7811 -118.987 94.8624 GPRESSURE: 88440 -216.972 -36.5174 37.7548 1.60789 83.1103 73.4902 3.75777 -115.724 132.928 PRESSAVG: 88440 -104.831 57.844 56.9968 7.51539 57.7416 125.088 2.97792 -85.2559 -55.0685 GPRESSAVG: 88440 -96.5654 48.43 54.5742 9.07548 55.7066 128.493 11.5547 -86.6059 -60.3479 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88440 CPU: 266.198, 0.00293495/step Wall: 266.198, 0.00293495/step, 0.000293495 hours remaining, 208.894531 MB of memory in use. ENERGY: 88440 563.8213 1609.8139 1906.1008 93.9512 -236466.7182 24538.5625 92.6378 0.0000 23013.6814 -184648.1494 200.9842 -207661.8308 -184575.3823 201.4000 -39.2559 -0.3115 528321.0919 -34.0526 -33.7356 PRESSURE: 88480 -132.029 44.5842 -22.4553 69.0165 115.322 35.4213 26.0955 -60.426 -120.7 GPRESSURE: 88480 -99.0922 40.0396 -65.464 93.7526 145.273 70.4089 79.1898 -60.0572 -72.4427 PRESSAVG: 88480 -47.6753 51.9394 -160.767 45.2271 69.6486 53.8067 -123.394 -119.072 18.2928 GPRESSAVG: 88480 -47.5596 57.7914 -169.752 53.9341 70.169 55.3618 -122.531 -122.804 19.0601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88480 CPU: 266.317, 0.00295183/step Wall: 266.317, 0.00295183/step, 0.000262385 hours remaining, 208.894531 MB of memory in use. ENERGY: 88480 554.2180 1653.9877 1894.1810 86.7200 -236335.6304 24472.1115 89.4872 0.0000 23016.5884 -184568.3366 201.0096 -207584.9250 -184500.7055 201.7939 -45.8023 -8.7541 528696.6232 13.4220 13.8898 PRESSURE: 88520 -292.262 -6.07315 -106.302 50.2742 219.402 -20.5933 -40.3397 -16.1323 -79.4096 GPRESSURE: 88520 -264.533 28.1992 -126.25 40.1211 226.669 -0.0622255 40.1823 -45.2857 -8.57742 PRESSAVG: 88520 -63.4507 -93.3563 -40.7046 -44.5306 113.417 -12.1717 24.2691 -46.3374 -18.6445 GPRESSAVG: 88520 -62.2939 -91.0158 -36.9559 -48.2059 117.625 -22.2167 23.1501 -36.2781 -22.8409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88520 CPU: 266.433, 0.00291056/step Wall: 266.433, 0.00291056/step, 0.000226377 hours remaining, 208.894531 MB of memory in use. ENERGY: 88520 583.1822 1575.6353 1917.0366 89.6787 -236491.9068 24595.5516 89.5922 0.0000 23066.9846 -184574.2454 201.4497 -207641.2301 -184505.3678 201.8120 -50.7565 -15.4804 528671.1111 10.4404 10.8299 PRESSURE: 88560 13.7943 -58.274 2.76554 -10.2001 102.006 -56.9615 85.232 -114.7 -26.2256 GPRESSURE: 88560 17.9367 -45.6576 -35.3266 -3.94632 163.654 11.6666 94.227 -72.359 13.1534 PRESSAVG: 88560 -126.92 1.74372 -21.5142 59.809 184.924 -6.84381 45.9087 -27.7701 -21.9417 GPRESSAVG: 88560 -128.334 0.441082 -19.261 63.2363 185.044 0.118101 50.5636 -36.8549 -23.1999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88560 CPU: 266.549, 0.00290607/step Wall: 266.549, 0.00290607/step, 0.000193738 hours remaining, 208.894531 MB of memory in use. ENERGY: 88560 545.6794 1666.7302 1886.1590 81.4984 -236457.5853 24569.4329 98.5407 0.0000 23098.7567 -184510.7879 201.7272 -207609.5446 -184437.0538 201.6322 29.8582 64.9147 528681.0365 12.0207 11.1702 PRESSURE: 88600 -61.5139 64.7635 21.9974 100.592 14.4187 -86.0851 111.268 -125.895 -383.268 GPRESSURE: 88600 -20.4383 31.6775 17.2039 118.746 51.9386 -121.113 77.5805 -100.657 -358.432 PRESSAVG: 88600 -6.32731 -58.8359 -9.98236 -19.2575 3.5733 -72.1347 80.6923 -126.012 -31.6566 GPRESSAVG: 88600 -8.86514 -57.9516 -11.7722 -25.7981 -1.70431 -68.7056 80.7456 -126.818 -24.819 TIMING: 88600 CPU: 266.665, 0.00290115/step Wall: 266.665, 0.00290115/step, 0.000161175 hours remaining, 208.894531 MB of memory in use. ENERGY: 88600 560.7392 1648.5572 1903.3053 88.3658 -236042.6914 24330.1083 98.7868 0.0000 22986.4362 -184426.3926 200.7463 -207412.8287 -184357.4259 201.3503 -143.4544 -108.9772 528314.4040 -11.4702 -11.7962 PRESSURE: 88640 19.3946 -70.0876 -170.926 -97.3222 109.353 -1.13768 -112.561 27.1396 86.9288 GPRESSURE: 88640 108.727 -28.7328 -227.82 -134.788 104.291 -49.645 -45.473 75.6559 114.024 PRESSAVG: 88640 -30.6667 59.2814 -95.7992 78.7903 127.372 0.591573 -16.3131 -10.6384 -124.577 GPRESSAVG: 88640 -30.5431 51.4931 -90.4428 87.0362 129.101 -4.47362 -19.268 -7.88789 -125.588 TIMING: 88640 CPU: 266.78, 0.00287984/step Wall: 266.78, 0.00287984/step, 0.000127993 hours remaining, 208.894531 MB of memory in use. ENERGY: 88640 545.4435 1610.8077 1905.4907 90.2548 -236534.2691 24658.3701 94.0767 0.0000 23239.2713 -184390.5542 202.9543 -207629.8255 -184320.6660 202.0859 71.8922 109.0142 527170.6071 -9.2905 -9.0099 PRESSURE: 88680 -113.824 193.293 -270.292 151.662 120.584 -71.1129 -168.87 27.418 -242.841 GPRESSURE: 88680 -51.1666 144.401 -263.081 209.795 108.704 -123.208 -198.841 88.7667 -176.105 PRESSAVG: 88680 18.0232 23.4649 -71.1182 -23.5836 40.8965 -35.8145 -4.3276 23.1549 -30.5306 GPRESSAVG: 88680 16.6513 27.0495 -74.2271 -31.5709 43.034 -36.8915 -7.89091 26.0362 -32.3679 TIMING: 88680 CPU: 266.897, 0.00291346/step Wall: 266.897, 0.00291346/step, 9.71153e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 88680 561.7592 1636.0092 1877.2969 82.2423 -236188.4122 24476.7053 101.8488 0.0000 23120.9583 -184331.5922 201.9211 -207452.5505 -184262.7531 202.3857 -78.6936 -39.5226 527533.1052 9.4630 9.1058 PRESSURE: 88720 -104.98 -37.5082 -20.8075 -87.154 148.063 -155.075 101.652 -38.558 65.091 GPRESSURE: 88720 -94.3048 11.1255 33.6093 -139.673 230.999 -89.9565 84.637 -84.7187 67.6336 PRESSAVG: 88720 -144.509 100.449 -119.589 53.7215 115.601 -126.842 2.24741 -6.03118 19.3093 GPRESSAVG: 88720 -144.379 108.7 -116.611 47.4016 113.525 -117.031 -2.1679 -17.3255 21.2045 TIMING: 88720 CPU: 267.014, 0.00293467/step Wall: 267.014, 0.00293467/step, 6.52148e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 88720 569.3411 1637.8867 1918.1067 91.7646 -236393.8577 24608.7180 98.9137 0.0000 23130.0885 -184339.0383 202.0008 -207469.1268 -184269.5028 202.4188 36.0579 68.1091 527065.4486 -3.1995 -3.2166 PRESSURE: 88760 -280.12 -54.5988 -186.727 -65.3593 -220.474 27.3944 -126.758 106.831 -68.6738 GPRESSURE: 88760 -218.308 2.60526 -194.204 -109.339 -198.423 -16.1204 -90.4086 140.459 -41.0512 PRESSAVG: 88760 70.237 -70.1813 -44.4596 -99.9796 9.32137 -110.461 46.0786 -6.84662 -43.8569 GPRESSAVG: 88760 75.1721 -75.7428 -51.8156 -93.0325 6.8876 -108.666 55.8929 -2.86192 -47.3882 TIMING: 88760 CPU: 267.131, 0.00291794/step Wall: 267.131, 0.00291794/step, 3.24216e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 88760 582.0589 1607.0114 1916.1638 87.9212 -235964.6440 24172.3206 84.8754 0.0000 23230.9019 -184283.3908 202.8812 -207514.2927 -184206.9462 202.2266 -189.7562 -152.5941 527255.3450 11.9005 11.5572 PRESSURE: 88800 118.487 128.006 -62.436 159.473 129.311 -83.9231 32.1734 -115.124 167.767 GPRESSURE: 88800 93.4115 189.239 -79.8021 80.8041 209.723 -23.1463 50.6349 -106.225 219.865 PRESSAVG: 88800 -111.02 68.371 -261.498 78.7202 41.1526 -7.10726 -183.06 1.13664 81.1023 GPRESSAVG: 88800 -116.938 72.3181 -261.391 73.501 44.3166 -16.6937 -189.48 4.98781 84.0349 TIMING: 88800 CPU: 267.246, 0.00287072/step Wall: 267.246, 0.00287072/step, 0 hours remaining, 208.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88800 539.5155 1628.5148 1872.6057 100.3416 -236252.4610 24581.8337 89.9422 0.0000 23284.2849 -184155.4227 203.3475 -207439.7076 -184082.9578 201.8651 138.5217 174.3332 527215.6721 3.7449 3.8044 TCL: Setting parameter langevintemp to 207 TCL: Setting parameter langevinpistontemp to 207 TCL: Running for 600 steps PRESSURE: 88800 117.502 129.423 -59.1142 160.891 129.551 -85.2999 35.4951 -116.501 166.836 GPRESSURE: 88800 93.9377 189.357 -80.0924 80.9219 209.771 -23.7223 50.3445 -106.801 219.586 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 539.5155 1628.5148 1872.6057 100.3416 -236252.4611 24581.8337 89.9422 0.0000 23283.5914 -184156.1163 203.3414 -207439.7077 -184086.1020 203.3414 137.9630 174.4315 527215.6721 137.9630 174.4315 PRESSURE: 88840 -300.428 47.2504 -207.537 129.193 282.186 -139.332 -127.878 -133.519 176.037 GPRESSURE: 88840 -226.086 39.2614 -185.548 157.608 271.582 -76.378 -142.257 -139.431 215.166 PRESSAVG: 88840 -134.181 61.8647 -52.421 112.858 158.903 -14.6617 23.535 -20.9193 26.3193 GPRESSAVG: 88840 -132.531 56.561 -52.624 109.088 156.853 -14.1543 23.4228 -16.0017 26.4348 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88840 CPU: 267.368, 0.00289144/step Wall: 267.368, 0.00289144/step, 0.00044978 hours remaining, 208.894531 MB of memory in use. ENERGY: 88840 557.0710 1661.6657 1895.0681 85.8024 -235943.9493 24351.4242 96.0115 0.0000 23221.8499 -184075.0564 202.8022 -207296.9063 -184003.9185 202.9626 52.5982 86.8875 527819.2805 17.0137 16.9189 PRESSURE: 88880 176.118 -35.1593 -89.6366 97.3988 21.04 -36.6858 -27.5655 -79.2068 -64.1647 GPRESSURE: 88880 189.525 -73.6679 -110.731 92.2312 65.7707 -138.079 99.5029 -22.5072 -13.094 PRESSAVG: 88880 -64.3605 -15.9011 -155.395 95.183 -1.40539 -63.8827 -81.5042 -78.64 95.0509 GPRESSAVG: 88880 -65.5849 -12.8041 -151.199 93.3817 -2.25072 -59.2571 -77.0764 -88.5408 96.9759 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88880 CPU: 267.484, 0.0028824/step Wall: 267.484, 0.0028824/step, 0.000416347 hours remaining, 208.894531 MB of memory in use. ENERGY: 88880 557.7499 1603.5598 1926.2118 83.5245 -236085.3480 24436.0127 94.5131 0.0000 23317.7252 -184066.0510 203.6395 -207383.7762 -183995.4488 203.8951 44.3310 80.7340 527426.5548 9.7617 9.7134 PRESSURE: 88920 -448.99 -16.9316 -137.129 162.522 3.73705 41.6989 -108.411 39.0337 -297.037 GPRESSURE: 88920 -395.034 44.0155 -205.125 147.926 40.138 -18.0155 -138.599 22.7109 -285.85 PRESSAVG: 88920 -19.2781 -79.2242 -172.576 82.9275 23.6851 -195.877 -119.974 -214.466 -18.3207 GPRESSAVG: 88920 -20.5974 -81.0633 -177.248 95.7072 24.8417 -203.998 -122.764 -210.031 -18.133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88920 CPU: 267.6, 0.00291576/step Wall: 267.6, 0.00291576/step, 0.000388768 hours remaining, 208.894531 MB of memory in use. ENERGY: 88920 563.8256 1620.5111 1898.6442 89.1078 -235708.1042 24132.0033 102.2499 0.0000 23254.1757 -184047.5865 203.0845 -207301.7622 -183974.1257 202.8865 -247.4302 -213.5822 528790.6325 -4.6379 -4.6296 PRESSURE: 88960 -179.488 -56.9907 42.7762 52.0522 -71.7484 7.96263 21.004 -55.6008 153.841 GPRESSURE: 88960 -132.049 -40.6222 52.6267 -20.7264 16.3454 9.61864 59.1536 -36.6801 133.64 PRESSAVG: 88960 -98.691 -95.3522 -82.6021 52.6425 46.535 132.07 -85.6595 78.752 23.5293 GPRESSAVG: 88960 -97.9678 -91.2847 -76.1561 47.9819 48.0025 141.947 -82.2214 78.2301 21.2429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88960 CPU: 267.716, 0.00288471/step Wall: 267.716, 0.00288471/step, 0.000352576 hours remaining, 208.894531 MB of memory in use. ENERGY: 88960 577.8160 1613.6777 1911.2972 88.5769 -235996.4328 24396.0911 94.7377 0.0000 23260.4964 -184053.7397 203.1397 -207314.2362 -183981.1337 203.6157 -32.4652 5.9787 527477.6716 -9.5423 -9.5741 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89000 53.3966 16.0938 29.3746 69.7846 40.0226 78.6779 35.5382 12.1495 -248.297 GPRESSURE: 89000 46.5341 71.1768 19.5943 77.3589 121.364 44.1182 65.4599 -1.51074 -212.104 PRESSAVG: 89000 -34.9689 -14.7169 59.7749 60.4122 101.426 13.697 40.9584 -50.1363 -69.1244 GPRESSAVG: 89000 -36.7427 -19.3915 64.8691 63.7979 98.9105 7.27522 24.6871 -56.9279 -65.0117 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89000 CPU: 267.907, 0.00479252/step Wall: 267.907, 0.00479252/step, 0.000532502 hours remaining, 209.019531 MB of memory in use. ENERGY: 89000 564.0915 1618.1896 1909.3683 90.2417 -235999.2305 24324.0419 93.6443 0.0000 23300.6831 -184098.9702 203.4907 -207399.6533 -184020.5281 203.0467 -51.6260 -14.7353 527384.8186 -0.8892 -0.9480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 PRESSURE: 89040 -76.1089 142.443 -17.4792 121.742 37.9812 -12.272 78.368 -124.2 71.6985 GPRESSURE: 89040 -47.2293 127.057 -72.8449 161.186 81.1037 83.1967 133.241 -173.225 112.523 PRESSAVG: 89040 18.0884 110.315 -42.8399 136.091 58.4671 98.1761 12.2395 15.4531 1.75493 GPRESSAVG: 89040 17.1011 111.07 -51.4897 139.96 57.5753 104.57 27.6519 12.2791 4.16638 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89040 CPU: 268.07, 0.0040659/step Wall: 268.07, 0.0040659/step, 0.00040659 hours remaining, 209.019531 MB of memory in use. ENERGY: 89040 562.7018 1658.9035 1900.7003 91.6016 -236183.0687 24510.5724 94.8969 0.0000 23284.2696 -184079.4226 203.3473 -207363.6922 -184011.8141 202.5621 11.1903 48.7993 526920.0445 26.1035 26.2809 PRESSURE: 89080 -13.8496 110.945 -16.1651 50.1596 -202.141 155.399 135.995 81.4839 -361.338 GPRESSURE: 89080 8.39774 60.6792 -51.4818 76.9106 -135.263 132.904 123.571 114.862 -343.555 PRESSAVG: 89080 -14.2855 139.207 -47.8416 79.4089 36.8337 176.56 91.9558 74.6658 57.694 GPRESSAVG: 89080 -12.6283 133.666 -51.8021 75.2053 36.4506 168.963 98.5748 83.3927 57.6002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89080 CPU: 268.185, 0.00287289/step Wall: 268.185, 0.00287289/step, 0.000255368 hours remaining, 209.019531 MB of memory in use. ENERGY: 89080 580.0752 1662.2955 1881.6023 90.2641 -235921.7103 24190.4265 99.6375 0.0000 23379.8371 -184037.5720 204.1819 -207417.4091 -183969.1607 203.9980 -192.4429 -156.8066 527455.2789 26.7474 27.1408 PRESSURE: 89120 -142.843 -76.257 -271.804 -91.7719 -59.5412 -80.1939 -137.363 -132.578 134.899 GPRESSURE: 89120 -87.7325 -91.7874 -366.881 -30.818 -13.8838 -35.991 -123.276 -122.857 145.403 PRESSAVG: 89120 30.7431 0.459086 -160.46 -26.0969 20.7978 115.208 -18.4673 64.9412 -68.6759 GPRESSAVG: 89120 35.6738 -1.2696 -156.115 -21.815 15.645 112.585 -23.0905 64.2648 -68.0878 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89120 CPU: 268.3, 0.00288871/step Wall: 268.3, 0.00288871/step, 0.000224677 hours remaining, 209.019531 MB of memory in use. ENERGY: 89120 556.8954 1662.0998 1903.9954 81.4620 -235800.5983 24336.7876 95.0497 0.0000 23158.0292 -184006.2791 202.2448 -207164.3083 -183935.0798 203.2977 -22.4951 14.5955 527948.8333 -5.7117 -5.5897 PRESSURE: 89160 -54.0264 102.087 -223.09 64.099 200.884 -41.1621 -82.4881 -18.2126 273.724 GPRESSURE: 89160 -72.642 126.807 -141.121 11.1773 249.096 -37.8236 -163.899 -71.6221 348.918 PRESSAVG: 89160 -89.9595 26.0557 -174.031 -0.363863 84.7849 7.81242 -34.0925 -14.1439 74.7734 GPRESSAVG: 89160 -92.1676 35.227 -169.747 0.950911 93.5846 12.6462 -41.6058 -12.8701 68.2899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89160 CPU: 268.418, 0.00292966/step Wall: 268.418, 0.00292966/step, 0.000195311 hours remaining, 209.019531 MB of memory in use. ENERGY: 89160 557.0327 1597.9509 1898.9440 91.6596 -236048.4937 24441.3345 91.0867 0.0000 23396.1502 -183974.3350 204.3244 -207370.4852 -183902.8078 203.8089 140.1938 175.1240 527647.8519 23.1996 23.2356 PRESSURE: 89200 17.6034 60.3638 -63.2265 29.0934 -95.0181 22.2139 62.7693 56.8428 51.8399 GPRESSURE: 89200 44.2879 68.2109 -57.5161 60.4014 -86.7452 117.33 94.9417 -5.60453 123.875 PRESSAVG: 89200 -163.295 47.6686 -143.219 6.00441 -88.0473 -83.07 -14.0073 -41.8776 216.687 GPRESSAVG: 89200 -163.852 46.0071 -141.673 6.1235 -88.8346 -77.6745 -11.6001 -33.1788 216.236 TIMING: 89200 CPU: 268.534, 0.0029182/step Wall: 268.534, 0.0029182/step, 0.000162122 hours remaining, 209.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 89200 585.0998 1626.5404 1906.9968 79.0831 -235916.0013 24312.7347 92.7791 0.0000 23303.7836 -184008.9838 203.5177 -207312.7674 -183939.8416 203.9772 -8.5249 27.1392 528003.6956 -11.5518 -12.1500 PRESSURE: 89240 41.3271 109.915 -201.052 107.079 -59.9463 48.9556 -188.452 41.6736 32.1494 GPRESSURE: 89240 10.9266 138.049 -193.551 92.5134 41.6426 47.3353 -132.861 43.0424 77.378 PRESSAVG: 89240 -81.0309 52.3753 -94.5925 35.0231 26.9907 -6.20149 -7.60177 -1.72412 96.3498 GPRESSAVG: 89240 -80.8287 48.6322 -96.084 32.421 20.8561 -6.32815 -7.27607 -6.81301 103.101 TIMING: 89240 CPU: 268.649, 0.00287237/step Wall: 268.649, 0.00287237/step, 0.000127661 hours remaining, 209.019531 MB of memory in use. ENERGY: 89240 565.8122 1628.5266 1900.2543 91.8132 -235849.3682 24287.8371 92.8988 0.0000 23323.8154 -183958.4104 203.6927 -207282.2259 -183885.0959 203.1655 4.5101 43.3157 527836.3890 14.1032 14.3761 PRESSURE: 89280 -117.523 -72.2494 -23.7933 -72.7515 8.71987 29.4628 -156.365 15.3371 30.8931 GPRESSURE: 89280 -36.4635 -78.0584 -39.9428 -39.2568 50.6489 82.2589 -119.678 -39.0636 25.418 PRESSAVG: 89280 -13.7704 2.70634 16.4105 8.71024 0.381462 69.9139 -56.4082 63.401 18.3814 GPRESSAVG: 89280 -13.1638 2.78873 9.27473 4.41441 6.98471 63.2113 -51.3138 60.8472 9.42813 TIMING: 89280 CPU: 268.765, 0.00288191/step Wall: 268.765, 0.00288191/step, 9.60637e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 89280 562.9386 1633.9181 1897.2981 84.7392 -235960.8989 24334.5817 92.0319 0.0000 23380.8841 -183974.5072 204.1911 -207355.3912 -183903.7252 203.4552 -25.9698 13.2011 527862.2988 1.6642 1.0830 PRESSURE: 89320 -422.141 -57.2893 18.4874 -41.6122 -58.5373 -14.1633 -77.4081 16.2029 -202.371 GPRESSURE: 89320 -322.871 -112.251 79.7727 2.73255 -56.2898 5.59718 -10.5102 47.3955 -192.958 PRESSAVG: 89320 -191.069 8.51245 37.1302 10.7068 80.7515 42.3176 -91.6167 43.7778 147.981 GPRESSAVG: 89320 -187.594 15.8161 36.6234 6.11204 78.4343 46.1681 -96.2141 35.6466 146.876 TIMING: 89320 CPU: 268.881, 0.00292254/step Wall: 268.881, 0.00292254/step, 6.49454e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 89320 562.4030 1635.6442 1897.5402 91.4592 -235775.4158 24182.9428 97.2115 0.0000 23305.1959 -184003.0191 203.5301 -207308.2150 -183929.8924 203.7544 -227.6833 -190.7062 528324.4135 12.5543 12.5722 PRESSURE: 89360 -14.8847 -69.2013 -96.662 -0.12284 -34.3591 62.8777 -94.1955 46.2181 -22.9908 GPRESSURE: 89360 57.376 -77.3571 -25.3654 30.2131 -20.3145 93.5606 -124.642 1.75345 -7.38738 PRESSAVG: 89360 -83.738 -59.0771 18.4768 -18.8375 6.92353 40.8844 -40.4026 47.4841 67.4098 GPRESSAVG: 89360 -87.9931 -60.917 23.5309 -10.0998 7.89499 33.4827 -45.2482 55.6211 70.2473 TIMING: 89360 CPU: 268.997, 0.0028787/step Wall: 268.997, 0.0028787/step, 3.19855e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 89360 530.3356 1637.3048 1889.3746 87.6827 -235815.6394 24313.3508 99.4167 0.0000 23254.7936 -184003.3805 203.0899 -207258.1741 -183928.6721 202.6865 -24.0782 9.8914 528179.4636 -3.1349 -3.2836 PRESSURE: 89400 -30.9763 -161.356 -321.863 -66.2135 19.4179 -30.6615 -187.662 -23.4822 -97.2341 GPRESSURE: 89400 -30.2455 -213.197 -322.094 -79.4703 110.771 -91.4938 -257.407 71.281 -89.4112 PRESSAVG: 89400 55.6646 -80.6686 -110.663 9.48044 -112.034 19.0824 -34.3904 27.2428 116.65 GPRESSAVG: 89400 56.2056 -79.7461 -111.462 6.3858 -113.412 22.8498 -28.25 26.3074 118.247 TIMING: 89400 CPU: 269.111, 0.00286039/step Wall: 269.111, 0.00286039/step, 0 hours remaining, 209.019531 MB of memory in use. ENERGY: 89400 585.4699 1622.4777 1901.0665 98.7652 -235895.4836 24332.8262 96.6500 0.0000 23288.3951 -183969.8330 203.3833 -207258.2281 -183900.2938 202.8582 -36.2642 -2.9618 528308.2258 20.0936 20.3469 TCL: Setting parameter langevintemp to 208 TCL: Setting parameter langevinpistontemp to 208 TCL: Running for 600 steps PRESSURE: 89400 -29.969 -160.465 -322.742 -65.3223 22.5489 -29.4627 -188.541 -22.2831 -98.9069 GPRESSURE: 89400 -30.5964 -213.506 -322.01 -79.7794 111.018 -91.6779 -257.323 71.0972 -89.8389 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 89400 585.4699 1622.4777 1901.0665 98.7652 -235895.4834 24332.8261 96.6500 0.0000 23287.6952 -183970.5327 203.3772 -207258.2279 -183899.9922 203.3772 -35.4423 -3.1393 528308.2258 -35.4423 -3.1393 PRESSURE: 89440 -27.4366 1.01958 -335.453 64.1972 179.115 101.594 -171.801 -42.2596 -185.61 GPRESSURE: 89440 5.29598 -35.4191 -346.841 80.2872 196.428 31.1168 -161.903 -81.0073 -115.729 PRESSAVG: 89440 -37.3823 -46.0073 -326.683 38.4252 92.1336 45.9538 -167.559 -21.9127 -82.7253 GPRESSAVG: 89440 -41.523 -42.7969 -319.014 36.7949 99.5932 44.687 -174.063 -24.8531 -84.6647 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89440 CPU: 269.234, 0.00290619/step Wall: 269.234, 0.00290619/step, 0.000452075 hours remaining, 209.019531 MB of memory in use. ENERGY: 89440 558.7081 1598.3843 1901.1122 88.5097 -235792.5054 24445.7765 90.2279 0.0000 23254.3715 -183855.4152 203.0862 -207109.7867 -183789.1091 203.7801 -11.3104 28.6649 528008.0161 -9.3247 -8.8649 PRESSURE: 89480 -11.8417 22.9736 -83.5033 17.3934 -205.151 37.0373 -0.389245 -122.988 -131.465 GPRESSURE: 89480 39.909 35.9158 -59.01 32.5367 -164.802 7.56409 111.008 -170.983 -108.085 PRESSAVG: 89480 66.5373 56.058 -136.411 82.4059 -56.1177 42.4044 -11.5029 -121.827 40.5617 GPRESSAVG: 89480 65.8822 45.0665 -145.356 90.2621 -59.59 43.561 -2.36383 -120.28 44.0859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89480 CPU: 269.348, 0.00286287/step Wall: 269.348, 0.00286287/step, 0.000413526 hours remaining, 209.019531 MB of memory in use. ENERGY: 89480 584.2381 1663.4018 1896.9162 88.0383 -235711.2296 24184.6758 90.8822 0.0000 23338.9152 -183864.1621 203.8246 -207203.0773 -183793.2162 203.7001 -116.1524 -77.6594 527871.0972 16.9938 16.7927 PRESSURE: 89520 44.3271 42.3974 107.112 -24.2845 3.01798 -81.7071 107.464 -149.079 120.009 GPRESSURE: 89520 112.592 84.6087 100.017 -33.9007 40.6167 -66.4825 102.48 -144.666 120.831 PRESSAVG: 89520 -46.9505 60.4545 -127.77 26.7883 95.2907 -62.1726 -83.3866 -185.902 -68.3642 GPRESSAVG: 89520 -46.1916 62.9137 -123.632 26.6831 92.9614 -61.0983 -88.1449 -182.736 -66.5549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89520 CPU: 269.464, 0.00289017/step Wall: 269.464, 0.00289017/step, 0.000385356 hours remaining, 209.019531 MB of memory in use. ENERGY: 89520 572.1907 1624.2364 1878.0470 83.2169 -236003.0263 24540.7993 91.8482 0.0000 23250.6637 -183962.0240 203.0538 -207212.6877 -183891.2932 203.2399 55.7847 91.3465 527549.0761 -6.6747 -6.5951 PRESSURE: 89560 -253.298 65.993 52.1135 -25.7699 -197.317 -41.3785 3.06053 25.9452 -173.111 GPRESSURE: 89560 -183.816 96.4651 40.4477 17.2879 -152.73 -16.5463 51.9424 -38.2528 -188.873 PRESSAVG: 89560 100.926 76.3815 86.5226 -9.75764 -132.329 -38.1318 46.162 -35.329 121.446 GPRESSAVG: 89560 103.672 72.9066 88.5507 -9.02115 -136.209 -44.4812 49.0565 -28.3052 122.431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89560 CPU: 269.58, 0.00289872/step Wall: 269.58, 0.00289872/step, 0.000354288 hours remaining, 209.019531 MB of memory in use. ENERGY: 89560 548.9760 1613.4877 1887.5447 90.8726 -235297.3406 23950.8207 89.2345 0.0000 23222.5635 -183893.8409 202.8084 -207116.4044 -183822.5058 202.6473 -207.9086 -175.1399 528555.0665 30.0140 29.9645 PRESSURE: 89600 -64.7661 -112.636 48.9796 -121.61 61.0299 -20.6602 73.5801 62.3129 178.751 GPRESSURE: 89600 -15.6318 -50.4382 50.1869 -166.135 105.94 -160.033 1.91316 67.0414 190.707 PRESSAVG: 89600 -59.4889 94.9067 56.6488 37.1996 25.0802 16.7537 64.6185 106.42 55.5381 GPRESSAVG: 89600 -59.2896 98.5925 52.0265 27.432 25.2892 20.1001 63.3953 100.272 55.4525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89600 CPU: 269.696, 0.00289904/step Wall: 269.696, 0.00289904/step, 0.000322115 hours remaining, 209.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 89600 546.9289 1668.5106 1891.0083 89.2526 -235736.9271 24274.5146 89.8441 0.0000 23336.6649 -183840.2031 203.8049 -207176.8680 -183768.7252 203.9148 58.3381 93.6717 527742.2768 7.0431 7.1507 PRESSURE: 89640 -39.7431 -35.4773 -7.25766 36.0008 -87.538 145.142 -0.508427 221.203 -69.8613 GPRESSURE: 89640 -21.0683 -92.9227 -5.39904 120.894 -16.5096 140.985 -69.0323 242.609 -49.4354 PRESSAVG: 89640 8.53595 -89.0091 -102.671 -60.2936 -56.721 -117.427 -94.6973 -42.9178 76.5367 GPRESSAVG: 89640 7.54026 -81.6411 -107.233 -59.446 -52.9883 -109.118 -96.9483 -49.2305 74.577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89640 CPU: 269.811, 0.00287728/step Wall: 269.811, 0.00287728/step, 0.000287728 hours remaining, 209.019531 MB of memory in use. ENERGY: 89640 532.5139 1627.6063 1894.5554 88.9594 -235319.9538 24027.3402 91.2653 0.0000 23189.3850 -183868.3284 202.5187 -207057.7133 -183792.0894 203.6089 -65.7141 -29.0044 528246.5480 9.4506 9.7096 PRESSURE: 89680 -64.8463 -41.9272 -42.193 30.4309 -316.093 30.7175 -75.0128 68.0766 176.046 GPRESSURE: 89680 6.76958 18.5037 22.5109 64.2217 -262.724 33.0976 -142.629 100.591 165.318 PRESSAVG: 89680 -59.992 40.7368 -0.345736 118.181 -39.2908 14.2373 -9.18931 66.1752 87.0304 GPRESSAVG: 89680 -59.4286 34.6056 9.93668 128.945 -40.6252 0.749552 -16.5313 78.7587 86.4228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89680 CPU: 269.926, 0.0028779/step Wall: 269.926, 0.0028779/step, 0.000255814 hours remaining, 209.019531 MB of memory in use. ENERGY: 89680 551.1191 1616.0230 1902.7892 83.7045 -235311.1234 24018.9897 86.2383 0.0000 23265.6518 -183786.6078 203.1847 -207052.2596 -183716.7091 203.4802 -68.2976 -30.2123 528012.1759 -4.0841 -4.5437 PRESSURE: 89720 -129.559 -66.4402 -81.1093 22.5388 -134.58 -42.3424 -87.6388 -8.692 -232.073 GPRESSURE: 89720 -99.2436 -79.0706 -151.779 80.6461 -136.062 -100.201 -101.056 70.8287 -146.15 PRESSAVG: 89720 18.1639 -47.3757 37.9813 37.7164 -90.8429 -55.9067 8.90434 -23.9273 -11.2209 GPRESSAVG: 89720 17.074 -45.5283 27.2265 31.5864 -87.8474 -44.6295 21.6786 -37.3992 -12.1388 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89720 CPU: 270.042, 0.00290366/step Wall: 270.042, 0.00290366/step, 0.00022584 hours remaining, 209.019531 MB of memory in use. ENERGY: 89720 544.9047 1640.0938 1886.4453 88.3787 -235468.2221 24073.7149 90.8851 0.0000 23377.1551 -183766.6447 204.1585 -207143.7997 -183692.0959 203.4319 -165.4040 -127.1515 527936.2079 -27.9667 -27.6374 PRESSURE: 89760 108.773 8.7061 44.0714 63.2977 15.7986 -164.367 70.3735 -154.714 84.0094 GPRESSURE: 89760 154.036 -32.3364 87.8423 45.682 86.8285 -139.957 38.0226 -135.595 87.4446 PRESSAVG: 89760 16.1403 -23.6329 -85.1228 52.5379 -15.8261 -83.4313 -81.312 -60.3106 111.793 GPRESSAVG: 89760 18.0616 -29.8008 -77.8912 53.142 -13.8751 -90.4375 -88.1278 -54.9111 108.808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89760 CPU: 270.158, 0.00289229/step Wall: 270.158, 0.00289229/step, 0.000192819 hours remaining, 209.019531 MB of memory in use. ENERGY: 89760 548.5641 1604.9206 1901.9437 88.3121 -235752.1281 24432.2017 87.9199 0.0000 23434.6559 -183653.6102 204.6607 -207088.2661 -183587.5553 203.9931 69.5270 109.4364 527662.7051 37.3691 37.6649 PRESSURE: 89800 -126.859 -111.804 -112.065 -93.0296 -146.991 54.8713 0.780106 87.0594 -333.717 GPRESSURE: 89800 -107.227 -80.3392 -152.26 -41.3879 -92.6634 65.1721 -33.4017 11.4718 -300.286 PRESSAVG: 89800 87.9607 -81.7191 -73.5843 -45.5876 6.67181 8.47805 2.25499 43.4051 -115.564 GPRESSAVG: 89800 86.6431 -83.0081 -63.0203 -39.3957 2.48042 18.0214 0.590033 42.7892 -110.918 TIMING: 89800 CPU: 270.274, 0.00291095/step Wall: 270.274, 0.00291095/step, 0.000161719 hours remaining, 209.019531 MB of memory in use. ENERGY: 89800 577.5725 1588.6041 1888.5721 77.9070 -235274.9070 24060.7456 92.4699 0.0000 23309.7825 -183679.2534 203.5701 -206989.0359 -183595.0925 203.9584 -202.5220 -166.7256 528251.4815 -6.9772 -7.2648 PRESSURE: 89840 111.371 -21.8844 -92.5278 -63.7945 -71.4723 12.6907 44.6309 6.28107 17.8111 GPRESSURE: 89840 78.7557 -78.3232 -175.905 -81.1348 -4.55458 35.3194 40.6151 0.994391 96.1819 PRESSAVG: 89840 -19.5484 -67.9441 -163.762 -83.1447 -6.64292 -50.1121 -28.8886 -37.2384 -86.4693 GPRESSAVG: 89840 -22.6435 -56.2812 -177.941 -86.6025 -7.26694 -63.004 -22.742 -34.8931 -81.6004 TIMING: 89840 CPU: 270.391, 0.00292303/step Wall: 270.391, 0.00292303/step, 0.000129912 hours remaining, 209.019531 MB of memory in use. ENERGY: 89840 544.9500 1658.1642 1883.3495 83.7740 -235350.6166 24275.8356 97.6677 0.0000 23220.6444 -183586.2311 202.7917 -206806.8756 -183518.1414 203.5120 19.2365 56.7943 527794.2475 -37.5536 -37.1703 PRESSURE: 89880 61.2192 -34.7588 -260.103 -84.7825 -268.293 -73.7551 -169.501 -104.48 -70.3882 GPRESSURE: 89880 121.54 21.3678 -270.2 -43.6779 -228.171 -21.1865 -219.693 -93.1496 -76.2496 PRESSAVG: 89880 151.398 37.6623 -235.784 -11.7305 -76.2916 -24.2655 -116.919 -46.7195 13.2414 GPRESSAVG: 89880 155.211 35.1439 -240.87 -16.9967 -76.4781 -13.4306 -118.149 -53.2555 10.1484 TIMING: 89880 CPU: 270.507, 0.00288687/step Wall: 270.507, 0.00288687/step, 9.62289e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 89880 556.3062 1668.4387 1888.1169 78.4560 -235279.8917 24143.4851 95.0674 0.0000 23337.4361 -183512.5854 203.8116 -206850.0215 -183440.2905 204.3200 -92.4872 -60.9601 527922.7188 29.4492 29.6273 PRESSURE: 89920 163.042 251.824 32.1083 166.637 99.4678 -36.3823 77.1237 -93.8704 -184.927 GPRESSURE: 89920 180.927 223.401 13.3015 156.841 100.481 -69.9112 138.783 -36.9397 -102.762 PRESSAVG: 89920 149.111 46.3894 -59.2382 -14.9289 -0.905346 -57.1482 5.50385 -96.6631 -88.3338 GPRESSAVG: 89920 145.739 43.6389 -48.2698 -9.16672 -1.23859 -60.0301 -1.80186 -85.2777 -83.4578 TIMING: 89920 CPU: 270.622, 0.00287195/step Wall: 270.622, 0.00287195/step, 6.38211e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 89920 577.4980 1655.6618 1899.1409 89.4415 -235477.9968 24292.6755 95.1073 0.0000 23426.6093 -183441.8625 204.5904 -206868.4718 -183374.0469 204.6237 25.8608 59.5486 527842.0995 19.9573 20.3474 PRESSURE: 89960 93.8567 91.4116 -116.137 75.7144 87.2375 269.52 -87.5735 126.537 224.02 GPRESSURE: 89960 200.917 88.6872 -156.526 56.0634 105.892 288.453 -151.508 114.987 202.565 PRESSAVG: 89960 36.5362 142.6 -28.0696 87.9422 -76.3842 29.3144 5.69162 -80.1296 -45.6566 GPRESSAVG: 89960 37.9536 151.161 -32.9366 84.9815 -70.6238 33.1827 8.96235 -78.4216 -51.9383 TIMING: 89960 CPU: 270.738, 0.00291672/step Wall: 270.738, 0.00291672/step, 3.2408e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 89960 552.6667 1610.2066 1926.0386 92.5494 -235410.3177 24374.5191 101.3600 0.0000 23336.5774 -183416.3998 203.8041 -206752.9772 -183346.3439 204.3638 135.0381 169.7914 527596.2438 -28.5016 -28.2028 PRESSURE: 90000 -44.1436 -7.28254 221.464 28.5191 -118.105 222.544 238.997 65.6022 12.937 GPRESSURE: 90000 -17.4374 -66.605 159.346 28.0567 -94.4178 271.967 176.414 47.6685 66.5092 PRESSAVG: 90000 3.06676 6.36096 103.156 21.6156 -68.2472 247.047 128.219 108.094 74.5596 GPRESSAVG: 90000 4.15727 -1.36586 101.831 16.4133 -72.5974 239.826 126.991 105.507 78.1321 TIMING: 90000 CPU: 270.855, 0.00291119/step Wall: 270.855, 0.00291119/step, 0 hours remaining, 209.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 569.0722 1604.8303 1902.3122 74.6645 -235127.9262 24130.4746 97.7863 0.0000 23424.5417 -183324.2443 204.5723 -206748.7861 -183255.9460 205.2644 -49.7704 -15.1153 528194.0396 3.1264 3.2306 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 -42.5124 -7.99182 221.872 27.8094 -120.592 222.037 239.405 65.0947 11.4714 GPRESSURE: 90000 -17.8305 -66.7242 159.8 27.9371 -93.6598 271.832 176.868 47.5336 65.4606 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 569.0722 1604.8303 1902.3122 74.6645 -235127.9262 24130.4746 97.7863 0.0000 23423.8431 -183324.9430 204.5662 -206748.7862 -183254.2089 204.5662 -50.5444 -15.3432 528194.0396 -50.5444 -15.3432 PRESSURE: 90040 -54.5532 12.4945 61.111 84.6813 -109.279 287.361 31.3656 184.35 109.471 GPRESSURE: 90040 7.8743 -34.9021 69.7465 87.1623 -84.921 299.014 75.4522 124.81 119.531 PRESSAVG: 90040 27.01 72.5676 12.9296 130.301 -169.784 89.7424 10.8572 -55.4954 167.215 GPRESSAVG: 90040 29.3604 71.1706 15.8617 131.298 -167.503 92.305 11.5688 -58.7126 163.561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90040 CPU: 271.084, 0.00290655/step Wall: 271.084, 0.00290656/step, 0.000452131 hours remaining, 209.019531 MB of memory in use. ENERGY: 90040 578.8154 1619.6447 1878.8592 83.7140 -235259.7238 24184.0275 106.5691 0.0000 23495.6045 -183312.4894 205.1930 -206808.0939 -183238.7935 205.2320 -18.1205 14.1616 528032.5017 8.1468 8.4726 PRESSURE: 90080 -19.9276 60.1259 58.5996 113.878 139.344 -161.794 48.241 -232.295 180.928 GPRESSURE: 90080 -4.40211 22.7863 105.203 141.387 187.583 -131.697 40.1043 -230.663 234.776 PRESSAVG: 90080 28.193 -15.5354 32.1591 46.697 40.452 61.9277 1.98467 -26.7239 -4.31453 GPRESSAVG: 90080 24.1984 -16.0788 26.9667 36.944 44.3707 57.617 6.20689 -20.5716 -3.8578 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90080 CPU: 271.201, 0.00292291/step Wall: 271.201, 0.00292291/step, 0.000422198 hours remaining, 209.019531 MB of memory in use. ENERGY: 90080 562.3026 1642.4021 1894.1803 87.8197 -235291.4931 24247.2602 95.1208 0.0000 23470.0464 -183292.3610 204.9698 -206762.4074 -183225.8398 205.2422 100.1146 139.3190 528096.4324 21.4435 21.5704 PRESSURE: 90120 99.8644 87.7583 -13.3222 96.9157 181.017 -23.8071 -36.631 -25.9586 76.2367 GPRESSURE: 90120 159.57 89.7608 -121.126 119.2 207.886 1.08664 25.3838 -62.9456 111.859 PRESSAVG: 90120 -60.3155 45.6393 -21.3218 81.9622 47.1266 -59.4626 -37.6289 -102.181 -32.6891 GPRESSAVG: 90120 -56.9623 45.7155 -16.4499 95.1296 41.334 -54.9402 -38.9183 -107.736 -30.6903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90120 CPU: 271.316, 0.00287483/step Wall: 271.316, 0.00287483/step, 0.000383311 hours remaining, 209.019531 MB of memory in use. ENERGY: 90120 554.0940 1605.7887 1912.9973 81.1100 -235479.6974 24347.0119 87.7044 0.0000 23643.2519 -183247.7392 206.4824 -206890.9911 -183179.2197 205.1976 119.0392 159.7717 527744.5062 -15.2927 -15.4395 PRESSURE: 90160 -103.966 -37.8174 -183.638 -96.3899 0.717306 -208.365 -149.822 -118.786 -247.444 GPRESSURE: 90160 -66.4185 -94.4936 -197.088 -123.208 32.9938 -178.616 -153.606 -134.688 -209.005 PRESSAVG: 90160 66.5699 -0.876297 -46.0867 -26.4332 71.3198 -185.334 -41.9524 -121.337 -78.7117 GPRESSAVG: 90160 64.388 -1.51142 -48.0734 -22.4392 74.8588 -176.373 -47.096 -131.904 -82.0807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90160 CPU: 271.432, 0.00289361/step Wall: 271.432, 0.00289361/step, 0.000353664 hours remaining, 209.019531 MB of memory in use. ENERGY: 90160 556.4430 1628.7285 1909.6721 101.6439 -235281.4540 24187.3155 88.8206 0.0000 23649.7348 -183159.0956 206.5390 -206808.8304 -183088.9738 206.2283 -116.8975 -80.8098 528316.2277 19.7260 19.0553 PRESSURE: 90200 118.979 -66.0289 -7.08938 -209.261 -77.1913 -12.296 51.7045 57.8444 47.7404 GPRESSURE: 90200 146.079 -109.874 -71.9788 -189.092 -43.2225 -126.953 51.7667 73.4576 89.0195 PRESSAVG: 90200 -5.724 15.8611 -36.7447 -82.4366 -0.973276 -32.9959 21.2585 44.542 -58.866 GPRESSAVG: 90200 -4.05287 17.1908 -38.3568 -86.6955 -1.66036 -42.5912 24.3564 50.1107 -59.4556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90200 CPU: 271.547, 0.00287666/step Wall: 271.547, 0.00287666/step, 0.000319629 hours remaining, 209.019531 MB of memory in use. ENERGY: 90200 583.6587 1643.5513 1900.7629 90.7914 -235206.9575 24238.9873 101.5427 0.0000 23501.1853 -183146.4780 205.2417 -206647.6633 -183077.1679 205.8976 29.8426 63.9588 528122.8146 -21.8544 -21.7229 PRESSURE: 90240 -32.8396 217.758 -160.854 108.278 -188.317 -104.26 -65.0295 -65.1952 80.62 GPRESSURE: 90240 7.05059 243.52 -171.023 84.0573 -191.366 -121.457 -6.10715 3.33034 163.942 PRESSAVG: 90240 10.5312 49.1338 -157.067 -85.8519 13.9657 -96.7515 -72.6848 -37.6578 -4.80538 GPRESSAVG: 90240 5.14451 51.8851 -150.37 -91.0014 11.5982 -94.7337 -78.7063 -35.4737 2.87325 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90240 CPU: 271.662, 0.00288211/step Wall: 271.662, 0.00288211/step, 0.000288211 hours remaining, 209.019531 MB of memory in use. ENERGY: 90240 576.1698 1633.5499 1898.8765 82.1209 -235087.8159 24184.7618 98.0384 0.0000 23475.2393 -183139.0593 205.0151 -206614.2986 -183066.0164 205.4890 -46.8455 -6.7910 528106.9205 6.5638 6.5387 PRESSURE: 90280 -55.1366 17.1054 -22.9922 -6.83353 -51.3711 -58.1812 41.6866 -75.0488 -189.033 GPRESSURE: 90280 -77.7812 134.543 49.7528 -16.357 6.62604 -29.0275 -43.9491 -137.378 -114.43 PRESSAVG: 90280 34.5425 98.2218 -151.451 25.8509 79.2397 -87.2912 -80.7797 -66.3713 -102.617 GPRESSAVG: 90280 37.5043 88.7838 -155.996 28.9646 76.1355 -86.8298 -73.3744 -60.5219 -102.113 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90280 CPU: 271.781, 0.00295383/step Wall: 271.781, 0.00295383/step, 0.000262562 hours remaining, 209.019531 MB of memory in use. ENERGY: 90280 557.5501 1608.2649 1901.2728 92.2711 -234885.5530 23907.7200 95.0721 0.0000 23556.9133 -183166.4885 205.7284 -206723.4018 -183092.4465 205.1653 -98.5134 -61.8617 527665.1334 3.7217 3.8424 PRESSURE: 90320 227.811 34.3945 -96.2549 71.7194 290.567 -39.0088 -8.28741 -185.134 33.6683 GPRESSURE: 90320 270.127 82.437 -135.171 -6.6434 295.223 -37.0316 -3.55313 -150.681 92.418 PRESSAVG: 90320 63.1552 42.3094 -79.2471 56.7638 -18.1233 -12.3512 3.81527 -101.252 -16.3748 GPRESSAVG: 90320 60.8181 44.3338 -79.2358 61.2278 -13.2771 -9.41075 -1.72961 -108.58 -18.6322 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90320 CPU: 271.897, 0.00291127/step Wall: 271.897, 0.00291127/step, 0.000226432 hours remaining, 209.019531 MB of memory in use. ENERGY: 90320 563.9393 1686.3542 1885.4413 90.3010 -235133.0118 24301.9391 95.3024 0.0000 23373.9136 -183135.8209 204.1302 -206509.7345 -183066.2620 204.9153 184.0155 219.2562 527129.0224 9.5524 9.6363 PRESSURE: 90360 207.707 23.1458 -158.941 104.719 284.993 243.593 -93.0442 62.6587 65.255 GPRESSURE: 90360 234.887 3.34642 -120.76 134.833 328.058 184.75 -87.9006 81.841 99.9193 PRESSAVG: 90360 57.2739 35.7748 -35.4011 107.204 53.8071 132.726 28.9801 -30.9047 -116.169 GPRESSAVG: 90360 62.8776 43.4205 -33.952 97.4859 52.9255 126.263 33.2097 -26.5757 -120.52 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90360 CPU: 272.013, 0.00290846/step Wall: 272.013, 0.00290846/step, 0.000193897 hours remaining, 209.019531 MB of memory in use. ENERGY: 90360 556.4357 1656.5182 1891.5772 92.4878 -235216.5054 24289.5869 100.7749 0.0000 23570.3781 -183058.7467 205.8460 -206629.1247 -182984.0720 205.3136 185.9848 220.9544 527172.4102 -1.6960 -1.5722 PRESSURE: 90400 -37.9021 -20.2702 -183.877 7.80053 -216.654 117.616 -21.9541 -33.9766 -15.8201 GPRESSURE: 90400 5.61876 -119.725 -153.99 -34.2028 -126.527 130.037 -128.883 -15.7925 -41.1254 PRESSAVG: 90400 100.889 1.14171 -148.679 58.1065 21.401 156.361 -38.7698 -22.829 -44.0328 GPRESSAVG: 90400 102.81 -9.14555 -156.09 62.6777 22.5907 155.206 -42.3592 -25.2929 -47.4128 TIMING: 90400 CPU: 272.129, 0.0029031/step Wall: 272.129, 0.0029031/step, 0.000161283 hours remaining, 209.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90400 571.3042 1619.9693 1873.0271 89.9889 -234719.2364 24006.1462 94.7843 0.0000 23548.9270 -182915.0893 205.6586 -206464.0163 -182843.0265 205.8809 -90.1255 -54.0111 528276.7804 26.0859 25.9961 PRESSURE: 90440 160.177 210.647 -91.8448 146.282 -89.6092 -62.3097 79.756 -77.2136 -114.979 GPRESSURE: 90440 165.001 245.84 -50.0653 126.382 -34.308 -28.5227 22.2523 -118.845 -69.0584 PRESSAVG: 90440 98.8169 66.6327 -90.7369 48.5706 -132.355 -33.9558 104.931 -116.785 -33.8638 GPRESSAVG: 90440 94.05 72.5803 -85.1366 43.3494 -133.256 -33.507 103.556 -113.389 -28.4513 TIMING: 90440 CPU: 272.246, 0.00290923/step Wall: 272.246, 0.00290923/step, 0.000129299 hours remaining, 209.019531 MB of memory in use. ENERGY: 90440 587.4084 1658.2291 1892.6121 88.3259 -234976.4889 24137.6351 103.2990 0.0000 23563.9779 -182945.0014 205.7901 -206508.9793 -182875.6256 206.2771 -14.8035 20.5450 528405.0591 -22.4674 -22.5525 PRESSURE: 90480 15.711 66.6757 109.61 -24.0847 -139.15 -42.1972 87.4195 -17.5015 -196.199 GPRESSURE: 90480 80.2425 48.539 28.1037 -46.9736 -118.762 -104.498 138.441 18.1412 -161.71 PRESSAVG: 90480 88.6243 90.6928 -12.7909 6.82578 88.7477 -118.323 57.7993 -102.314 -76.5143 GPRESSAVG: 90480 89.9976 96.2684 -10.5336 3.24413 88.8306 -111.451 61.0439 -113.196 -78.0779 TIMING: 90480 CPU: 272.362, 0.00290535/step Wall: 272.362, 0.00290535/step, 9.6845e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 90480 567.4653 1622.0830 1886.8165 81.4726 -234814.4995 23979.7202 97.3142 0.0000 23665.9730 -182913.6548 206.6808 -206579.6277 -182844.7279 206.2005 -106.5457 -66.7431 528314.7541 33.6193 33.5834 PRESSURE: 90520 114.658 -116.782 110.938 -157.618 -245.294 -116.863 -18.5754 -149.002 -105.153 GPRESSURE: 90520 141.44 -189.554 104.263 -110.264 -208.175 -49.4209 -37.9975 -133.036 -51.5332 PRESSAVG: 90520 162.125 -20.7482 35.5172 -94.5783 -106.038 -165.792 -46.5811 -163.107 -57.8518 GPRESSAVG: 90520 161.78 -29.5802 33.48 -92.6916 -109.307 -174.103 -51.4055 -151.051 -53.6558 TIMING: 90520 CPU: 272.478, 0.00289108/step Wall: 272.478, 0.00289108/step, 6.42462e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 90520 561.3189 1639.6045 1890.8762 97.0708 -234818.4801 23997.1686 88.5403 0.0000 23632.3087 -182911.5921 206.3868 -206543.9008 -182836.4227 206.0417 -78.5964 -39.4228 527962.5477 -0.5884 -0.3941 PRESSURE: 90560 -72.661 -76.1162 -35.8813 -62.8845 162.05 36.491 -197.677 -66.2407 -229.896 GPRESSURE: 90560 5.91756 -80.3881 -13.7412 -15.7084 172.776 93.8837 -236.352 -98.5416 -209.879 PRESSAVG: 90560 111.094 -29.0111 124.964 -42.1671 -44.3634 9.326 -39.6466 -72.696 -98.8358 GPRESSAVG: 90560 113.655 -35.4631 123.958 -33.7667 -41.0655 12.8626 -37.3856 -75.2226 -104.293 TIMING: 90560 CPU: 272.593, 0.00288114/step Wall: 272.593, 0.00288114/step, 3.20126e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 90560 540.6842 1616.3029 1916.0087 80.9078 -234770.8319 23962.6205 87.5026 0.0000 23685.4028 -182881.4024 206.8505 -206566.8052 -182808.4402 206.4013 -46.8357 -10.3952 528433.8369 -10.7018 -10.5680 PRESSURE: 90600 59.5291 -5.35437 -36.2216 2.80254 -10.7318 -127.817 -92.3885 -268.292 31.6748 GPRESSURE: 90600 95.981 18.0932 16.2599 -6.77631 67.0379 -130.49 -86.6973 -218.532 34.452 PRESSAVG: 90600 -62.403 -57.8397 42.8439 -38.9064 95.5255 -88.2495 -71.1739 -209.118 -99.6918 GPRESSAVG: 90600 -66.8459 -50.7436 45.9781 -43.7144 99.2231 -82.7061 -60.7531 -213.737 -98.6812 TIMING: 90600 CPU: 272.707, 0.00285542/step Wall: 272.707, 0.00285542/step, 0 hours remaining, 209.019531 MB of memory in use. ENERGY: 90600 556.2148 1597.5985 1910.0087 85.7058 -234975.3407 24139.5203 92.9443 0.0000 23727.3126 -182866.0356 207.2165 -206593.3483 -182791.5562 206.4806 26.8240 65.8236 528236.3223 -22.1898 -22.1013 TCL: Setting parameter langevintemp to 210 TCL: Setting parameter langevinpistontemp to 210 TCL: Running for 600 steps PRESSURE: 90600 64.6958 -5.09679 -34.0363 3.06044 -12.7864 -129.079 -90.2035 -269.554 32.0773 GPRESSURE: 90600 96.7771 17.7437 16.4181 -7.12557 66.6592 -131.793 -86.5394 -219.835 34.4842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 90600 556.2148 1597.5985 1910.0087 85.7058 -234975.3408 24139.5202 92.9443 0.0000 23726.6140 -182866.7343 207.2104 -206593.3484 -182795.3564 207.2104 27.9956 65.9735 528236.3223 27.9956 65.9735 PRESSURE: 90640 -41.2635 -197.541 -84.9826 -185.507 64.9977 39.7419 -36.1933 -59.3179 -36.7688 GPRESSURE: 90640 0.712704 -249.662 -45.7323 -175.101 85.5022 33.2574 31.0693 -53.9772 23.3544 PRESSAVG: 90640 117.529 -3.40921 63.6351 6.35047 -38.9442 -35.1523 69.5096 -153.089 -82.9426 GPRESSAVG: 90640 119.522 -1.73869 60.018 4.36645 -39.3008 -38.3471 59.2948 -155.556 -84.1493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90640 CPU: 272.83, 0.00289669/step Wall: 272.83, 0.00289669/step, 0.000450597 hours remaining, 209.019531 MB of memory in use. ENERGY: 90640 547.6856 1623.0640 1908.9688 82.8255 -234687.8412 23972.9769 95.8189 0.0000 23601.3769 -182855.1244 206.1167 -206456.5014 -182786.1929 206.4863 -4.3448 36.5231 528601.7926 -1.4525 -1.3093 PRESSURE: 90680 54.5281 138.138 4.2445 101.464 2.66363 -133.306 119.987 -114.937 0.148458 GPRESSURE: 90680 45.1928 114.854 116.033 95.1983 31.7917 -158.377 117.244 -63.7786 88.3501 PRESSAVG: 90680 13.881 -8.65336 -104.083 -13.3224 -55.1299 -54.2676 -17.003 -102.836 57.1067 GPRESSAVG: 90680 10.7688 -9.37543 -101.271 -12.7542 -57.8495 -54.7201 -13.4985 -95.1417 62.2159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90680 CPU: 272.945, 0.0028777/step Wall: 272.945, 0.0028777/step, 0.000415668 hours remaining, 209.019531 MB of memory in use. ENERGY: 90680 607.3988 1631.5382 1902.9094 87.7873 -234790.3127 24114.0281 96.1896 0.0000 23550.3952 -182800.0662 205.6715 -206350.4614 -182728.8561 206.1358 19.1134 55.1116 528698.4007 5.2859 5.0450 PRESSURE: 90720 100.828 111.007 -80.478 51.3354 -382.246 -234.084 19.2379 -177.925 -201.489 GPRESSURE: 90720 107.507 133.448 -28.9902 27.506 -364.788 -273.632 1.05119 -213.584 -117.402 PRESSAVG: 90720 130.946 54.7797 -103.125 -9.44461 -141.289 47.2106 8.60322 96.803 -51.5909 GPRESSAVG: 90720 130.988 53.6762 -106.067 -1.26174 -140.461 40.2902 11.8413 95.3257 -51.4783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90720 CPU: 273.061, 0.00290744/step Wall: 273.061, 0.00290744/step, 0.000387659 hours remaining, 209.019531 MB of memory in use. ENERGY: 90720 598.8969 1620.4487 1889.8011 90.1146 -234487.2065 23828.8450 95.1001 0.0000 23623.6494 -182740.3508 206.3112 -206364.0002 -182668.9474 206.1639 -160.9689 -124.8943 529097.8665 -20.6446 -20.3169 PRESSURE: 90760 243.026 -27.4244 -242.815 -70.938 38.0403 13.8652 -138.215 120.164 105.045 GPRESSURE: 90760 310.329 108.175 -193.489 -141.801 83.5672 -33.4129 -151.262 148.926 99.6417 PRESSAVG: 90760 137.903 25.2188 -16.1489 -22.4267 -105.167 -52.2515 77.4388 34.131 6.77272 GPRESSAVG: 90760 142.38 17.3005 -15.3597 -19.421 -105.156 -49.9423 72.6897 33.4799 1.32766 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90760 CPU: 273.179, 0.00294384/step Wall: 273.179, 0.00294384/step, 0.000359802 hours remaining, 209.019531 MB of memory in use. ENERGY: 90760 569.0614 1648.9213 1886.6480 87.8485 -234863.9165 24223.7688 90.3251 0.0000 23684.3289 -182673.0145 206.8411 -206357.3434 -182605.3896 206.6188 128.7038 164.5126 529100.7725 13.1695 12.8507 PRESSURE: 90800 96.0043 96.1627 113.398 86.1451 -76.9113 -253.403 197.644 -122.734 -372.878 GPRESSURE: 90800 97.1662 134.375 92.109 -18.6838 -26.5629 -223.224 244.546 -32.1682 -323.653 PRESSAVG: 90800 167.578 -58.8564 -149.715 -85.6892 -21.021 -45.6234 -48.4953 81.5891 -119.448 GPRESSAVG: 90800 163.416 -46.2504 -154.144 -97.0582 -25.5337 -42.3534 -45.3066 82.5994 -109.444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90800 CPU: 273.295, 0.00289735/step Wall: 273.295, 0.00289735/step, 0.000321928 hours remaining, 209.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90800 583.2922 1651.8218 1929.8474 92.6633 -234572.8644 23906.4957 93.0790 0.0000 23653.1648 -182662.5003 206.5690 -206315.6651 -182597.1847 207.0280 -117.9284 -84.3499 529232.9586 9.0363 9.4795 PRESSURE: 90840 240.69 -38.9896 -24.3396 -59.1223 218.736 -95.7327 80.5502 -33.1695 -98.2449 GPRESSURE: 90840 289.736 17.1542 -105.019 -112.938 299.315 -45.2321 85.9867 -36.9029 -114.562 PRESSAVG: 90840 30.1445 -38.2265 -75.716 -50.6118 29.8702 -187.822 17.9211 -96.6901 -64.0266 GPRESSAVG: 90840 34.3365 -40.6694 -71.7904 -58.1425 29.0441 -189.821 13.9402 -98.2464 -67.951 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90840 CPU: 273.411, 0.00290903/step Wall: 273.411, 0.00290903/step, 0.000290903 hours remaining, 209.019531 MB of memory in use. ENERGY: 90840 582.3992 1630.9417 1913.4053 87.5429 -235084.1250 24383.8946 101.9007 0.0000 23709.7668 -182674.2737 207.0633 -206384.0405 -182600.1986 206.7910 120.3935 158.1628 528192.9356 -1.3373 -1.5235 PRESSURE: 90880 -414.594 57.6582 89.5097 10.8368 2.80506 -262.219 129.86 -232.79 -765.494 GPRESSURE: 90880 -334.808 132.876 54.359 -12.3353 -26.8991 -256.292 136.112 -188.273 -697.567 PRESSAVG: 90880 186.427 -88.2245 -99.0226 -125.188 -6.6295 -48.4234 -23.9761 1.46693 -323.639 GPRESSAVG: 90880 188.721 -91.7829 -107.871 -114.935 -5.70477 -48.4833 -21.0724 0.278241 -327.052 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90880 CPU: 273.528, 0.00291088/step Wall: 273.528, 0.00291088/step, 0.000258745 hours remaining, 209.019531 MB of memory in use. ENERGY: 90880 574.4954 1570.8379 1904.8105 97.8054 -234341.5096 23677.5191 104.3010 0.0000 23785.8217 -182625.9186 207.7275 -206411.7403 -182556.1185 206.8559 -392.4277 -353.0914 529419.9689 -47.9473 -48.0119 PRESSURE: 90920 264.618 91.5892 -171.032 18.6041 56.1263 -91.2786 -149.906 -62.0241 46.3982 GPRESSURE: 90920 300.514 55.6574 -181.859 61.0349 99.9804 -113.268 -163.37 -92.2201 68.343 PRESSAVG: 90920 78.8874 99.8252 3.46123 40.0573 163.74 -133.124 38.5506 -116.066 -94.5723 GPRESSAVG: 90920 76.0226 103.864 15.928 33.1121 165.468 -131.978 32.9396 -117.841 -94.5268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90920 CPU: 273.643, 0.00288849/step Wall: 273.643, 0.00288849/step, 0.000224661 hours remaining, 209.019531 MB of memory in use. ENERGY: 90920 582.8159 1623.6754 1918.3680 84.3806 -235077.9982 24451.8243 92.2451 0.0000 23700.7720 -182623.9169 206.9847 -206324.6889 -182554.0438 207.6278 122.3808 156.2791 527731.5430 49.3517 48.9879 PRESSURE: 90960 73.951 2.03926 -48.5059 -93.7903 26.3446 19.7442 -2.36167 68.5852 -421.836 GPRESSURE: 90960 118.881 -46.2339 -41.9346 -47.7198 29.7668 52.2967 -25.0942 -34.8437 -368.861 PRESSAVG: 90960 126.393 108.389 -148.839 15.1464 14.0273 -141.982 -115.966 -91.0041 -266.808 GPRESSAVG: 90960 125.128 102.315 -154.236 20.8986 13.5884 -143.58 -111.573 -84.3666 -265.126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90960 CPU: 273.76, 0.00292303/step Wall: 273.76, 0.00292303/step, 0.000194869 hours remaining, 209.019531 MB of memory in use. ENERGY: 90960 575.6287 1621.7287 1902.1803 90.7630 -234490.6968 23930.3019 98.7327 0.0000 23599.5150 -182671.8465 206.1004 -206271.3615 -182595.7365 207.0598 -107.1800 -73.4043 528446.7485 -42.1293 -42.1365 PRESSURE: 91000 -366.676 208.594 -126.592 181.923 -382.379 -204.83 -39.3934 -231.399 -166.277 GPRESSURE: 91000 -346.512 202.77 -149.825 160.884 -344.102 -256.682 -7.27297 -214.989 -128.515 PRESSAVG: 91000 72.8649 160.778 -84.7118 95.5968 65.0311 -77.8546 -23.3885 -60.7635 6.5355 GPRESSAVG: 91000 69.7987 160.689 -84.8 97.4676 67.5731 -78.9614 -24.2806 -62.5826 5.82967 TIMING: 91000 CPU: 273.876, 0.00290385/step Wall: 273.876, 0.00290385/step, 0.000161325 hours remaining, 209.019531 MB of memory in use. ENERGY: 91000 599.4400 1603.3382 1918.0209 79.6331 -234485.7829 23710.4085 94.1160 0.0000 23796.0538 -182684.7725 207.8169 -206480.8262 -182606.2758 207.0173 -305.1108 -273.0431 528698.9768 48.1439 47.7338 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 65.0383 73.4629 -157.846 157.456 -248.119 25.3519 -50.9122 -43.8527 19.591 GPRESSURE: 91040 97.2661 113.931 -189.307 122.27 -188.753 -8.27384 -32.2109 -48.1088 33.306 PRESSAVG: 91040 -41.5224 76.5753 -92.7073 117.704 67.9783 -8.48661 19.1821 -77.6318 -12.2838 GPRESSAVG: 91040 -36.6813 85.6375 -89.4813 111.066 66.765 -3.66167 20.1194 -76.3972 -16.1463 TIMING: 91040 CPU: 274.301, 0.0106223/step Wall: 274.301, 0.0106223/step, 0.000472103 hours remaining, 209.019531 MB of memory in use. ENERGY: 91040 589.4795 1611.6625 1898.3805 86.9386 -234685.6625 24076.0506 99.2107 0.0000 23583.5210 -182740.4192 205.9608 -206323.9403 -182664.2340 206.5002 -54.4967 -19.3935 528485.8146 4.7240 4.6458 PRESSURE: 91080 -201.829 66.5423 -16.3715 165.719 25.605 -129.441 27.9397 -146.357 -73.8872 GPRESSURE: 91080 -161.639 18.7708 40.6502 183.356 28.5088 -50.656 -64.758 -221.277 -22.2975 PRESSAVG: 91080 95.5612 -11.4621 -82.0983 86.1544 -57.8537 -37.0464 -18.3714 -65.9638 12.7412 GPRESSAVG: 91080 90.5207 -16.8681 -87.6298 89.6458 -54.4498 -46.8517 -21.5983 -65.7036 14.7987 TIMING: 91080 CPU: 274.416, 0.00288134/step Wall: 274.416, 0.00288134/step, 9.60448e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 91080 550.0364 1624.2274 1893.1159 79.2120 -234495.3761 23805.3991 98.5786 0.0000 23748.5971 -182696.2095 207.4024 -206444.8066 -182618.1150 206.5296 -83.3702 -51.8093 528929.2754 16.8162 16.9565 PRESSURE: 91120 -414.095 -0.0766662 -81.6514 103.967 -284.068 -126.815 -61.2465 -73.6897 -201.935 GPRESSURE: 91120 -371.597 1.54943 -26.1652 108.093 -286.3 -113.963 -35.1851 -89.3644 -159.257 PRESSAVG: 91120 -54.0648 -36.0187 -22.9364 62.2531 -29.5303 -50.2266 20.7499 -37.6753 82.9772 GPRESSAVG: 91120 -50.3049 -31.8074 -21.6107 63.4943 -30.9425 -44.5667 25.0794 -34.683 80.277 TIMING: 91120 CPU: 274.532, 0.00288752/step Wall: 274.532, 0.00288751/step, 6.4167e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 91120 590.7338 1637.6613 1898.7373 98.9349 -234215.8381 23629.7228 92.4509 0.0000 23588.1590 -182679.4382 206.0013 -206267.5972 -182603.0307 206.9842 -300.0327 -272.3848 528921.6126 -0.2060 -0.3235 PRESSURE: 91160 144.03 -26.6064 73.4481 84.0639 73.2906 -44.7928 26.3965 85.8454 274.264 GPRESSURE: 91160 103.267 -75.5491 -28.5042 83.1146 162.417 26.7885 78.5786 116.465 328.49 PRESSAVG: 91160 -92.8008 -35.7921 -91.8816 72.8425 -9.48259 -162.983 -115.395 -63.9499 5.64292 GPRESSAVG: 91160 -96.6234 -40.9404 -91.7391 76.1634 -7.81396 -163.427 -117.986 -62.948 7.76732 TIMING: 91160 CPU: 274.647, 0.00289072/step Wall: 274.647, 0.00289072/step, 3.21191e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 91160 575.3670 1641.4783 1895.7883 89.6403 -235007.3289 24249.9987 99.7977 0.0000 23776.8660 -182678.3925 207.6493 -206455.2585 -182607.6766 206.6902 163.8613 198.0579 527727.9933 -32.2135 -32.2233 PRESSURE: 91200 79.0036 18.5053 -39.8036 128.221 -164.256 -86.4614 -127.759 21.5721 -332.245 GPRESSURE: 91200 110.576 -20.343 -29.0546 114.664 -125.594 -162.642 -72.9343 61.5741 -293.88 PRESSAVG: 91200 43.0623 -19.0107 38.6895 92.1554 -47.3244 -113.4 -26.8627 17.0743 106.958 GPRESSAVG: 91200 45.4914 -15.8699 24.5764 85.7789 -44.3704 -113.003 -15.8881 11.7752 101.517 TIMING: 91200 CPU: 274.763, 0.00287834/step Wall: 274.763, 0.00287834/step, 0 hours remaining, 209.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91200 584.0460 1598.3668 1918.1432 86.9374 -234656.8722 23879.5947 103.5719 0.0000 23778.4399 -182707.7723 207.6630 -206486.2122 -182637.5353 206.4934 -139.1659 -102.9660 528587.3473 34.2320 34.2125 TCL: Setting parameter langevintemp to 211 TCL: Setting parameter langevinpistontemp to 211 TCL: Running for 600 steps PRESSURE: 91200 76.9209 20.7241 -37.7942 130.44 -160.625 -88.7909 -125.75 19.2425 -332.308 GPRESSURE: 91200 109.424 -20.3309 -29.2309 114.676 -125.598 -162.767 -73.1107 61.4488 -293.525 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 584.0460 1598.3668 1918.1432 86.9374 -234656.8719 23879.5947 103.5719 0.0000 23777.7381 -182708.4738 207.6569 -206486.2119 -182635.4641 207.6569 -138.6707 -103.2334 528587.3473 -138.6707 -103.2334 PRESSURE: 91240 51.8916 39.1324 -65.3577 80.0152 81.0558 -163.588 -148.43 -116.444 -0.722918 GPRESSURE: 91240 80.8172 -22.4508 1.96105 97.7751 122.956 -152.86 -210.514 -144.199 44.3156 PRESSAVG: 91240 12.3523 -42.8418 -52.1429 26.3536 -25.0611 -147.912 -135.346 -75.2209 -45.5818 GPRESSAVG: 91240 9.18485 -45.4123 -30.2126 31.5903 -32.2947 -146.461 -148.781 -76.3978 -34.3016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91240 CPU: 274.885, 0.00288208/step Wall: 274.885, 0.00288208/step, 0.000448324 hours remaining, 209.019531 MB of memory in use. ENERGY: 91240 586.9956 1634.2893 1879.9070 92.4993 -234976.6364 24292.0562 95.0598 0.0000 23710.4289 -182685.4003 207.0691 -206395.8292 -182610.6867 206.8126 44.0748 82.6962 528021.0398 -19.4302 -19.1372 PRESSURE: 91280 122.717 104.723 -18.4459 70.7842 23.5036 -163.517 -95.7333 -162.289 127.653 GPRESSURE: 91280 176.533 138.351 -12.6833 56.9043 55.5509 -192.259 -56.8259 -219.087 153.212 PRESSAVG: 91280 6.86067 89.0388 33.7185 96.433 43.2446 -62.11 -59.8039 -43.0122 -68.2127 GPRESSAVG: 91280 11.3301 91.3348 34.1277 101.334 44.2561 -58.8532 -58.4507 -46.7411 -73.52 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91280 CPU: 275, 0.00289175/step Wall: 275, 0.00289175/step, 0.000417697 hours remaining, 209.019531 MB of memory in use. ENERGY: 91280 551.4602 1675.2905 1892.7146 88.5238 -234602.8951 24062.7854 92.9491 0.0000 23658.8998 -182580.2716 206.6191 -206239.1714 -182514.1563 206.4038 91.2912 128.4321 528365.9816 -6.0358 -5.9779 PRESSURE: 91320 -223.097 127.732 -60.104 39.0091 -160.515 39.7311 -58.3718 28.4499 -245.119 GPRESSURE: 91320 -216.988 76.3194 -64.5561 95.3957 -94.4806 39.1341 -65.0448 -0.242362 -201.878 PRESSAVG: 91320 37.7373 107.167 -112.222 39.9794 -100.688 -103.531 -142.047 -111.027 98.2906 GPRESSAVG: 91320 36.9976 106.114 -113.581 42.6123 -97.5611 -102.592 -142.024 -110.483 96.8537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91320 CPU: 275.117, 0.0029107/step Wall: 275.117, 0.0029107/step, 0.000388093 hours remaining, 209.019531 MB of memory in use. ENERGY: 91320 582.5363 1663.8000 1893.8702 99.7031 -234620.5368 23892.0773 93.5780 0.0000 23825.7942 -182569.1777 208.0766 -206394.9720 -182495.3700 206.8884 -209.5769 -171.1157 528471.2303 11.7800 12.0967 PRESSURE: 91360 -102.477 129.134 101.607 63.4118 131.004 46.1514 158.983 40.6799 -39.6842 GPRESSURE: 91360 -39.914 156.508 172.195 -31.7244 139.442 35.1306 210.026 50.5782 -0.985705 PRESSAVG: 91360 10.2812 75.5976 -6.47032 -10.4606 10.3883 24.3409 18.1439 17.9857 -63.6596 GPRESSAVG: 91360 11.5696 68.9251 -12.3018 -20.4338 8.20197 14.0949 17.6799 25.6506 -61.9484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91360 CPU: 275.234, 0.0029358/step Wall: 275.234, 0.0029358/step, 0.000358819 hours remaining, 209.019531 MB of memory in use. ENERGY: 91360 591.9456 1676.1115 1893.7778 90.6999 -234620.9385 23949.4686 96.6991 0.0000 23720.0677 -182602.1681 207.1533 -206322.2358 -182529.0367 207.6189 -3.7190 32.8474 527222.3530 -14.3300 -14.0589 PRESSURE: 91400 -84.5183 110.21 -111.744 90.9436 -301.297 -95.4652 20.6276 -201.848 110.232 GPRESSURE: 91400 -39.9286 128.767 -48.08 85.4707 -258.894 -77.1417 40.0884 -251.205 122.377 PRESSAVG: 91400 -22.621 111.921 -19.7571 75.4371 -105.792 -48.596 85.0358 -113.611 153.411 GPRESSAVG: 91400 -23.3294 123.434 -18.1107 72.1429 -106.074 -44.058 90.2244 -114.26 153.688 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91400 CPU: 275.351, 0.00293038/step Wall: 275.351, 0.00293038/step, 0.000325597 hours remaining, 209.019531 MB of memory in use. ENERGY: 91400 602.0741 1608.8352 1909.0838 91.2740 -234265.2146 23830.6070 90.9038 0.0000 23496.0068 -182636.4298 205.1965 -206132.4366 -182565.0719 206.9381 -91.8610 -58.8150 527901.2056 8.3327 8.0948 PRESSURE: 91440 -85.733 181.757 -79.77 152.707 -355.348 -18.3928 68.6003 -88.4701 0.3299 GPRESSURE: 91440 -49.9862 175.528 -37.0624 191.561 -283.454 -13.3444 33.8811 -79.1738 -2.51556 PRESSAVG: 91440 47.7095 91.8846 -20.9132 73.2723 -195.183 26.2365 119.05 -63.5155 70.4835 GPRESSAVG: 91440 44.8647 87.8758 -24.2754 81.8314 -196.376 26.156 116.618 -60.6322 74.0488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91440 CPU: 275.469, 0.00294165/step Wall: 275.469, 0.00294165/step, 0.000294165 hours remaining, 209.019531 MB of memory in use. ENERGY: 91440 562.9931 1639.2516 1898.9888 89.1605 -234272.8459 23709.9738 88.9957 0.0000 23766.9959 -182516.4865 207.5631 -206283.4824 -182436.4275 206.6580 -146.9172 -111.9853 528438.1016 -25.6634 -25.8209 PRESSURE: 91480 -240.625 30.2829 -116.305 17.4136 -192.864 -0.0674732 -40.1927 0.142617 -263.006 GPRESSURE: 91480 -203.939 85.1439 -123.342 -55.5789 -171.102 -14.3925 -46.4657 51.7289 -220.636 PRESSAVG: 91480 73.5368 132.204 -172.155 111.847 -125.018 4.23183 -49.7408 -25.213 83.2346 GPRESSAVG: 91480 77.6269 127.475 -171.262 107.745 -129.22 8.44675 -51.8643 -23.5604 83.2304 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91480 CPU: 275.586, 0.00293254/step Wall: 275.586, 0.00293254/step, 0.00026067 hours remaining, 209.019531 MB of memory in use. ENERGY: 91480 602.4171 1662.7297 1902.0064 80.5534 -234218.9897 23707.3491 93.3933 0.0000 23728.2553 -182442.2854 207.2248 -206170.5407 -182366.6512 207.9111 -232.1650 -198.5589 528338.9499 10.5844 10.5457 PRESSURE: 91520 -19.9325 243.787 -244.23 184.34 -5.1393 32.7206 -158.989 73.2216 -150.709 GPRESSURE: 91520 -16.2006 300.764 -212.171 207.326 80.6382 62.6535 -171.35 110.128 -117.743 PRESSAVG: 91520 12.1872 139.932 -104.778 103.777 23.939 -16.2002 -34.078 6.9241 38.7455 GPRESSAVG: 91520 7.37752 139.801 -105.885 110.382 30.735 -15.7452 -37.4608 0.0154952 38.2277 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91520 CPU: 275.702, 0.00288822/step Wall: 275.702, 0.00288822/step, 0.000224639 hours remaining, 209.019531 MB of memory in use. ENERGY: 91520 588.1736 1644.5768 1906.3176 87.5995 -234616.4101 24008.2230 95.6714 0.0000 23809.7574 -182476.0908 207.9365 -206285.8481 -182397.7566 208.2981 -58.5935 -17.7684 527958.4703 24.9572 25.4468 PRESSURE: 91560 249.967 -52.3438 -149.842 -101.41 1.46109 -43.0982 -117.206 -74.5957 34.2275 GPRESSURE: 91560 270.311 -90.5189 -174.562 -137.062 40.9586 -41.4707 -24.2081 -56.1906 82.9104 PRESSAVG: 91560 91.5723 125.871 -74.9698 72.7501 102.842 34.3122 -13.7942 53.5829 -112.96 GPRESSAVG: 91560 96.8257 128.366 -73.967 62.2082 98.5405 33.5767 -11.8745 55.7479 -114.184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91560 CPU: 275.817, 0.00288348/step Wall: 275.817, 0.00288348/step, 0.000192232 hours remaining, 209.019531 MB of memory in use. ENERGY: 91560 579.2946 1622.4402 1893.3099 80.2979 -234674.4594 24116.6242 89.4556 0.0000 23819.8718 -182473.1653 208.0249 -206293.0371 -182395.2773 207.7110 95.2185 131.3932 527282.0783 27.1513 27.0609 PRESSURE: 91600 -260.592 193.488 218.051 163.93 -129.619 -110.026 131.284 -182.655 -42.7951 GPRESSURE: 91600 -257.761 185.472 241.559 208.517 -83.3025 -47.1234 102.358 -230.398 18.4179 PRESSAVG: 91600 15.0757 100.685 86.0951 59.5587 6.01089 41.5986 53.2896 -16.2063 -3.53583 GPRESSAVG: 91600 13.4418 93.0518 99.189 65.6348 8.57845 38.3925 52.4117 -11.5664 -4.91764 TIMING: 91600 CPU: 275.933, 0.0028987/step Wall: 275.933, 0.0028987/step, 0.000161039 hours remaining, 209.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91600 621.2266 1663.4390 1879.7125 82.1298 -234246.2881 23811.1224 102.4845 0.0000 23647.5619 -182438.6115 206.5200 -206086.1735 -182371.7411 207.8606 -144.3356 -107.5485 527812.2574 5.8503 5.7009 PRESSURE: 91640 -48.9161 46.8314 227.443 4.65941 7.57001 72.1213 101.42 -6.45516 -293.146 GPRESSURE: 91640 8.90107 53.671 143.822 -33.5731 25.1937 111.925 134.811 -5.37708 -261.558 PRESSAVG: 91640 30.8711 149.969 104.128 114.307 30.399 51.9442 0.374785 -31.1354 -51.3548 GPRESSAVG: 91640 36.4878 154.206 91.7755 105.501 28.7807 58.1289 9.35287 -36.2956 -54.8586 TIMING: 91640 CPU: 276.048, 0.00288327/step Wall: 276.048, 0.00288327/step, 0.000128145 hours remaining, 209.019531 MB of memory in use. ENERGY: 91640 601.9148 1637.8360 1895.7995 93.6917 -234307.5872 23886.6517 101.5811 0.0000 23662.4647 -182427.6477 206.6502 -206090.1124 -182360.6736 207.5662 -111.4975 -75.8211 528088.5450 3.3051 3.4700 PRESSURE: 91680 -82.1917 127.213 9.13527 92.9962 -130.894 44.1689 -98.8566 -77.4294 -193.988 GPRESSURE: 91680 -42.7395 86.136 54.2033 119.373 -140.055 81.0924 -111.443 -72.6227 -113.344 PRESSAVG: 91680 36.5147 27.9572 44.6911 -19.6205 4.55793 111.649 -82.1801 12.1213 -49.8059 GPRESSAVG: 91680 33.0075 24.7458 41.178 -7.88098 3.99474 108.202 -93.2663 11.0009 -44.6802 TIMING: 91680 CPU: 276.165, 0.00290707/step Wall: 276.165, 0.00290706/step, 9.69021e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 91680 590.6405 1644.5554 1911.5832 82.7890 -234253.5478 23734.9428 94.8996 0.0000 23806.4358 -182387.7015 207.9075 -206194.1373 -182313.3158 207.8411 -135.6912 -98.7126 528149.0658 -2.9111 -2.5593 PRESSURE: 91720 118.611 144.847 80.0119 143.188 85.8937 116.594 94.1698 -43.217 15.2416 GPRESSURE: 91720 171.691 164.588 106.011 112.22 132.068 193.51 114.719 -102.909 25.6132 PRESSAVG: 91720 130.731 119.416 126.057 105.682 -57.7224 53.4177 81.3334 -88.8369 -49.4511 GPRESSAVG: 91720 125.959 128.078 134.053 105.349 -55.158 52.3514 79.8215 -85.3904 -46.6701 TIMING: 91720 CPU: 276.281, 0.00291055/step Wall: 276.281, 0.00291055/step, 6.4679e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 91720 587.7229 1627.7636 1887.1540 82.5563 -234481.9903 24043.1983 89.5678 0.0000 23777.6770 -182386.3505 207.6564 -206164.0275 -182313.9500 207.6156 73.2486 109.7909 527985.1466 7.8526 8.0435 PRESSURE: 91760 44.0243 75.271 72.6704 111.388 -55.8764 -17.232 142.045 -209.881 -80.1371 GPRESSURE: 91760 103.83 47.6878 53.0515 48.3534 -72.4455 -48.4339 137.42 -168.246 -25.6741 PRESSAVG: 91760 18.4204 -11.5581 79.1292 -0.830777 3.57373 41.8659 134.072 -124.943 -64.0468 GPRESSAVG: 91760 20.0262 -16.2564 78.4206 -1.87655 5.64226 45.9391 143.225 -134.414 -67.5412 TIMING: 91760 CPU: 276.398, 0.00293256/step Wall: 276.398, 0.00293256/step, 3.2584e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 91760 609.7686 1663.9246 1899.0662 92.8606 -234672.7461 24074.0581 91.9565 0.0000 23846.0056 -182395.1059 208.2531 -206241.1115 -182323.8375 207.2543 -30.6631 1.9035 527431.7515 -14.0176 -13.9576 PRESSURE: 91800 43.6315 176.684 147.639 235.371 -17.0326 -89.1056 194.239 -155.132 -232.937 GPRESSURE: 91800 36.9686 138.023 97.1427 234.122 30.3978 -55.2305 181.941 -129.652 -171.272 PRESSAVG: 91800 122.71 132.745 98.8556 181.364 14.6064 -76.7858 151.145 -216.587 -78.0077 GPRESSAVG: 91800 125.743 130.336 98.2763 179.439 15.1135 -75.5838 148.687 -212.223 -80.8555 TIMING: 91800 CPU: 276.514, 0.00289427/step Wall: 276.514, 0.00289427/step, 0 hours remaining, 209.019531 MB of memory in use. ENERGY: 91800 565.3651 1618.5348 1909.5176 84.1155 -234235.3508 23862.5246 99.6105 0.0000 23748.0308 -182347.6519 207.3975 -206095.6827 -182270.8762 207.8611 -68.7795 -34.6352 528124.5748 19.7694 20.0004 TCL: Setting parameter langevintemp to 212 TCL: Setting parameter langevinpistontemp to 212 TCL: Running for 600 steps PRESSURE: 91800 42.7423 178.879 150.902 237.566 -17.2934 -88.5003 197.502 -154.527 -233.583 GPRESSURE: 91800 37.2323 137.976 97.8173 234.075 30.7897 -55.6377 182.615 -130.059 -171.112 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 91800 565.3651 1618.5348 1909.5176 84.1155 -234235.3504 23862.5246 99.6105 0.0000 23747.3102 -182348.3722 207.3912 -206095.6824 -182276.6275 207.3912 -69.3779 -34.3633 528124.5748 -69.3779 -34.3633 PRESSURE: 91840 132.255 76.048 15.3455 124.877 268.6 -180.026 73.3775 -151.12 -22.1336 GPRESSURE: 91840 218.664 94.2045 -90.7446 132.508 300.575 -215.934 91.0124 -135.524 -32.6035 PRESSAVG: 91840 33.5127 44.6759 14.3942 96.3612 169.286 -84.9319 70.7522 -94.6913 -257.465 GPRESSAVG: 91840 34.8086 52.7282 9.32954 102.472 166.461 -93.941 65.7645 -86.0988 -255.834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91840 CPU: 276.636, 0.0028873/step Wall: 276.636, 0.0028873/step, 0.000449136 hours remaining, 209.019531 MB of memory in use. ENERGY: 91840 564.7073 1621.6532 1891.6898 83.4214 -234510.9733 24055.0003 96.4181 0.0000 23879.6116 -182318.4717 208.5466 -206198.0833 -182247.3017 207.7919 126.2406 162.2118 527432.9482 -18.2221 -18.1881 PRESSURE: 91880 220.242 51.0111 -65.8187 72.405 -177.836 -42.5304 -86.6139 -5.6349 7.98378 GPRESSURE: 91880 220.78 67.6359 -38.8984 -1.69318 -119.174 9.71777 -45.9053 23.9156 58.3931 PRESSAVG: 91880 169.258 -3.62266 -4.76163 43.9441 -35.1884 -48.9878 15.9973 -16.0831 -15.5476 GPRESSAVG: 91880 168.313 -2.6612 -4.68716 33.9177 -37.7891 -37.6562 13.0783 -23.0667 -12.2596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91880 CPU: 276.75, 0.00284938/step Wall: 276.75, 0.00284938/step, 0.000411578 hours remaining, 209.019531 MB of memory in use. ENERGY: 91880 598.8771 1647.4716 1883.0154 97.6512 -234471.2776 24063.5763 102.1772 0.0000 23739.4661 -182339.0427 207.3227 -206078.5089 -182264.0563 207.8398 16.7965 53.3332 527470.7466 39.5074 39.4214 PRESSURE: 91920 135.822 162.67 106.953 230.031 -192.743 96.4111 -48.0508 183.916 -214.54 GPRESSURE: 91920 191.09 148.221 133.523 242.785 -200.232 61.2592 -64.4732 183.663 -151.672 PRESSAVG: 91920 63.3582 79.5245 125.972 111.764 -6.85054 90.5813 35.9268 173.046 -65.1244 GPRESSAVG: 91920 63.459 65.0967 140.032 122.973 -8.36426 85.0644 34.1492 166.609 -62.7443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91920 CPU: 276.867, 0.00291156/step Wall: 276.867, 0.00291156/step, 0.000388208 hours remaining, 209.019531 MB of memory in use. ENERGY: 91920 602.8867 1621.7938 1885.5388 95.2441 -234179.6391 23863.2744 107.8380 0.0000 23689.8883 -182313.1750 206.8897 -206003.0633 -182245.3732 208.0427 -90.4869 -53.6046 528257.6408 -2.8722 -2.5498 PRESSURE: 91960 -29.2687 -28.6459 213.907 61.4894 91.4993 -55.5522 25.7561 -47.1474 -282.582 GPRESSURE: 91960 0.976097 -87.1618 115.907 118.041 113.526 -109.404 57.7521 11.6258 -229.382 PRESSAVG: 91960 -6.01892 23.2844 225.242 103.91 0.0596447 78.8529 49.046 123.26 -74.5022 GPRESSAVG: 91960 -10.3239 34.6551 218.789 101.952 9.24611 73.8917 54.3443 129.889 -79.9909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91960 CPU: 276.983, 0.00289986/step Wall: 276.983, 0.00289986/step, 0.000354427 hours remaining, 209.019531 MB of memory in use. ENERGY: 91960 575.9936 1687.1162 1903.0935 80.4466 -234233.7978 23832.4302 103.6713 0.0000 23778.4655 -182272.5809 207.6633 -206051.0464 -182196.5234 207.7017 -73.4506 -38.2932 528035.9962 -26.8205 -27.0229 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES PRESSURE: 92000 133.003 13.4659 27.7211 74.5908 -60.9933 -3.48583 -77.7179 -107.354 -293.193 GPRESSURE: 92000 174.427 -49.7879 -29.5598 15.4938 -15.4681 -66.8317 48.2357 -150.021 -275.77 PRESSAVG: 92000 117.97 -89.3809 99.5823 -6.28943 95.0982 13.3433 -53.9256 -48.4164 -179.233 GPRESSAVG: 92000 120.527 -92.5506 95.6699 -4.2058 97.6683 14.0668 -46.8719 -47.8684 -184.83 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92000 CPU: 277.109, 0.00316387/step Wall: 277.109, 0.00316386/step, 0.00035154 hours remaining, 209.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92000 574.7167 1673.6765 1903.2591 93.8816 -234139.6387 23834.9033 94.8048 0.0000 23813.4598 -182150.9369 207.9689 -205964.3967 -182080.4414 208.3989 -73.7277 -38.9370 527983.9604 11.2784 11.1218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92040 161.867 -39.1223 61.9878 -51.2464 394.84 77.0993 47.0165 -3.87112 7.13198 GPRESSURE: 92040 192.505 -46.5596 58.487 57.387 403.662 103.251 112.627 -22.1836 66.0694 PRESSAVG: 92040 43.4792 75.8365 62.9345 96.2241 70.8466 35.2699 -4.91175 -60.1278 -175.562 GPRESSAVG: 92040 44.4701 77.7092 60.7309 88.961 64.0525 41.2347 -5.33931 -57.8873 -169.78 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92040 CPU: 277.232, 0.00305416/step Wall: 277.232, 0.00305416/step, 0.000305416 hours remaining, 209.019531 MB of memory in use. ENERGY: 92040 599.6931 1666.7153 1889.3798 83.0169 -234911.5764 24506.1494 96.9434 0.0000 23913.8317 -182155.8467 208.8454 -206069.6784 -182082.3563 208.4884 187.9466 220.7457 527084.2957 -20.4120 -20.4192 PRESSURE: 92080 68.5338 242.575 160.556 180.696 -96.2168 -7.6798 273.027 -61.0819 -12.9059 GPRESSURE: 92080 162.788 182.263 197.472 196.282 -84.1252 63.4214 285.377 -86.3417 -8.51564 PRESSAVG: 92080 40.3674 31.5463 11.0038 -11.6949 72.2614 14.2451 70.4045 -48.5925 -32.2012 GPRESSAVG: 92080 35.2635 25.5037 17.4153 -14.6574 71.1468 9.1944 66.7616 -53.1706 -25.4207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92080 CPU: 277.346, 0.00286059/step Wall: 277.346, 0.0028606/step, 0.000254275 hours remaining, 209.019531 MB of memory in use. ENERGY: 92080 592.8719 1673.1167 1896.6510 78.3126 -234451.5223 23945.5770 96.5987 0.0000 24032.3958 -182135.9985 209.8809 -206168.3943 -182061.6320 208.8530 -13.5296 23.3824 527651.9673 26.8092 26.9965 PRESSURE: 92120 21.0204 130.763 -90.9724 55.7103 -169.424 47.9087 61.2058 50.8449 -13.0079 GPRESSURE: 92120 61.0157 217.674 -79.4397 -50.4057 -146.323 146.45 30.1048 45.0904 29.324 PRESSAVG: 92120 37.2596 102.301 -17.1273 32.0191 19.8823 49.7398 129.042 28.4899 -112.181 GPRESSAVG: 92120 38.0256 104.729 -21.5555 39.015 20.5805 57.9479 128.783 33.0984 -112.985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92120 CPU: 277.462, 0.00289129/step Wall: 277.462, 0.0028913/step, 0.000224879 hours remaining, 209.019531 MB of memory in use. ENERGY: 92120 551.4391 1663.3210 1903.8714 87.6690 -233885.9383 23596.0404 98.5453 0.0000 23869.0456 -182116.0065 208.4543 -205985.0521 -182048.0654 208.4206 -53.8038 -18.6611 528278.5773 -18.3464 -18.1264 LDB: ============= START OF LOAD BALANCING ============== 281.21 LDB: ============== END OF LOAD BALANCING =============== 281.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 281.211 PRESSURE: 92160 65.9317 88.2484 -45.3679 57.2991 -5.80153 -23.0994 -13.9807 33.4937 37.0625 GPRESSURE: 92160 87.4643 108.422 24.502 7.47935 69.353 -26.5968 -40.8923 51.3069 46.349 PRESSAVG: 92160 19.887 63.646 -42.1796 5.73585 -27.6118 -42.4362 56.3024 -11.6713 35.2181 GPRESSAVG: 92160 25.5809 60.4529 -40.1636 11.4949 -26.7001 -43.5373 59.6671 -20.3254 27.5847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92160 CPU: 277.581, 0.00297848/step Wall: 277.581, 0.00297848/step, 0.000198565 hours remaining, 207.914062 MB of memory in use. ENERGY: 92160 591.3150 1679.8132 1913.8882 95.7780 -234129.0602 23835.6802 100.5742 0.0000 23800.4034 -182111.6080 207.8548 -205912.0114 -182041.3234 207.8840 32.3976 67.7221 527523.5230 9.1645 8.8219 PRESSURE: 92200 -200.398 147.605 86.5741 180.149 173.789 -183.041 18.1681 -129.57 -29.481 GPRESSURE: 92200 -153.173 205.415 29.0813 136.116 205.018 -108.562 -25.787 -103.355 13.3526 PRESSAVG: 92200 -7.37734 23.2191 0.962264 28.937 38.8539 -54.0022 -24.2607 1.48411 -125.784 GPRESSAVG: 92200 -7.28639 24.4796 6.98289 22.9303 35.4917 -54.484 -30.9549 8.46638 -121.526 TIMING: 92200 CPU: 277.698, 0.00293576/step Wall: 277.698, 0.00293576/step, 0.000163098 hours remaining, 207.914062 MB of memory in use. ENERGY: 92200 564.8672 1679.4554 1912.6519 88.5978 -234069.6851 23759.4313 93.8708 0.0000 23827.6340 -182143.1767 208.0927 -205970.8107 -182068.7842 208.1646 -18.6967 21.7327 527619.2360 -31.4359 -31.1067 PRESSURE: 92240 121.001 71.2376 105.63 145.133 97.0104 47.9237 2.91284 120.376 -102.497 GPRESSURE: 92240 115.59 21.8712 165.856 221.618 136.398 9.12892 -25.5565 66.6558 -36.7097 PRESSAVG: 92240 76.6758 -35.0073 175.508 22.5762 26.9571 21.2838 76.8223 84.3757 -70.0027 GPRESSAVG: 92240 76.5707 -23.9683 161.989 24.5762 29.6993 20.7517 87.0013 79.1018 -72.7121 TIMING: 92240 CPU: 277.816, 0.00294101/step Wall: 277.816, 0.00294101/step, 0.000130712 hours remaining, 207.914062 MB of memory in use. ENERGY: 92240 594.2424 1719.6740 1896.6713 85.0967 -234116.3977 23892.3517 99.4378 0.0000 23783.9977 -182044.9261 207.7116 -205828.9238 -181974.6335 208.5143 38.5047 71.7593 528158.5503 11.2101 11.1860 LDB: ============= START OF LOAD BALANCING ============== 281.506 LDB: Largest compute 4827 load 0.028021 is 24.3% of average load 0.115122 LDB: Average compute 0.001698 is 1.5% of average load 0.115122 LDB: TIME 281.509 LOAD: AVG 0.115122 MAX 0.163709 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.914 MB LDB: TIME 281.509 LOAD: AVG 0.115122 MAX 0.163709 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.914 MB LDB: TIME 281.509 LOAD: AVG 0.115122 MAX 0.163709 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 281.511 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 281.515 PRESSURE: 92280 107.72 -26.4842 169.47 36.4101 133.143 -88.2312 66.2988 -18.3938 -237.685 GPRESSURE: 92280 155.989 -14.6716 202.654 -11.2438 131.735 -33.6512 -6.34027 -3.49198 -170.931 PRESSAVG: 92280 49.6133 45.0079 143.836 115.576 60.3658 -31.6607 41.4412 29.9618 -232.935 GPRESSAVG: 92280 49.8853 35.4574 151.732 111.03 61.6977 -30.0964 29.9642 32.9871 -233.914 TIMING: 92280 CPU: 277.941, 0.00314105/step Wall: 277.941, 0.00314105/step, 0.000104702 hours remaining, 209.707031 MB of memory in use. ENERGY: 92280 597.4980 1664.6883 1905.9244 85.5813 -234228.4984 24023.1756 93.8258 0.0000 23812.3249 -182045.4801 207.9590 -205857.8050 -181976.4672 209.0671 1.0593 38.9308 528198.8534 -40.9853 -40.7772 PRESSURE: 92320 -128.995 -22.4811 61.6932 -16.6791 197.139 28.4989 2.44707 73.2252 39.1196 GPRESSURE: 92320 -56.513 10.1666 55.4214 -30.2808 160.547 60.5134 -19.0108 0.746861 95.097 PRESSAVG: 92320 76.8313 -18.2645 167.464 21.6275 116.804 -14.358 66.9304 40.6355 -83.3472 GPRESSAVG: 92320 74.1763 -26.6769 174.413 20.6637 119.889 -17.3049 65.8926 38.8338 -84.0032 TIMING: 92320 CPU: 278.058, 0.0029108/step Wall: 278.058, 0.0029108/step, 6.46845e-05 hours remaining, 209.707031 MB of memory in use. ENERGY: 92320 569.3259 1626.7717 1915.3686 84.5769 -234249.6390 23936.3535 88.4974 0.0000 23959.2375 -182069.5076 209.2420 -206028.7451 -181993.7438 208.6965 35.7546 66.3768 527810.6770 36.7629 36.6874 PRESSURE: 92360 157.565 126.838 12.4314 20.6034 100.418 -171.862 54.3534 -135.406 99.6051 GPRESSURE: 92360 196.017 176.613 -37.2459 44.7057 152.734 -158.675 19.0132 -138.773 116.231 PRESSAVG: 92360 -22.1994 30.6348 26.5645 -24.0616 129.267 -113.591 25.6433 -77.3339 -75.7128 GPRESSAVG: 92360 -22.8968 38.6853 15.2517 -24.4486 128.692 -117.166 35.7931 -79.2392 -74.2083 TIMING: 92360 CPU: 278.174, 0.00290754/step Wall: 278.174, 0.00290754/step, 3.2306e-05 hours remaining, 209.707031 MB of memory in use. ENERGY: 92360 585.7858 1656.4973 1887.8998 81.2201 -234250.4040 24054.9274 96.0542 0.0000 23814.1718 -182073.8476 207.9751 -205888.0194 -182000.8289 208.0456 119.1960 154.9942 527545.7626 10.4516 10.5288 PRESSURE: 92400 -70.236 175.521 157.389 47.1012 -134.21 5.4832 228.706 19.3525 -108.126 GPRESSURE: 92400 -21.8471 185.781 177.442 -27.5077 -134.608 15.3787 231.077 -3.14406 -50.7903 PRESSAVG: 92400 97.6505 106.518 51.0222 -19.4916 44.4445 -50.1476 122.394 -17.7748 -82.8475 GPRESSAVG: 92400 98.8378 105.708 48.4307 -20.4013 37.5095 -53.061 124.74 -16.9208 -77.6217 TIMING: 92400 CPU: 278.289, 0.00287896/step Wall: 278.289, 0.00287896/step, 0 hours remaining, 209.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92400 566.5553 1676.8906 1889.1493 85.4785 -233801.8098 23663.4496 100.2785 0.0000 23725.0217 -182094.9863 207.1965 -205820.0080 -182022.0060 207.9942 -104.1907 -69.0817 528242.6924 19.7492 19.5752 TCL: Setting parameter langevintemp to 213 TCL: Setting parameter langevinpistontemp to 213 TCL: Running for 600 steps PRESSURE: 92400 -73.4975 177.284 155.928 48.8652 -134.333 5.12648 227.245 18.996 -110.192 GPRESSURE: 92400 -22.4301 186.41 177.323 -26.8788 -133.552 15.6382 230.958 -2.88434 -50.5976 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 566.5553 1676.8906 1889.1493 85.4785 -233801.8100 23663.4496 100.2785 0.0000 23724.2969 -182095.7113 207.1902 -205820.0082 -182026.3623 207.1902 -106.0072 -68.8600 528242.6924 -106.0072 -68.8600 PRESSURE: 92440 98.6536 55.0598 33.5553 -18.6622 -217.447 -13.1779 101.726 -6.11174 -70.2463 GPRESSURE: 92440 131.24 48.8988 21.0646 -31.6361 -181.743 -61.7868 48.9156 121.729 -20.493 PRESSAVG: 92440 111.989 73.9682 -85.8427 -33.8547 -42.9229 -39.9396 -6.96397 -35.9097 -42.8025 GPRESSAVG: 92440 114.002 75.3466 -81.2357 -37.4921 -43.3278 -46.1796 -12.8265 -30.626 -46.5491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92440 CPU: 278.412, 0.00289468/step Wall: 278.412, 0.00289468/step, 0.000450284 hours remaining, 209.707031 MB of memory in use. ENERGY: 92440 562.8458 1691.6775 1884.9892 88.9345 -233919.0903 23736.6624 100.4100 0.0000 23796.4756 -182057.0953 207.8205 -205853.5709 -181984.3995 207.7805 -63.0133 -23.6655 528271.8547 8.7546 8.0418 PRESSURE: 92480 -309.824 120.66 -124.055 127.331 89.6048 -76.3435 -89.3264 10.1714 -7.7669 GPRESSURE: 92480 -207.683 72.3036 -128.783 167.052 124.196 -114.228 -71.9117 73.9801 -25.7395 PRESSAVG: 92480 -44.0468 52.2286 -58.2991 17.1994 -37.2495 -8.1772 -10.5487 35.1083 -37.8794 GPRESSAVG: 92480 -44.7658 46.9678 -58.513 28.5729 -32.3219 1.17245 -11.1122 40.4515 -41.3788 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92480 CPU: 278.53, 0.0029404/step Wall: 278.53, 0.0029404/step, 0.000424725 hours remaining, 209.707031 MB of memory in use. ENERGY: 92480 572.0686 1674.7101 1905.6981 77.4882 -233897.9520 23709.3695 100.5179 0.0000 23894.3672 -181963.7324 208.6755 -205858.0996 -181888.0296 208.5045 -75.9955 -36.4090 527834.1523 -39.7252 -39.4889 PRESSURE: 92520 246.883 -4.22435 137.342 44.9999 -229.888 -117.52 93.007 -99.0207 100.905 GPRESSURE: 92520 288.535 -24.84 41.9364 -10.2288 -178.083 -48.3259 35.8391 -140.77 115.289 PRESSAVG: 92520 43.8652 37.167 89.2659 72.5077 -33.82 -124.147 82.0144 -58.5094 63.5905 GPRESSAVG: 92520 42.0666 43.4159 87.284 66.0094 -34.4078 -122.459 83.5027 -64.2865 65.9291 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92520 CPU: 278.645, 0.0028891/step Wall: 278.645, 0.0028891/step, 0.000385214 hours remaining, 209.707031 MB of memory in use. ENERGY: 92520 564.9859 1653.4991 1912.3654 94.2672 -233924.5182 23778.0400 87.6621 0.0000 23928.6494 -181905.0490 208.9748 -205833.6985 -181834.9316 209.0035 39.3002 75.2471 527475.6982 24.5452 24.5293 PRESSURE: 92560 89.3793 -104.646 -15.5972 -67.4357 -91.2207 136.464 -108.355 125.34 -157.64 GPRESSURE: 92560 141.688 -101.285 2.56711 -70.0545 -71.1138 131.935 -68.6416 121.25 -124.003 PRESSAVG: 92560 98.0352 -38.8266 13.1637 7.75602 -116.399 -6.54508 -45.9516 -21.31 -104.326 GPRESSAVG: 92560 99.5677 -32.0392 19.6691 7.58535 -119.838 -5.62744 -52.54 -22.7459 -103.352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92560 CPU: 278.761, 0.00289541/step Wall: 278.761, 0.00289541/step, 0.000353884 hours remaining, 209.707031 MB of memory in use. ENERGY: 92560 561.5550 1644.6579 1893.4339 95.9254 -233885.6361 23728.2488 94.0791 0.0000 24046.6014 -181821.1347 210.0050 -205867.7361 -181747.3779 209.0731 -53.1606 -17.8096 528033.9664 -40.8967 -41.2074 PRESSURE: 92600 -8.83682 -17.7818 -58.4795 27.4284 -378.296 13.7853 -139.442 69.5559 162.83 GPRESSURE: 92600 13.3232 -20.6772 -54.0347 2.3076 -336.241 5.64184 -163.255 49.0625 195.935 PRESSAVG: 92600 125.712 -125.643 -23.1022 -89.4277 -35.9557 12.4042 -128.301 25.5896 -41.8696 GPRESSAVG: 92600 126.843 -128.537 -19.0453 -91.0993 -32.9032 17.1265 -126.537 19.7246 -47.5663 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92600 CPU: 278.876, 0.00288174/step Wall: 278.876, 0.00288174/step, 0.000320193 hours remaining, 209.707031 MB of memory in use. ENERGY: 92600 611.2556 1641.6806 1921.2371 74.9450 -233959.6101 23780.9395 99.5757 0.0000 24109.4103 -181720.5663 210.5535 -205829.9767 -181644.5367 209.6516 -74.7677 -42.3274 527975.1047 15.9621 15.4578 PRESSURE: 92640 96.2369 66.8226 35.9362 126.773 100.858 -242.745 43.0067 -138.844 93.1513 GPRESSURE: 92640 93.827 -11.5555 66.0153 108.599 111.073 -284.55 34.9171 -85.6045 177.277 PRESSAVG: 92640 77.3292 43.1461 -5.67018 103.485 -72.2897 -81.4912 -28.3247 15.8695 5.31264 GPRESSAVG: 92640 72.4697 37.0713 -14.6386 108.076 -76.0001 -84.6185 -24.9297 21.3523 13.8558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92640 CPU: 278.994, 0.00294472/step Wall: 278.994, 0.00294472/step, 0.000294472 hours remaining, 209.707031 MB of memory in use. ENERGY: 92640 598.4313 1677.8602 1914.0495 93.9233 -234096.3725 23910.9346 108.3459 0.0000 24112.2991 -181680.5285 210.5787 -205792.8276 -181605.9379 210.1554 96.7486 127.3924 527692.8074 3.4507 3.4418 PRESSURE: 92680 138.741 -211.218 -21.9869 -162.271 53.6711 19.4615 -3.27278 93.9507 -53.3633 GPRESSURE: 92680 193.759 -273.062 -12.2061 -146.009 76.9997 -8.26856 -89.1125 121.285 -41.8397 PRESSAVG: 92680 98.494 -138.626 -17.4853 -88.9962 42.4625 -18.682 -6.88232 77.8901 -63.6563 GPRESSAVG: 92680 101.882 -143.452 -15.1877 -86.837 43.6863 -20.3893 -11.4389 81.3622 -67.2667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92680 CPU: 279.112, 0.00294152/step Wall: 279.112, 0.00294152/step, 0.000261469 hours remaining, 209.707031 MB of memory in use. ENERGY: 92680 557.4389 1711.7168 1898.1720 85.5053 -233839.0609 23695.6903 99.1102 0.0000 24129.9351 -181661.4923 210.7327 -205791.4274 -181592.8173 209.6567 46.3495 76.3065 527653.2514 25.7668 26.1007 PRESSURE: 92720 -93.1111 -96.1823 18.9311 -50.7444 -53.1349 15.6897 56.8312 45.4165 13.7605 GPRESSURE: 92720 -104.466 -83.7697 39.9694 -52.3081 31.4399 19.6755 78.794 36.7075 41.3199 PRESSAVG: 92720 115.689 -42.0419 22.681 13.8126 -148.216 -94.8974 45.0954 -38.0964 -88.6696 GPRESSAVG: 92720 113.87 -36.6817 22.0924 9.25307 -146.616 -92.9019 48.903 -40.2725 -88.2067 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92720 CPU: 279.229, 0.00292071/step Wall: 279.229, 0.00292071/step, 0.000227166 hours remaining, 209.707031 MB of memory in use. ENERGY: 92720 588.8165 1646.3375 1902.1384 75.9662 -233564.5792 23689.0424 91.7464 0.0000 23906.3689 -181664.1628 208.7803 -205570.5317 -181587.3902 209.3509 -44.1618 -10.5689 528019.2019 -40.3989 -40.3175 PRESSURE: 92760 364.312 63.7052 15.1894 81.9513 -2.18809 31.2653 78.0027 3.42983 -112.304 GPRESSURE: 92760 377.669 47.0354 -7.1655 82.6645 41.7386 -31.7656 110.239 -13.1236 -69.0551 PRESSAVG: 92760 9.73949 1.66986 -85.2642 33.0976 -9.42992 -47.3367 -33.9533 -63.7131 35.5484 GPRESSAVG: 92760 11.2045 5.57785 -81.5669 36.3521 -12.2463 -47.5878 -34.8081 -62.629 37.3328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92760 CPU: 279.345, 0.00290393/step Wall: 279.345, 0.00290393/step, 0.000193595 hours remaining, 209.707031 MB of memory in use. ENERGY: 92760 567.7027 1693.7810 1900.3115 86.7316 -233687.8793 23796.0852 95.7522 0.0000 23941.7203 -181605.7948 209.0890 -205547.5151 -181531.6543 208.7955 83.2733 116.7842 528069.2040 11.9526 12.0970 PRESSURE: 92800 -42.4266 40.2577 -54.5447 72.539 -133.622 86.601 65.3388 -69.0387 -59.3157 GPRESSURE: 92800 -33.7257 50.6235 -24.5253 95.2381 -69.8829 138.359 78.5369 -64.5498 -31.5618 PRESSAVG: 92800 97.1672 83.5213 -115.335 106.122 13.0581 52.1214 -26.4956 -26.7056 -138.864 GPRESSAVG: 92800 99.214 82.1963 -123.554 109.601 18.7249 46.8097 -26.0392 -26.9779 -145.752 TIMING: 92800 CPU: 279.46, 0.0028761/step Wall: 279.46, 0.0028761/step, 0.000159783 hours remaining, 209.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92800 580.1985 1728.7749 1899.9234 91.9493 -233903.8894 23817.1285 97.5103 0.0000 24095.7094 -181592.6951 210.4338 -205688.4045 -181520.5677 210.0294 -78.4549 -45.0568 528059.2406 -9.5463 -9.2711 PRESSURE: 92840 98.1158 -67.201 -128.107 -28.8564 16.2251 208.416 -42.289 -43.5112 -214.656 GPRESSURE: 92840 99.2837 -54.7076 -84.6157 -31.2842 71.3061 202.475 -76.6302 -65.915 -177.315 PRESSAVG: 92840 47.8458 11.8613 -155.946 51.4142 129.963 102.329 -30.6632 -113.333 -18.5371 GPRESSAVG: 92840 41.3629 2.30668 -160.353 51.3774 132.52 105.478 -25.3972 -120.78 -13.7073 TIMING: 92840 CPU: 279.575, 0.00287683/step Wall: 279.575, 0.00287683/step, 0.000127859 hours remaining, 209.707031 MB of memory in use. ENERGY: 92840 571.5182 1690.0333 1882.8004 87.3943 -233794.6877 23722.7322 91.2675 0.0000 24131.3788 -181617.5629 210.7453 -205748.9417 -181538.9779 210.1424 -33.4384 -2.2416 528114.7430 53.0907 53.3919 PRESSURE: 92880 -281.733 107.481 33.2639 71.9663 -40.4824 98.1341 -0.458987 -144.909 -212.426 GPRESSURE: 92880 -230.809 112.973 6.25781 91.114 -7.82062 168.357 -26.4075 -175.025 -202.001 PRESSAVG: 92880 64.8099 66.415 -73.2612 75.6137 27.3962 213.367 -56.2213 -42.6815 -216.896 GPRESSAVG: 92880 70.7197 81.2737 -59.6564 68.8192 20.4719 215.019 -64.0508 -33.2339 -216.752 TIMING: 92880 CPU: 279.689, 0.00286555/step Wall: 279.689, 0.00286555/step, 9.55184e-05 hours remaining, 209.707031 MB of memory in use. ENERGY: 92880 567.4725 1698.3718 1892.3526 89.5027 -233470.7639 23614.0069 99.7284 0.0000 23961.6789 -181547.6502 209.2633 -205509.3291 -181474.4155 210.3660 -178.2139 -146.8766 528467.2214 -41.5633 -41.8535 PRESSURE: 92920 65.9473 16.0566 -13.4429 -51.2055 91.2221 115.786 -67.825 -9.83766 -108.131 GPRESSURE: 92920 111.385 -21.803 -44.7997 -8.34 51.1566 122.575 -137.085 35.2687 -17.1116 PRESSAVG: 92920 -6.29804 30.4195 -51.4053 -24.3058 80.8084 164.01 -92.796 -23.2872 -24.86 GPRESSAVG: 92920 -9.10837 17.0589 -60.8334 -23.4051 81.0547 154.407 -93.9275 -21.3622 -21.3126 TIMING: 92920 CPU: 279.805, 0.00288006/step Wall: 279.805, 0.00288006/step, 6.40013e-05 hours remaining, 209.707031 MB of memory in use. ENERGY: 92920 585.0973 1688.7949 1895.9918 93.5981 -233904.1897 23949.3287 97.4689 0.0000 24079.9463 -181513.9636 210.2962 -205593.9099 -181442.4685 210.7583 16.3463 48.4767 527893.7827 16.5501 16.8779 PRESSURE: 92960 118.59 85.9012 103.691 71.3564 -129.223 105.588 44.6564 128.926 -92.9858 GPRESSURE: 92960 192.195 49.7429 104.503 168.924 -119.836 128.653 0.204958 113.627 -66.7626 PRESSAVG: 92960 113.159 68.0992 -7.93528 23.8212 15.6757 25.5476 -80.6485 -13.5433 -137.116 GPRESSAVG: 92960 114.824 81.0717 6.13714 26.0819 17.9464 34.5907 -77.2791 -17.184 -139.627 TIMING: 92960 CPU: 279.92, 0.00289643/step Wall: 279.92, 0.00289643/step, 3.21826e-05 hours remaining, 209.707031 MB of memory in use. ENERGY: 92960 604.5879 1597.2611 1901.1393 86.6967 -233712.1052 23846.7229 95.3376 0.0000 24064.5843 -181515.7755 210.1620 -205580.3598 -181435.4655 210.3979 -34.5394 1.8657 528039.0882 -2.7605 -2.2853 PRESSURE: 93000 37.8375 -100.702 158.034 -80.4061 -60.241 128.562 110.99 137.321 161.485 GPRESSURE: 93000 92.6996 -107.669 69.2422 -48.5918 -41.9755 114.623 199.539 71.24 181.31 PRESSAVG: 93000 28.8342 -5.79497 -23.3125 -4.61888 -83.2401 74.6242 -70.9343 91.092 -2.23901 GPRESSAVG: 93000 30.7712 -12.4819 -35.4743 -11.2504 -89.5926 79.1395 -67.7363 90.8455 1.25035 TIMING: 93000 CPU: 280.038, 0.00292619/step Wall: 280.038, 0.00292619/step, 0 hours remaining, 209.707031 MB of memory in use. ENERGY: 93000 567.0386 1668.4072 1900.2716 80.6581 -233530.3915 23771.9265 96.9955 0.0000 23952.9475 -181492.1465 209.1870 -205445.0940 -181417.2456 210.1965 46.3606 77.3446 527817.8857 -18.8816 -19.1904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 214 TCL: Setting parameter langevinpistontemp to 214 TCL: Running for 600 steps PRESSURE: 93000 34.0189 -101.956 159.716 -81.6607 -58.6176 126.337 112.672 135.096 166.116 GPRESSURE: 93000 92.8978 -108.099 69.5444 -49.0214 -42.3599 114.45 199.841 71.0673 182.437 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 93000 567.0386 1668.4072 1900.2716 80.6581 -233530.3923 23771.9266 96.9955 0.0000 23952.2373 -181492.8575 209.1808 -205445.0948 -181421.4726 209.1808 47.1725 77.6582 527817.8857 47.1725 77.6582 PRESSURE: 93040 -24.6962 -161.231 160.523 -72.3634 15.4055 66.285 95.0454 111.42 -375.563 GPRESSURE: 93040 36.1522 -124.849 123.331 -50.7073 11.1223 93.7077 50.3286 94.7463 -336.104 PRESSAVG: 93040 108.124 -35.3659 57.0592 17.5522 15.5409 78.157 1.83844 112.944 -48.3303 GPRESSAVG: 93040 109.609 -34.6972 58.8052 19.4288 18.1688 69.6479 -0.275734 110.807 -52.9584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93040 CPU: 280.384, 0.00291207/step Wall: 280.384, 0.00291207/step, 0.000452989 hours remaining, 209.832031 MB of memory in use. ENERGY: 93040 585.2686 1621.6098 1884.7043 85.8850 -233568.8425 23604.9909 94.5664 0.0000 24184.3870 -181507.4306 211.2083 -205691.8176 -181433.9184 210.3166 -128.2847 -96.2765 528765.7325 25.1115 24.9397 PRESSURE: 93080 -211.953 -39.2959 -68.0003 115.679 55.4936 -2.28126 -89.4965 12.8398 92.3438 GPRESSURE: 93080 -140.155 5.58495 -138.472 64.5949 82.2985 9.21907 -72.3477 -21.782 105.403 PRESSAVG: 93080 -21.4518 -190.051 76.4325 -69.2679 69.4146 99.3839 25.8611 140.479 -31.0905 GPRESSAVG: 93080 -25.3786 -191.487 72.4051 -74.6149 65.5424 106.738 32.3684 140.205 -24.3359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93080 CPU: 280.502, 0.0029646/step Wall: 280.502, 0.0029646/step, 0.000428221 hours remaining, 209.832031 MB of memory in use. ENERGY: 93080 576.6776 1698.7019 1905.6357 85.9237 -233780.9704 23843.0795 91.3634 0.0000 24074.6763 -181504.9122 210.2501 -205579.5885 -181431.5664 210.3396 -21.3718 15.8486 528288.5244 5.6241 5.2759 PRESSURE: 93120 -249.914 -56.3013 -53.5269 98.6432 -53.2793 11.9547 19.3257 -17.56 -123.677 GPRESSURE: 93120 -211.468 -54.9254 26.3472 113.02 -11.1533 -12.052 8.88657 -23.2952 -94.0191 PRESSAVG: 93120 -131.094 -47.4273 -35.7156 119.472 56.7482 -65.6619 -13.2296 -76.5996 25.1374 GPRESSAVG: 93120 -130.739 -41.3165 -23.6478 121.835 62.3642 -71.1581 -24.6943 -76.2287 20.6512 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93120 CPU: 280.619, 0.00291399/step Wall: 280.619, 0.00291399/step, 0.000388531 hours remaining, 209.832031 MB of memory in use. ENERGY: 93120 590.7925 1695.4698 1909.9148 87.8993 -233453.6033 23535.2935 97.9331 0.0000 24044.5735 -181491.7269 209.9872 -205536.3004 -181415.3063 210.0822 -142.2900 -105.5469 528309.2965 -16.4028 -15.9079 PRESSURE: 93160 -305.345 -166.434 3.37271 -105.283 -188.127 -74.933 148.566 -40.1869 -257.735 GPRESSURE: 93160 -233.788 -124.25 0.932917 -156.928 -142.573 -122.998 54.7565 -57.9332 -279.415 PRESSAVG: 93160 -96.4417 -6.27861 -80.1589 106.349 1.58812 -60.5579 44.9415 -65.3156 46.011 GPRESSAVG: 93160 -92.5397 -15.5596 -86.2492 109.559 -0.936558 -55.131 51.4836 -66.8881 44.221 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93160 CPU: 280.734, 0.0028722/step Wall: 280.734, 0.0028722/step, 0.000351047 hours remaining, 209.832031 MB of memory in use. ENERGY: 93160 580.6614 1686.9915 1913.5227 85.9521 -233431.6383 23396.3356 95.3123 0.0000 24212.4301 -181460.4326 211.4532 -205672.8627 -181390.1644 210.0127 -250.4021 -218.5918 528467.9099 -16.2809 -16.4184 PRESSURE: 93200 53.0269 140.335 -13.0442 128.083 26.3081 -270.505 68.4222 -97.4841 290.232 GPRESSURE: 93200 62.968 94.3893 24.8009 126.781 88.2411 -272.583 0.679495 -71.4082 339.126 PRESSAVG: 93200 35.5778 -21.402 -35.684 -13.6268 -69.1714 -168.46 88.4979 -46.1377 46.8935 GPRESSAVG: 93200 27.702 -21.6996 -37.1244 -6.22299 -62.5567 -170.142 85.7829 -38.4598 47.9956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93200 CPU: 280.849, 0.00288851/step Wall: 280.849, 0.00288851/step, 0.000320945 hours remaining, 209.832031 MB of memory 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 572.9629 1717.6824 1888.3149 89.5022 -233586.3623 23792.5119 97.8170 0.0000 24024.4502 -181403.1208 209.8115 -205427.5709 -181332.5433 210.6404 123.1889 163.4449 527645.1506 4.4333 4.3803 PRESSURE: 93240 51.9232 -89.3526 -10.2424 -154.692 -163.853 54.1887 46.1022 192.352 54.2687 GPRESSURE: 93240 91.3997 -74.7155 -35.3625 -158.483 -125.982 6.00933 21.2936 237.898 81.7899 PRESSAVG: 93240 39.7039 89.1684 -2.3818 49.1165 -8.14715 -178.548 55.278 -21.4671 43.8558 GPRESSAVG: 93240 41.3866 83.7704 3.38531 49.0336 -10.5983 -182.664 54.0744 -23.9458 45.3652 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93240 CPU: 280.966, 0.00291362/step Wall: 280.966, 0.00291362/step, 0.000291362 hours remaining, 209.832031 MB of memory in use. ENERGY: 93240 599.7461 1691.7363 1899.4976 90.0122 -233622.4730 23732.6969 101.6123 0.0000 24142.0655 -181365.1061 210.8387 -205507.1716 -181290.8967 210.7159 -19.2205 15.7359 527314.5103 25.1375 25.3845 PRESSURE: 93280 197.699 154.47 -104.526 84.2912 -131.478 63.2823 -59.2038 150.032 -52.0538 GPRESSURE: 93280 183.023 143.467 -67.3406 126.593 -113.336 94.078 -10.1464 131.751 55.1287 PRESSAVG: 93280 93.1518 118.27 17.2365 38.3057 -96.0855 -73.3806 58.7939 41.6466 -85.9199 GPRESSAVG: 93280 89.6891 121.346 10.0412 39.869 -96.7489 -71.15 59.0333 48.1382 -80.8823 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93280 CPU: 281.082, 0.00291496/step Wall: 281.082, 0.00291496/step, 0.000259107 hours remaining, 209.832031 MB of memory in use. ENERGY: 93280 586.2437 1676.7862 1901.6126 85.8212 -233509.7965 23753.1102 103.0821 0.0000 24177.2174 -181225.9230 211.1457 -205403.1404 -181146.8189 211.0690 4.7225 41.6053 527981.9685 -29.6179 -29.3141 PRESSURE: 93320 -33.2374 -40.4124 -1.7095 -58.2449 -45.739 32.5315 -4.32056 5.07173 164.595 GPRESSURE: 93320 15.0018 -67.1241 -71.428 -76.8326 -28.3335 -57.4567 4.66045 -27.8775 198.196 PRESSAVG: 93320 11.8404 62.3553 -45.5161 24.3327 -60.2063 12.2922 -18.3725 50.3346 35.5708 GPRESSAVG: 93320 20.607 65.3352 -45.448 13.871 -60.075 8.28306 -18.8326 47.8214 26.7778 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93320 CPU: 281.199, 0.00290363/step Wall: 281.199, 0.00290364/step, 0.000225838 hours remaining, 209.832031 MB of memory in use. ENERGY: 93320 594.9783 1694.3219 1913.1293 98.2871 -233485.4595 23684.3957 100.1449 0.0000 24156.7054 -181243.4968 210.9665 -205400.2022 -181168.2207 211.2118 28.5395 61.6214 527562.6944 -4.2650 -4.2301 PRESSURE: 93360 -119.02 -76.0929 107.985 -82.656 -77.5229 -49.7137 84.1673 -110.177 -306.745 GPRESSURE: 93360 -73.5468 -95.6889 155.332 -29.1681 -36.2321 -63.8006 7.14447 -110.649 -280.062 PRESSAVG: 93360 72.4839 -31.4584 -6.69151 -46.547 0.251545 -27.1824 -26.4268 -81.4511 -65.5052 GPRESSAVG: 93360 75.4078 -31.9514 -2.42423 -38.3561 -7.25802 -26.2147 -24.8958 -85.847 -60.395 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93360 CPU: 281.315, 0.00291278/step Wall: 281.315, 0.00291278/step, 0.000194185 hours remaining, 209.832031 MB of memory in use. ENERGY: 93360 576.2642 1713.3118 1901.0715 81.6820 -233225.3368 23492.7396 102.5348 0.0000 24141.3591 -181216.3737 210.8325 -205357.7329 -181139.7064 210.4283 -167.7628 -129.9469 528266.9485 2.4101 2.5849 PRESSURE: 93400 144.634 -171.33 -84.495 -128.769 59.5488 22.4296 -52.3314 -6.8622 9.1506 GPRESSURE: 93400 191.168 -134.501 -55.2743 -151.599 103.237 66.8841 -48.3695 -60.5481 25.4514 PRESSAVG: 93400 26.3172 -162.592 -30.1152 -136.331 32.515 18.7493 -16.8821 -31.0803 -17.029 GPRESSAVG: 93400 23.2644 -154.522 -30.161 -143.63 39.9265 20.6584 -17.3471 -31.5711 -20.7454 TIMING: 93400 CPU: 281.432, 0.00291266/step Wall: 281.432, 0.00291266/step, 0.000161815 hours remaining, 209.832031 MB of memory in use. ENERGY: 93400 592.0696 1690.4466 1898.7070 95.7371 -233533.7817 23772.4412 99.0324 0.0000 24208.6243 -181176.7235 211.4199 -205385.3478 -181105.4200 211.3708 71.1110 106.6189 527935.5054 13.9344 14.1485 PRESSURE: 93440 -171.778 25.8094 -77.0254 48.376 -176.406 -16.9464 -17.5755 49.4505 -14.8968 GPRESSURE: 93440 -140.496 18.1151 -128.316 28.4147 -121.981 -31.8329 -49.9003 64.5749 2.57902 PRESSAVG: 93440 34.0667 -38.0847 -3.4853 -2.0826 61.135 6.00231 33.9766 31.755 10.9809 GPRESSAVG: 93440 33.8653 -36.7113 -12.9088 -6.29285 63.7052 7.10388 37.7748 27.3529 9.05047 TIMING: 93440 CPU: 281.548, 0.00290768/step Wall: 281.548, 0.00290768/step, 0.00012923 hours remaining, 209.832031 MB of memory in use. ENERGY: 93440 586.6268 1679.4089 1898.1570 88.7351 -233123.5249 23536.3515 96.4194 0.0000 24058.0067 -181179.8196 210.1046 -205237.8263 -181107.7127 210.7120 -121.0271 -86.6326 528094.0170 35.3942 35.5403 PRESSURE: 93480 -237.327 -77.6816 -45.303 -93.2497 -61.4693 -2.05076 9.4821 120.198 -147.578 GPRESSURE: 93480 -218.631 -33.5937 -21.7414 -90.1902 -16.7749 -15.7102 46.475 82.2258 -109.131 PRESSAVG: 93480 -27.5517 -35.5315 -24.1615 -38.8267 12.9538 -49.4385 43.9056 45.0085 -89.9428 GPRESSAVG: 93480 -27.6562 -33.4993 -17.115 -35.8844 9.74388 -52.3994 36.6524 51.1993 -86.6181 TIMING: 93480 CPU: 281.664, 0.00289517/step Wall: 281.664, 0.00289517/step, 9.65057e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 93480 571.2168 1705.3578 1907.4997 89.6449 -233100.4304 23556.5656 95.7837 0.0000 24023.2600 -181151.1018 209.8011 -205174.3618 -181076.5689 209.9815 -148.7916 -114.8457 528339.4345 -34.8469 -34.8435 PRESSURE: 93520 104.842 136.856 166.257 104.573 8.11151 -73.2482 145.639 48.7086 82.7904 GPRESSURE: 93520 138.913 178.538 116.43 99.3969 -19.2619 -35.8999 147.233 83.6876 173.922 PRESSAVG: 93520 103.923 -61.1974 0.153654 -91.6218 15.0238 -78.2238 11.7445 34.5467 -15.3378 GPRESSAVG: 93520 103.809 -66.6496 -3.23263 -87.5487 14.7921 -66.3831 16.2549 29.6671 -15.3972 TIMING: 93520 CPU: 281.781, 0.00294339/step Wall: 281.781, 0.00294339/step, 6.54087e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 93520 598.6921 1665.9067 1878.8292 80.8507 -233497.3436 23905.5749 95.7354 0.0000 24162.2705 -181109.4842 211.0151 -205271.7546 -181038.5052 210.4206 65.2481 97.8578 528190.0231 34.5362 34.4014 PRESSURE: 93560 -60.3154 -125.845 -94.6373 -111.265 -60.5161 -81.6726 -122.312 45.6113 101.827 GPRESSURE: 93560 -10.0566 -115.964 -106.622 -111.686 22.1397 -86.8559 -113.852 17.414 92.2551 PRESSAVG: 93560 -8.42653 -32.154 49.3984 -40.487 -15.4275 -76.668 14.9816 57.7892 -38.5068 GPRESSAVG: 93560 -4.93361 -26.4933 49.3071 -42.7796 -20.3532 -85.2909 9.17762 62.7306 -36.798 TIMING: 93560 CPU: 281.899, 0.00294124/step Wall: 281.899, 0.00294124/step, 3.26804e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 93560 575.5557 1656.3357 1882.1332 83.4344 -233453.6931 23723.4292 94.9441 0.0000 24318.4841 -181119.3766 212.3794 -205437.8607 -181042.3926 211.6890 -6.3348 34.7794 528912.4047 -20.7870 -20.6949 PRESSURE: 93600 121.266 -30.2789 -3.23457 5.12317 381.671 124.372 4.10957 116.495 69.0031 GPRESSURE: 93600 208.153 -63.5476 61.305 40.9528 330.851 155.939 -55.94 188.89 138.079 PRESSAVG: 93600 -9.5025 -37.1101 -65.0649 -4.14499 -25.2158 -75.8867 -63.2712 -5.09329 38.557 GPRESSAVG: 93600 -10.6302 -40.4156 -60.7481 1.0804 -21.8256 -80.6979 -56.4879 -1.73708 34.899 TIMING: 93600 CPU: 282.015, 0.00288969/step Wall: 282.015, 0.00288969/step, 0 hours remaining, 209.832031 MB of memory 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 581.4553 1661.1750 1899.5602 94.6580 -233483.1355 23890.1767 93.8264 0.0000 24245.9416 -181016.3423 211.7458 -205262.2839 -180942.6573 211.7031 190.6467 225.6944 528413.2442 1.2796 0.8144 TCL: Setting parameter langevintemp to 215 TCL: Setting parameter langevinpistontemp to 215 TCL: Running for 600 steps PRESSURE: 93600 122.573 -30.4209 -0.484779 4.98108 379.778 124.296 6.85937 116.419 68.4352 GPRESSURE: 93600 208.293 -64.2826 61.4215 40.2177 331.163 155.757 -55.8235 188.708 138.062 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 581.4553 1661.1750 1899.5602 94.6580 -233483.1350 23890.1767 93.8264 0.0000 24245.2197 -181017.0637 211.7395 -205262.2834 -180945.7718 211.7395 190.2620 225.8392 528413.2442 190.2620 225.8392 PRESSURE: 93640 139.108 -58.9317 -46.7322 -20.9646 -61.557 92.1554 -14.5497 -6.67336 -417.926 GPRESSURE: 93640 127.527 -4.43224 -29.8348 -117.05 -3.9745 127.48 20.1667 -9.60246 -371.894 PRESSAVG: 93640 75.7591 -64.8033 59.7037 -19.7465 32.8243 -16.976 75.8333 -63.9997 -119.491 GPRESSAVG: 93640 76.83 -66.7399 56.4745 -19.8471 33.7746 -15.8279 77.2293 -63.252 -122.532 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93640 CPU: 282.139, 0.00292942/step Wall: 282.139, 0.00292942/step, 0.000455688 hours remaining, 209.832031 MB of memory in use. ENERGY: 93640 570.0494 1660.7164 1896.6295 94.4003 -232802.1574 23389.2231 100.9370 0.0000 23987.8597 -181102.3419 209.4919 -205090.2016 -181028.4346 210.6281 -113.4582 -82.7806 529308.1198 -3.6358 -3.9758 PRESSURE: 93680 72.056 -39.4901 -82.4206 13.728 52.7201 129.349 -38.8803 10.2933 -92.7141 GPRESSURE: 93680 75.2661 -37.2108 -92.071 91.9249 140.368 200.231 -22.3518 -10.481 -66.3958 PRESSAVG: 93680 195.764 -38.3863 -94.2366 3.32625 -17.9538 33.2129 -59.747 -84.3053 -226.469 GPRESSAVG: 93680 190.474 -41.7215 -93.1051 -1.7102 -16.2479 39.1944 -55.0626 -94.7958 -221.737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93680 CPU: 282.254, 0.00289269/step Wall: 282.254, 0.00289269/step, 0.000417832 hours remaining, 209.832031 MB of memory in use. ENERGY: 93680 584.5598 1669.0071 1904.9628 100.8724 -233348.6781 23755.7299 97.1366 0.0000 24140.2040 -181096.2056 210.8224 -205236.4096 -181019.8563 210.2211 10.6873 49.7461 528840.0172 -16.2197 -15.8371 PRESSURE: 93720 45.2294 -16.9893 -53.2112 -26.9967 -133.03 25.7913 -68.9181 -121.209 -12.2073 GPRESSURE: 93720 41.9873 -92.4275 -91.9649 -29.1995 -81.402 58.7016 -118.203 -151.392 41.5053 PRESSAVG: 93720 42.5828 -41.5305 -15.547 -17.4962 46.3809 142.067 -3.15042 0.314124 -122.482 GPRESSAVG: 93720 38.2823 -33.8586 -13.4839 -19.3212 47.7166 135.42 -10.6204 -3.12905 -120.401 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93720 CPU: 282.37, 0.00289201/step Wall: 282.37, 0.00289201/step, 0.000385601 hours remaining, 209.832031 MB of memory in use. ENERGY: 93720 589.6764 1672.0411 1906.6699 83.4658 -233202.5550 23609.7222 91.6179 0.0000 24248.0275 -181001.3342 211.7641 -205249.3617 -180928.9404 211.6160 -33.3359 0.6969 528488.9513 -11.1726 -11.4674 PRESSURE: 93760 110.069 -38.1726 -70.1521 -89.1421 -86.6922 164.549 -44.0798 13.075 289.068 GPRESSURE: 93760 181.887 34.2047 -16.4499 -108.27 -50.919 214.67 -115.986 58.0578 289.758 PRESSAVG: 93760 113.564 -21.4565 -84.5067 -47.7741 -121.357 121.666 -87.0997 -30.5922 143.488 GPRESSAVG: 93760 122.448 -25.8351 -84.9228 -47.4348 -124.981 125.646 -86.3498 -26.7009 136.879 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93760 CPU: 282.487, 0.00291975/step Wall: 282.487, 0.00291975/step, 0.000356858 hours remaining, 209.832031 MB of memory in use. ENERGY: 93760 579.6211 1681.6544 1899.5133 74.0525 -233166.7214 23715.2788 91.5303 0.0000 24184.5831 -180940.4879 211.2100 -205125.0710 -180860.6931 211.2616 104.1484 140.2420 528739.3884 45.2314 44.7820 PRESSURE: 93800 -212.249 -55.4696 -2.88244 -89.4027 -254.123 285.718 54.1145 185.197 -47.883 GPRESSURE: 93800 -228.197 -93.6364 -100.293 -99.2908 -211.764 311.945 103.374 153.483 40.646 PRESSAVG: 93800 -4.20976 45.5588 -83.7039 -11.4325 -131.683 54.5477 -48.0069 -73.4364 59.2834 GPRESSAVG: 93800 -11.5464 48.7243 -83.4405 -14.8015 -128.646 56.285 -42.0866 -70.8585 62.8149 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93800 CPU: 282.605, 0.0029436/step Wall: 282.605, 0.00294361/step, 0.000327067 hours remaining, 209.832031 MB of memory in use. ENERGY: 93800 593.7997 1651.0202 1904.1767 88.0083 -232912.5356 23409.3148 98.5386 0.0000 24243.0974 -180924.5799 211.7210 -205167.6773 -180849.0995 211.2426 -171.4185 -133.1049 529050.4144 -25.5363 -25.7925 PRESSURE: 93840 -262.912 -58.3376 4.37405 -36.989 -118.628 215.796 48.7148 110.402 171.262 GPRESSURE: 93840 -218.54 -19.263 -87.1537 -66.4965 -43.0436 240.89 105.507 87.6152 170.079 PRESSAVG: 93840 -78.7253 18.5141 -47.7155 14.9888 -72.4396 126.816 -0.155738 30.0452 197.694 GPRESSAVG: 93840 -82.7487 19.3203 -44.5763 21.1448 -72.7342 130.637 -7.45026 25.3484 203.138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93840 CPU: 282.722, 0.00293727/step Wall: 282.722, 0.00293727/step, 0.000293727 hours remaining, 209.832031 MB of memory in use. ENERGY: 93840 585.4529 1663.5896 1912.6957 90.5931 -233193.8971 23650.2556 98.1186 0.0000 24242.1176 -180951.0740 211.7124 -205193.1916 -180876.4281 211.5090 -70.0926 -30.5014 528869.5702 15.5096 15.8851 PRESSURE: 93880 136.218 86.9735 -29.903 131.373 -294.192 138.903 8.99537 85.4686 35.6654 GPRESSURE: 93880 181.016 86.9564 -85.1387 154.738 -257.898 136.897 22.5587 47.8977 58.9134 PRESSAVG: 93880 3.34838 74.8419 -42.3728 122.123 -89.7686 211.819 1.75283 118.372 78.4075 GPRESSAVG: 93880 8.66103 67.6301 -41.5573 118.738 -89.1265 211.802 -0.534373 115.361 73.1038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93880 CPU: 282.841, 0.00297042/step Wall: 282.841, 0.00297042/step, 0.000264038 hours remaining, 209.832031 MB of memory in use. ENERGY: 93880 594.8409 1717.4505 1897.7006 88.6689 -233276.4603 23694.6452 101.7150 0.0000 24279.6071 -180901.8321 212.0398 -205181.4392 -180828.2129 211.3573 -40.7696 -5.9894 528593.7814 -2.6709 -2.4539 PRESSURE: 93920 34.5111 205.954 -176.256 141.731 -87.5901 -68.4696 -120.731 -50.1167 -166.273 GPRESSURE: 93920 -21.8311 251.84 -296.66 186.079 -11.4683 -40.5181 -48.5882 -9.02639 -85.4886 PRESSAVG: 93920 -9.01037 58.6906 -98.8911 36.1707 -113.89 73.328 -49.7286 66.5391 61.3747 GPRESSAVG: 93920 -8.65764 65.7168 -99.9394 34.409 -119.934 65.5809 -51.2155 77.2121 67.9197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93920 CPU: 282.958, 0.00293666/step Wall: 282.958, 0.00293666/step, 0.000228407 hours remaining, 209.832031 MB of memory in use. ENERGY: 93920 576.0706 1678.9971 1901.6187 88.0418 -232843.0812 23463.3285 98.1822 0.0000 24184.3490 -180852.4933 211.2079 -205036.8424 -180775.9593 211.5726 -73.1175 -39.5960 528924.8538 -20.5086 -20.2240 PRESSURE: 93960 135.455 133.491 76.9095 21.7883 -131.185 -12.8696 154.728 -2.78229 -283.208 GPRESSURE: 93960 153.469 141.152 4.2186 13.4776 -86.9893 -14.5431 201.484 -15.4638 -238.369 PRESSAVG: 93960 168.772 130.058 -77.6874 33.7171 -27.2904 1.24186 -16.9812 3.79259 -111.684 GPRESSAVG: 93960 173 125.945 -80.2782 40.7651 -24.5707 -1.57207 -6.48958 4.50259 -118.398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93960 CPU: 283.075, 0.00292424/step Wall: 283.075, 0.00292424/step, 0.000194949 hours remaining, 209.832031 MB of memory in use. ENERGY: 93960 596.2621 1663.2348 1913.8814 86.0507 -232805.3458 23445.9194 98.4548 0.0000 24149.9736 -180851.5690 210.9077 -205001.5426 -180780.4558 211.9578 -92.9795 -57.2965 529263.8531 9.9323 10.0104 PRESSURE: 94000 178.327 9.0701 83.6312 -114.717 -201.595 7.17075 179.775 -41.4374 -407.349 GPRESSURE: 94000 189.227 -60.3617 -41.3063 -67.3604 -202.883 90.6368 263.491 -8.30817 -315.237 PRESSAVG: 94000 113.979 110.203 45.9751 -11.5616 -89.0693 27.178 145.161 8.97694 -72.5852 GPRESSAVG: 94000 114.6 108.694 48.1094 -8.85771 -90.1139 39.294 140.172 -3.8327 -72.3728 TIMING: 94000 CPU: 283.194, 0.00296875/step Wall: 283.194, 0.00296875/step, 0.000164931 hours remaining, 209.832031 MB of memory 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 605.0431 1692.5246 1907.8149 87.7632 -232770.1709 23324.2898 107.0502 0.0000 24211.4270 -180834.2581 211.4444 -205045.6851 -180759.0001 211.9438 -143.5389 -109.6310 528773.5946 -15.8920 -15.9622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94040 -193.829 69.8482 -21.2119 1.35741 -117.393 -77.2067 60.3861 -96.6938 -203 GPRESSURE: 94040 -73.1841 136.162 -36.5271 -67.5863 -134.73 -139.009 4.17498 -64.91 -194.482 PRESSAVG: 94040 49.8872 37.2508 5.84837 -60.2084 -27.6419 -16.4614 95.4904 -63.4502 -99.1296 GPRESSAVG: 94040 51.0712 38.7978 -1.0412 -61.5266 -26.6664 -20.4154 105.117 -59.0454 -100.103 TIMING: 94040 CPU: 283.502, 0.00769736/step Wall: 283.502, 0.00769736/step, 0.000342105 hours remaining, 209.832031 MB of memory in use. ENERGY: 94040 592.6325 1659.8017 1911.4999 91.1154 -232739.1608 23354.4923 106.2331 0.0000 24219.4007 -180803.9852 211.5141 -205023.3858 -180730.0683 211.4327 -171.4074 -134.1322 528369.4315 -25.6281 -25.2329 PRESSURE: 94080 96.31 -38.5523 91.0976 -69.1207 138.947 -166.84 133.044 -134.034 32.5712 GPRESSURE: 94080 153.657 -38.9233 89.7194 -89.7512 154.96 -125.632 30.015 -150.379 62.2061 PRESSAVG: 94080 116.876 6.7144 -69.4389 -35.8015 26.643 -82.3746 -6.49989 -66.3271 -64.8385 GPRESSAVG: 94080 117.126 11.3561 -62.3923 -41.6654 23.4012 -84.2023 -14.6275 -58.6557 -61.3819 TIMING: 94080 CPU: 283.621, 0.00296585/step Wall: 283.621, 0.00296586/step, 9.88619e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 94080 587.6442 1684.8895 1909.8639 88.8133 -232964.9555 23749.1719 98.4783 0.0000 24088.4159 -180757.6786 210.3701 -204846.0944 -180685.3311 211.9352 89.2762 123.6079 528288.3010 26.2268 26.3818 PRESSURE: 94120 -127.803 -44.7113 -35.5198 -12.1555 -152.614 -63.796 -89.031 8.9002 -289.934 GPRESSURE: 94120 -72.4188 3.77288 -46.1768 -55.2996 -109.014 -34.284 -74.3943 -15.4089 -279.258 PRESSAVG: 94120 -22.9341 98.1388 21.7321 91.8008 91.324 -118.132 20.3327 -68.9525 -89.4721 GPRESSAVG: 94120 -30.6324 96.3836 22.9913 94.1773 96.5411 -121.688 18.53 -75.1522 -88.3846 TIMING: 94120 CPU: 283.737, 0.00291556/step Wall: 283.737, 0.00291556/step, 6.47902e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 94120 585.5880 1648.1322 1903.2917 98.5875 -232754.2715 23388.2228 92.6684 0.0000 24266.6815 -180771.0994 211.9270 -205037.7809 -180696.8034 211.0262 -190.1172 -153.5634 529091.9958 -7.0274 -7.4920 PRESSURE: 94160 66.7436 73.36 131.16 123.551 288.298 -64.6885 33.1838 -23.7462 -223.053 GPRESSURE: 94160 104.634 66.6389 145.731 85.6673 331.721 -71.8078 -31.4266 28.3694 -197.877 PRESSAVG: 94160 37.5163 -50.6793 84.7234 -3.00279 19.2675 -6.85382 5.75677 58.5434 -128.507 GPRESSAVG: 94160 40.1248 -51.7389 83.2969 -4.10589 16.4333 -5.51214 0.398373 60.4834 -128.519 TIMING: 94160 CPU: 283.855, 0.00293835/step Wall: 283.855, 0.00293835/step, 3.26483e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 94160 606.7712 1673.4266 1908.3630 93.7221 -232834.7196 23636.3922 95.8998 0.0000 24075.2675 -180744.8772 210.2553 -204820.1447 -180670.3719 211.2239 43.9961 79.4924 528655.2612 -23.9078 -23.9871 PRESSURE: 94200 113.159 -53.2687 173.421 -47.5509 247.405 28.4645 80.6735 41.6049 -1.59215 GPRESSURE: 94200 161.633 -71.0374 178.839 -119.98 288.842 65.9234 18.0698 11.9356 22.5185 PRESSAVG: 94200 37.6757 -153.944 62.5688 -116.656 136.843 -7.19021 -42.313 16.254 -21.6757 GPRESSAVG: 94200 36.1412 -153.995 63.8427 -109.979 135.549 -9.48151 -42.8454 12.4747 -20.0962 TIMING: 94200 CPU: 283.971, 0.00289661/step Wall: 283.971, 0.00289661/step, 0 hours remaining, 209.832031 MB of memory in use. ENERGY: 94200 576.7246 1682.3367 1904.7242 99.9040 -232988.9995 23730.2618 90.6824 0.0000 24208.5421 -180695.8237 211.4192 -204904.3658 -180620.9049 211.6961 119.6576 157.6644 528229.5034 50.9476 50.5312 TCL: Setting parameter langevintemp to 216 TCL: Setting parameter langevinpistontemp to 216 TCL: Running for 600 steps PRESSURE: 94200 114.8 -53.9455 172.404 -48.2275 249.497 27.9444 79.6568 41.0844 0.838229 GPRESSURE: 94200 161.736 -70.8361 178.806 -119.778 288.549 65.704 18.037 11.7159 23.2646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 94200 576.7246 1682.3367 1904.7242 99.9040 -232989.0000 23730.2618 90.6824 0.0000 24207.8107 -180696.5557 211.4128 -204904.3664 -180624.9359 211.4128 121.7118 157.8501 528229.5034 121.7118 157.8501 PRESSURE: 94240 197.759 234.111 31.3133 155.926 161.912 -3.26724 -22.9135 17.1577 -262.902 GPRESSURE: 94240 268.855 284.54 -14.7883 158.339 203.198 -30.7928 14.204 86.4314 -280.611 PRESSAVG: 94240 141.756 83.0761 44.6797 35.0869 -23.8452 -48.4601 -35.2822 -34.284 -138.366 GPRESSAVG: 94240 146.312 82.7637 41.0505 26.5001 -22.0945 -41.0522 -34.0781 -33.1563 -144.605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94240 CPU: 284.095, 0.00294462/step Wall: 284.095, 0.00294462/step, 0.000458052 hours remaining, 209.832031 MB of memory in use. ENERGY: 94240 531.8579 1724.5780 1906.2241 90.6833 -232721.1566 23516.0392 98.1926 0.0000 24228.2265 -180625.3549 211.5911 -204853.5814 -180548.5799 211.7050 32.2567 63.8140 528646.8707 -6.8184 -6.7959 PRESSURE: 94280 -226.39 -35.102 -10.3605 -114.614 -107.773 -73.2083 -24.8185 -79.1423 31.5304 GPRESSURE: 94280 -168.617 7.00215 -14.0532 -142.277 -41.9402 -123.888 -29.7294 -77.7001 17.8203 PRESSAVG: 94280 -6.74122 54.7095 76.1257 -19.7238 76.4291 -48.4442 32.7727 -29.4691 -78.5316 GPRESSAVG: 94280 -6.86007 49.4193 78.0156 -15.5494 78.9411 -57.6696 32.4236 -23.6977 -81.361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94280 CPU: 284.212, 0.0029107/step Wall: 284.212, 0.0029107/step, 0.000420434 hours remaining, 209.832031 MB of memory in use. ENERGY: 94280 557.8625 1713.2570 1894.9350 96.6982 -232543.2401 23352.8668 99.0807 0.0000 24248.5408 -180579.9989 211.7685 -204828.5397 -180504.4437 211.6204 -100.8776 -64.2458 528958.1746 -2.9479 -3.0933 PRESSURE: 94320 275.858 -3.725 143.415 -73.7994 90.1469 50.4622 189.424 76.1311 8.93222 GPRESSURE: 94320 265.045 -17.5145 94.5715 -53.8853 154.015 45.173 226.599 84.8703 55.1121 PRESSAVG: 94320 -0.111294 14.7353 -9.21677 -78.1071 -95.5534 -21.9918 12.0543 -46.4059 46.541 GPRESSAVG: 94320 -4.14787 20.4393 -17.4295 -75.4804 -97.28 -16.9556 16.3198 -54.2312 51.5784 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94320 CPU: 284.328, 0.00290467/step Wall: 284.328, 0.00290467/step, 0.00038729 hours remaining, 209.832031 MB of memory in use. ENERGY: 94320 568.4578 1667.2269 1896.5636 90.3448 -233193.2808 23806.7611 94.4912 0.0000 24443.0301 -180626.4053 213.4671 -205069.4354 -180559.0881 212.2425 124.9790 158.0572 528628.8084 -16.3745 -16.6165 PRESSURE: 94360 117.824 84.0377 -48.6186 109.896 -90.5451 -177.356 57.9421 -96.4116 -144.656 GPRESSURE: 94360 186.676 98.112 -89.9088 167.132 -54.4106 -133.818 78.6366 -22.3238 -138.822 PRESSAVG: 94360 78.9492 49.8213 -9.38628 30.74 52.7003 -107.637 70.5273 -49.4302 -116.748 GPRESSAVG: 94360 77.9713 50.152 -5.2874 27.6684 59.5798 -110.239 73.5169 -45.14 -123.351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94360 CPU: 284.444, 0.00290321/step Wall: 284.444, 0.00290321/step, 0.000354837 hours remaining, 209.832031 MB of memory in use. ENERGY: 94360 608.2278 1631.6720 1898.0316 93.9032 -232884.3357 23677.2331 99.1074 0.0000 24258.0943 -180618.0664 211.8520 -204876.1607 -180546.0718 212.5222 -39.1258 -2.1856 529212.8632 4.9671 4.7334 PRESSURE: 94400 -34.6867 41.5996 45.1353 125.506 197.816 -127.927 86.7216 -82.3986 -55.6405 GPRESSURE: 94400 31.4027 62.8833 36.203 74.4013 208.368 -125.623 103.477 -71.9402 -26.56 PRESSAVG: 94400 163.203 75.7908 1.67344 134.9 -35.2652 -75.6572 73.5889 -5.07972 -82.8996 GPRESSAVG: 94400 165.958 72.3268 2.97145 133.269 -40.1315 -73.0369 79.1469 -4.77055 -80.1109 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94400 CPU: 284.562, 0.00294971/step Wall: 284.562, 0.00294971/step, 0.000327746 hours remaining, 209.832031 MB of memory 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 565.5625 1669.7453 1885.4677 87.6355 -233037.1371 23715.2307 103.0205 0.0000 24417.6520 -180592.8229 213.2454 -205010.4749 -180516.1712 212.6745 35.8296 71.0704 528289.1160 15.0126 15.2386 PRESSURE: 94440 134.171 -57.903 37.1417 24.2837 -81.5876 -232.302 -9.45097 -157.244 -248.64 GPRESSURE: 94440 193.157 -74.2765 136.231 17.6364 -78.2314 -212.156 -93.3832 -166.021 -204.643 PRESSAVG: 94440 55.5816 -87.2058 67.0229 6.40965 86.7749 -86.68 65.913 -25.6414 -113.06 GPRESSAVG: 94440 52.661 -91.5348 73.8222 8.79874 89.7684 -81.7504 58.2486 -27.3724 -114.075 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94440 CPU: 284.68, 0.0029522/step Wall: 284.68, 0.00295219/step, 0.000295219 hours remaining, 209.832031 MB of memory in use. ENERGY: 94440 573.9434 1629.3097 1895.2226 95.0970 -232665.9430 23444.6377 99.3524 0.0000 24368.0032 -180560.3772 212.8118 -204928.3804 -180483.8796 212.3773 -65.3520 -29.9059 528100.8554 9.7656 9.4514 PRESSURE: 94480 144.689 -50.7748 -44.0477 -30.8886 189.181 153.239 -133.482 214.922 -190.219 GPRESSURE: 94480 107.54 -2.66794 10.5144 -48.0515 214.387 146.83 -195.451 237.471 -62.8885 PRESSAVG: 94480 107.259 -15.2713 -28.3541 42.2912 -76.031 5.58557 -107.704 80.0515 -150.893 GPRESSAVG: 94480 108.078 -11.4207 -35.0506 45.6893 -78.8387 0.674052 -104.461 83.1228 -148.042 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94480 CPU: 284.797, 0.00293531/step Wall: 284.797, 0.00293531/step, 0.000260917 hours remaining, 209.832031 MB of memory in use. ENERGY: 94480 582.8564 1661.0043 1898.3694 90.8167 -232783.0361 23675.0302 97.6237 0.0000 24284.6374 -180492.6979 212.0838 -204777.3353 -180419.9008 212.7169 47.8838 86.3462 528338.4654 -39.8883 -39.6008 PRESSURE: 94520 20.1574 76.411 -27.7899 20.6453 -36.9413 191.993 -30.2289 158.603 140.492 GPRESSURE: 94520 69.2142 91.2604 -73.3881 70.5758 -4.4562 227.626 -4.81535 173.223 160.942 PRESSAVG: 94520 9.52092 12.8312 -22.0078 -8.57636 88.6192 106.472 -64.5065 125.664 -40.4419 GPRESSAVG: 94520 13.6803 13.0882 -20.6841 -12.315 87.6193 98.6671 -63.7286 126.774 -43.5416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94520 CPU: 284.914, 0.00292305/step Wall: 284.914, 0.00292305/step, 0.000227348 hours remaining, 209.832031 MB of memory in use. ENERGY: 94520 586.4885 1640.5928 1909.2326 100.9633 -232870.0065 23693.2649 96.1015 0.0000 24375.9935 -180467.3694 212.8816 -204843.3629 -180393.0406 211.7742 41.2360 75.2334 528496.7796 19.2327 19.2527 PRESSURE: 94560 -153.056 89.4118 -49.9174 -13.0829 -23.3181 32.7801 12.4421 -84.3384 -122.458 GPRESSURE: 94560 -135.047 117.104 -13.0032 -53.4193 40.5101 60.1698 35.1762 -86.3544 -93.607 PRESSAVG: 94560 -41.1418 132.967 -92.6203 44.0189 22.8316 92.5732 -55.2623 4.27572 93.3222 GPRESSAVG: 94560 -41.5161 139.615 -87.4666 45.6179 25.9568 104.625 -48.8695 -4.17555 90.8847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94560 CPU: 285.03, 0.00289871/step Wall: 285.03, 0.00289871/step, 0.000193247 hours remaining, 209.832031 MB of memory in use. ENERGY: 94560 570.1407 1682.8525 1907.9844 100.8593 -232460.5688 23458.6105 95.1436 0.0000 24153.4682 -180491.5095 210.9382 -204644.9777 -180420.3217 212.6768 -99.6107 -62.7148 528876.9514 25.0040 25.1085 PRESSURE: 94600 -320.35 -126.01 72.0185 -183.097 -94.7722 269.801 93.2896 123.416 -167.771 GPRESSURE: 94600 -338.643 -121.902 129.47 -165.652 19.0737 272.744 67.0744 115.086 -155.87 PRESSAVG: 94600 -138.092 -30.687 -31.8088 -100.839 46.5864 158.524 1.16522 22.479 55.9464 GPRESSAVG: 94600 -142.221 -36.8153 -42.3681 -98.9519 47.9671 157.359 -8.17776 22.9171 59.5229 TIMING: 94600 CPU: 285.147, 0.00292152/step Wall: 285.147, 0.00292152/step, 0.000162307 hours remaining, 209.832031 MB of memory in use. ENERGY: 94600 591.2470 1662.7144 1898.6054 95.1335 -232289.7543 23089.7428 99.6096 0.0000 24414.3310 -180438.3707 213.2164 -204852.7016 -180364.7337 211.9874 -194.2976 -158.4795 528614.3307 -11.8529 -11.5769 PRESSURE: 94640 0.598431 87.1724 4.00119 45.4326 -80.4017 92.0151 0.522413 -61.5929 -243.856 GPRESSURE: 94640 90.9032 22.923 109.136 7.10156 -79.3693 16.5064 -63.0316 40.0531 -218.458 PRESSAVG: 94640 23.1415 -8.39203 50.8405 -60.5988 -7.07812 156.036 70.9017 5.81326 -18.5723 GPRESSAVG: 94640 27.4238 -9.14375 62.9015 -63.7214 -9.73033 148.252 74.7509 1.30178 -20.6149 TIMING: 94640 CPU: 285.265, 0.00295186/step Wall: 285.265, 0.00295186/step, 0.000131194 hours remaining, 209.832031 MB of memory in use. ENERGY: 94640 570.5185 1656.2864 1896.1410 78.5407 -232333.0292 23251.0127 108.7697 0.0000 24329.9890 -180441.7713 212.4798 -204771.7602 -180372.5727 212.5386 -107.8864 -68.9747 529035.7256 -0.8363 -0.9738 PRESSURE: 94680 -51.9462 0.718565 212.102 -67.1557 24.639 95.6488 255.967 -102.347 -223.189 GPRESSURE: 94680 -38.1655 32.4462 174.276 -72.0821 69.0899 61.074 223.278 -44.7374 -184.886 PRESSAVG: 94680 -78.6022 -5.34563 101.055 -60.1436 20.1557 112.338 99.2432 -67.9001 -58.8072 GPRESSAVG: 94680 -77.1806 -1.77111 94.9338 -63.3188 16.9392 121.299 93.8974 -64.9002 -56.3997 TIMING: 94680 CPU: 285.384, 0.00297569/step Wall: 285.384, 0.00297569/step, 9.91897e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 94680 552.7747 1656.6458 1905.2919 89.4764 -232261.2381 23222.9164 101.8426 0.0000 24359.8551 -180372.4352 212.7407 -204732.2903 -180297.1932 212.7496 -83.4986 -51.3205 528734.8402 -39.0846 -38.8804 PRESSURE: 94720 -79.7073 145.79 -156.172 121.295 -134.191 114.288 -33.3617 38.0736 -4.00148 GPRESSURE: 94720 -45.1229 102.899 -208.443 149.624 -86.8079 130.568 -9.51539 34.5927 17.3419 PRESSAVG: 94720 76.8787 -17.4229 22.5339 -66.6565 17.9769 44.9204 109.407 -95.2015 -30.9765 GPRESSAVG: 94720 73.208 -17.5506 20.7701 -64.3262 23.2348 41.4582 116.823 -92.3374 -34.2617 TIMING: 94720 CPU: 285.503, 0.00297829/step Wall: 285.503, 0.00297829/step, 6.61841e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 94720 577.4939 1670.7850 1896.1307 92.7924 -232670.0351 23575.2925 99.6114 0.0000 24346.8730 -180411.0562 212.6273 -204757.9292 -180337.1025 212.8306 -72.6334 -38.1963 529143.2483 21.2930 20.7270 PRESSURE: 94760 -69.5971 -60.0446 -201.766 -61.8602 52.4775 -51.4721 -41.4808 -26.9781 103.225 GPRESSURE: 94760 -34.9097 -62.183 -190.216 -18.4061 81.5897 6.41141 -12.5994 -56.6493 151.399 PRESSAVG: 94760 -59.524 15.1217 -4.37444 5.91988 2.24278 26.9853 130.275 -0.782065 9.83938 GPRESSAVG: 94760 -58.5883 1.5453 -13.0109 10.4126 -1.21319 22.0863 129.741 7.51589 14.1249 TIMING: 94760 CPU: 285.622, 0.00295537/step Wall: 285.622, 0.00295537/step, 3.28375e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 94760 597.8604 1683.1357 1917.5315 86.7658 -232769.2194 23689.4531 106.2259 0.0000 24306.4746 -180381.7724 212.2745 -204688.2470 -180313.0577 212.2019 28.7020 66.0265 529316.2605 -15.8140 -15.2255 PRESSURE: 94800 39.1035 257.363 -65.0559 270.581 -81.1009 6.40855 70.8221 106.598 284.246 GPRESSURE: 94800 78.7213 278.477 -108.941 216.334 -37.8029 -62.6579 85.8654 133.451 301.839 PRESSAVG: 94800 2.00292 49.3974 -47.8979 59.1424 109.362 32.0401 113.378 92.2173 16.801 GPRESSAVG: 94800 2.87582 56.1996 -34.2569 53.8529 111.86 34.8609 115.131 85.8831 13.3029 TIMING: 94800 CPU: 285.739, 0.00293794/step Wall: 285.739, 0.00293794/step, 0 hours remaining, 209.832031 MB of memory 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 593.6021 1678.3483 1898.3837 87.5183 -232752.0952 23611.2609 98.7597 0.0000 24368.2362 -180415.9860 212.8139 -204784.2223 -180342.1561 212.3951 80.7496 114.2526 528825.9691 42.7220 42.6796 TCL: Setting parameter langevintemp to 217 TCL: Setting parameter langevinpistontemp to 217 TCL: Running for 600 steps PRESSURE: 94800 35.6967 256.747 -63.5188 269.966 -79.209 7.40545 72.359 107.596 284.273 GPRESSURE: 94800 78.7193 278.817 -108.78 216.674 -37.8653 -62.962 86.0258 133.148 301.633 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 593.6021 1678.3483 1898.3837 87.5183 -232752.0951 23611.2609 98.7597 0.0000 24367.5117 -180416.7105 212.8075 -204784.2222 -180342.6912 212.8075 80.2536 114.1624 528825.9691 80.2536 114.1624 PRESSURE: 94840 2.71028 161.099 -176.621 149.111 -84.5454 63.2773 -112.763 225.097 174.967 GPRESSURE: 94840 44.3795 164.599 -218.917 114.268 -56.8573 125.062 -119.264 222.948 207.507 PRESSAVG: 94840 -13.6358 92.9344 -121.529 90.8596 -2.91059 -34.8723 -22.9779 106.247 -37.5639 GPRESSAVG: 94840 -13.0419 102.402 -123.516 91.8755 -3.81962 -40.0297 -28.8359 109.226 -37.2201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94840 CPU: 285.862, 0.00291167/step Wall: 285.862, 0.00291167/step, 0.000452926 hours remaining, 209.832031 MB of memory in use. ENERGY: 94840 558.7383 1700.1308 1892.6932 86.0728 -232476.8587 23505.3667 99.2364 0.0000 24297.5294 -180337.0911 212.1964 -204634.6206 -180261.8326 212.5648 31.0439 65.0097 529275.7465 -18.0368 -18.0272 PRESSURE: 94880 -128.258 418.255 -2.50431 403.088 2.22587 -54.4504 32.5751 79.5674 235.555 GPRESSURE: 94880 -121.056 309.755 -29.2119 428.481 60.7641 -67.1555 56.6164 40.4504 273.274 PRESSAVG: 94880 -46.135 181.306 -42.3622 168.849 9.52432 -91.8147 14.0266 53.88 19.734 GPRESSAVG: 94880 -46.8994 177.581 -48.5475 174.224 7.89511 -88.1115 20.0645 47.4068 21.5592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94880 CPU: 285.98, 0.00293671/step Wall: 285.98, 0.00293671/step, 0.000424192 hours remaining, 209.832031 MB of memory in use. ENERGY: 94880 591.3889 1678.8225 1906.4703 88.7144 -232608.7477 23515.1260 100.5308 0.0000 24475.8906 -180251.8042 213.7540 -204727.6948 -180175.4511 212.7058 36.5079 70.9940 528656.9468 -5.6255 -5.8150 PRESSURE: 94920 -22.4288 322.13 -151.16 236.442 -13.9661 -28.1319 -122.226 37.5332 -274.934 GPRESSURE: 94920 35.4658 296.204 -74.8311 233.905 5.23646 -45.1368 -94.0745 29.38 -240.771 PRESSAVG: 94920 33.9792 143.904 -94.4832 99.1808 7.55096 -41.636 -70.3647 69.584 -152.145 GPRESSAVG: 94920 38.9964 145.022 -85.2698 97.5434 5.09785 -31.6125 -82.133 65.1302 -153.744 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94920 CPU: 286.097, 0.00294426/step Wall: 286.097, 0.00294426/step, 0.000392568 hours remaining, 209.832031 MB of memory in use. ENERGY: 94920 568.7296 1700.9603 1909.9499 87.1542 -232155.2223 23377.1488 94.9082 0.0000 24230.7137 -180185.6576 211.6128 -204416.3713 -180107.7687 212.7334 -103.7764 -66.6896 528873.2505 -36.8716 -36.5498 PRESSURE: 94960 -184.441 14.5763 -104.537 -85.9568 -41.3258 -62.9062 -4.54493 -23.9651 -227.588 GPRESSURE: 94960 -183.341 91.1929 -69.1217 -67.0624 21.5405 -127.64 -1.42527 -27.369 -176.848 PRESSAVG: 94960 15.9589 157.404 -128.063 62.757 75.5392 -69.2532 -57.6242 -27.9775 -96.318 GPRESSAVG: 94960 12.8726 153.715 -127.873 68.9741 76.5192 -76.5965 -53.3247 -32.9818 -93.8633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94960 CPU: 286.213, 0.00288262/step Wall: 286.213, 0.00288262/step, 0.000352321 hours remaining, 209.832031 MB of memory in use. ENERGY: 94960 569.2752 1754.4748 1898.7889 86.1976 -232061.8624 23255.7500 97.6405 0.0000 24301.5726 -180098.1628 212.2317 -204399.7354 -180029.7549 213.1031 -151.1182 -112.8829 529293.5613 -1.6066 -1.4905 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 -53.2345 109.526 5.76838 32.9393 4.17681 15.1051 75.98 -54.4638 23.2724 GPRESSURE: 95000 -55.219 78.3123 -70.134 -5.6766 35.5192 -16.4704 93.4221 -103.829 101.759 PRESSAVG: 95000 -60.2719 105.717 -50.0834 6.99398 58.3842 -59.4989 54.5282 -64.103 -100.772 GPRESSAVG: 95000 -61.9102 112.206 -48.3558 -1.65552 62.8363 -57.2045 51.6028 -59.6579 -103.218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95000 CPU: 286.346, 0.00332855/step Wall: 286.346, 0.00332855/step, 0.000369839 hours remaining, 209.832031 MB of memory in use. ENERGY: 95000 560.9116 1678.7860 1906.9069 87.7357 -232148.2574 23368.3481 100.2349 0.0000 24289.4907 -180155.8434 212.1262 -204445.3341 -180085.7737 212.8697 -8.5951 27.3529 528895.3002 -34.2200 -34.0972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 PRESSURE: 95040 -65.9149 115.362 151.549 77.8535 -95.857 101.139 195.292 50.6119 238.617 GPRESSURE: 95040 -12.1499 72.2335 161.109 113.858 -36.5241 51.4733 91.007 8.20683 215.829 PRESSAVG: 95040 49.1926 91.2305 -45.7183 23.4035 -25.5109 -11.4864 4.93032 -82.6147 131.845 GPRESSAVG: 95040 51.4403 96.6992 -53.5219 18.0104 -29.7966 -11.7672 8.98692 -74.1628 134.33 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95040 CPU: 286.463, 0.00293407/step Wall: 286.463, 0.00293407/step, 0.000293407 hours remaining, 209.832031 MB of memory in use. ENERGY: 95040 613.5716 1673.4085 1892.9350 97.1441 -232419.7496 23546.2419 94.9473 0.0000 24402.6169 -180098.8843 213.1141 -204501.5012 -180023.8648 212.8166 25.6152 55.7185 528643.7967 51.8423 51.9911 PRESSURE: 95080 -167.737 -93.6101 -136.483 -80.7663 -122.765 119.187 -206.049 98.3076 -41.376 GPRESSURE: 95080 -129.466 -141.606 -145.677 37.1577 -87.7572 92.2526 -244.523 136.827 -3.93665 PRESSAVG: 95080 -60.968 21.5783 -46.0948 19.353 -87.4262 49.1493 -58.0923 20.7711 124.534 GPRESSAVG: 95080 -60.2091 18.5586 -51.5488 25.7147 -85.7826 45.9617 -54.7035 19.3125 121.76 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95080 CPU: 286.581, 0.0029508/step Wall: 286.581, 0.0029508/step, 0.000262293 hours remaining, 209.832031 MB of memory in use. ENERGY: 95080 589.1673 1677.9305 1900.2724 91.8568 -232082.4464 23346.9226 99.4146 0.0000 24288.4175 -180088.4648 212.1168 -204376.8823 -180017.7740 212.9402 -110.6261 -73.7200 529477.3779 -7.9535 -8.0773 PRESSURE: 95120 -83.7173 6.88348 121.536 34.5415 -223.656 115.09 18.639 75.2266 -20.864 GPRESSURE: 95120 -66.8926 23.2821 180.659 -31.9191 -177.405 139.47 -55.5731 149.313 19.5262 PRESSAVG: 95120 -84.2211 11.2821 50.7376 34.6195 -40.6779 36.2367 -38.2497 2.00641 152.99 GPRESSAVG: 95120 -83.3317 3.58743 56.3352 35.9469 -43.6414 36.6976 -33.4326 1.73278 154.12 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95120 CPU: 286.699, 0.00294241/step Wall: 286.699, 0.00294241/step, 0.000228854 hours remaining, 209.832031 MB of memory in use. ENERGY: 95120 562.3324 1698.3646 1908.3528 102.8230 -232193.7550 23279.0114 101.4695 0.0000 24490.4098 -180050.9915 213.8808 -204541.4013 -179972.2721 212.8388 -109.4125 -74.9239 529353.9767 9.3635 9.0488 PRESSURE: 95160 -293.095 23.1441 -41.4074 68.8064 -107.405 32.4287 -39.5871 -55.8973 143.859 GPRESSURE: 95160 -206.617 -41.0175 4.66314 91.7239 -91.9298 54.9505 -53.3482 -22.266 145.551 PRESSAVG: 95160 8.72521 -10.3679 44.1003 28.2815 -70.1822 91.2701 -12.4872 21.8631 1.01594 GPRESSAVG: 95160 4.99911 -8.78659 44.6871 23.473 -69.358 88.5866 -12.1981 26.5199 2.87315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95160 CPU: 286.816, 0.0029208/step Wall: 286.816, 0.0029208/step, 0.00019472 hours remaining, 209.832031 MB of memory in use. ENERGY: 95160 594.3131 1710.5576 1870.8680 95.1610 -232124.9569 23311.1053 98.1424 0.0000 24411.1405 -180033.6691 213.1886 -204444.8097 -179958.0998 213.0353 -85.5470 -50.9984 528796.4891 -20.1470 -20.4952 PRESSURE: 95200 -142.454 -109.802 -65.1079 -63.9436 157.778 -31.2575 -1.97493 -61.5988 416.212 GPRESSURE: 95200 -93.8194 -87.0548 -29.7484 -92.81 199.353 2.61293 -23.3405 -100.304 415.045 PRESSAVG: 95200 -117.402 -69.0815 -86.7041 -20.9149 -27.7932 119.48 -48.3076 58.7937 113.699 GPRESSAVG: 95200 -113.34 -67.3647 -97.4286 -25.6795 -30.2177 122.767 -49.4705 49.8577 112.399 TIMING: 95200 CPU: 286.935, 0.00297066/step Wall: 286.935, 0.00297066/step, 0.000165037 hours remaining, 209.832031 MB of memory 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 588.0806 1671.7821 1908.3984 84.6110 -232298.0955 23504.2591 98.0903 0.0000 24447.9953 -179994.8787 213.5104 -204442.8740 -179915.7517 213.2172 143.8451 173.5261 528757.4546 -10.4986 -10.3862 PRESSURE: 95240 103.269 -139.498 -22.7426 -105.512 188.798 -63.1371 73.0586 -50.3093 184.068 GPRESSURE: 95240 153.117 -128.079 -131.088 -160.086 216.499 -45.0528 115.088 -41.2758 205.739 PRESSAVG: 95240 40.4174 -74.2491 -11.9583 -33.5586 -30.9259 -2.11144 60.6499 1.18595 88.4988 GPRESSAVG: 95240 41.3667 -69.2718 3.51264 -43.3062 -28.2541 0.878311 46.2702 3.61069 85.7342 TIMING: 95240 CPU: 287.051, 0.00290852/step Wall: 287.051, 0.00290852/step, 0.000129268 hours remaining, 209.832031 MB of memory in use. ENERGY: 95240 597.7745 1689.3487 1899.2987 85.2448 -232633.6761 23695.1565 104.1498 0.0000 24611.8605 -179950.8427 214.9415 -204562.7032 -179881.8016 214.1010 158.7117 191.7852 528924.1866 32.6634 32.9489 PRESSURE: 95280 29.8899 31.3075 -133.677 48.5828 51.249 -93.2161 -2.77766 -102.672 -7.63465 GPRESSURE: 95280 29.8023 -39.5411 -128.799 61.1806 124.527 -160.421 70.1917 -68.1609 17.9328 PRESSAVG: 95280 -100.726 0.649764 -122.155 30.6049 -1.48826 -71.9549 -4.57493 -70.4704 39.3228 GPRESSAVG: 95280 -103.331 4.2465 -131.83 43.3613 1.50864 -72.8793 0.957697 -79.3724 37.9233 TIMING: 95280 CPU: 287.167, 0.00290105/step Wall: 287.167, 0.00290105/step, 9.67017e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 95280 587.9280 1681.8989 1922.9079 87.8146 -232095.6256 23358.8881 104.8169 0.0000 24388.4143 -179962.9569 212.9901 -204351.3712 -179895.9978 213.6558 24.5014 57.4206 528912.1660 -20.9639 -21.2995 PRESSURE: 95320 -159.871 -43.8977 -278.78 -38.2271 6.40714 -92.3167 -85.6191 -50.6293 -192.918 GPRESSURE: 95320 -118.958 -122.793 -250.34 -22.8402 6.29038 -124.882 -109.709 -76.6748 -144.591 PRESSAVG: 95320 -5.44862 -81.9421 -47.2646 -69.4141 -29.7592 -69.1767 115.974 -49.6898 70.4711 GPRESSAVG: 95320 -3.69743 -94.6193 -42.4181 -67.872 -32.7464 -70.9232 121.011 -39.6337 71.4709 TIMING: 95320 CPU: 287.282, 0.00288116/step Wall: 287.282, 0.00288116/step, 6.40258e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 95320 575.8531 1648.0994 1885.0115 93.2211 -231709.5488 23204.7100 108.1872 0.0000 24253.6363 -179940.8303 211.8130 -204194.4666 -179864.2650 212.7662 -115.4608 -85.7529 529642.6750 11.7545 11.6757 PRESSURE: 95360 -113.728 4.49703 -230.025 10.5468 -255.096 -72.7917 -104.596 5.21966 145.854 GPRESSURE: 95360 -71.7503 -35.7678 -259.133 6.05712 -277.284 -153.013 -62.6828 35.4183 239.916 PRESSAVG: 95360 -49.6205 -76.5853 -243.489 -72.4226 -77.6135 -150.477 -78.02 -99.7607 117.794 GPRESSAVG: 95360 -51.6377 -65.4516 -239.365 -73.2659 -78.8372 -153.009 -74.6897 -98.5636 121.743 TIMING: 95360 CPU: 287.399, 0.00292284/step Wall: 287.399, 0.00292284/step, 3.2476e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 95360 568.2672 1704.9785 1916.9152 93.3557 -232225.0358 23358.3194 113.0382 0.0000 24491.7101 -179978.4515 213.8922 -204470.1615 -179901.7440 213.0367 -74.3235 -36.3728 528488.2277 -3.1468 -2.9105 PRESSURE: 95400 -101.211 -52.7217 -47.3313 -55.6842 116.279 -121.562 -15.1113 -14.6153 -36.2946 GPRESSURE: 95400 -22.0956 -29.4596 -43.6365 -165.89 117.528 -112.775 -64.4125 14.3311 -13.8575 PRESSAVG: 95400 -116.632 -3.08938 -102.702 7.00128 96.4641 -93.9948 -21.4024 -2.64094 48.3521 GPRESSAVG: 95400 -119.118 -13.3786 -106.407 14.662 100.649 -93.5347 -26.0856 -2.80121 46.0281 TIMING: 95400 CPU: 287.513, 0.00283931/step Wall: 287.513, 0.00283931/step, 0 hours remaining, 209.832031 MB of memory in use. ENERGY: 95400 564.5779 1674.8020 1912.8124 92.4588 -232031.2058 23278.1929 105.0852 0.0000 24399.2365 -180004.0401 213.0846 -204403.2766 -179929.2883 213.2402 -7.0754 27.1915 528678.0558 9.3946 9.1862 TCL: Setting parameter langevintemp to 218 TCL: Setting parameter langevinpistontemp to 218 TCL: Running for 600 steps PRESSURE: 95400 -103.343 -50.8365 -47.4741 -53.799 117.52 -120.045 -15.254 -13.0978 -40.7167 GPRESSURE: 95400 -21.4125 -29.1063 -43.9574 -165.536 116.101 -112.811 -64.7334 14.2952 -13.1528 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 95400 564.5779 1674.8020 1912.8124 92.4588 -232031.2050 23278.1930 105.0852 0.0000 24398.4983 -180004.7774 213.0782 -204403.2757 -179931.1625 213.0782 -8.8465 27.1785 528678.0558 -8.8465 27.1785 PRESSURE: 95440 76.4249 186.926 -32.3274 135.035 115.466 66.4159 -53.8735 128.595 -79.5469 GPRESSURE: 95440 109.734 215.548 -21.3028 93.5561 123.806 -16.8123 -55.4217 171.558 -2.35613 PRESSAVG: 95440 -0.252291 60.1574 -130.114 38.8901 -30.3714 -102.76 -124.55 -7.42647 -12.5851 GPRESSAVG: 95440 4.56102 62.6811 -131.844 38.1585 -30.3405 -100.376 -126.69 -12.4898 -15.7933 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95440 CPU: 287.636, 0.00290621/step Wall: 287.636, 0.00290621/step, 0.000452077 hours remaining, 209.832031 MB of memory in use. ENERGY: 95440 583.5416 1703.5929 1900.9683 89.6460 -232178.3303 23521.0636 103.1844 0.0000 24300.7987 -179975.5348 212.2249 -204276.3335 -179906.1116 212.6562 37.4482 77.0614 528420.6270 -14.4030 -13.8576 PRESSURE: 95480 -426.848 99.263 26.2406 13.3949 -167.568 92.2534 -75.7687 57.6938 134.631 GPRESSURE: 95480 -421.24 31.6067 83.0196 -16.7593 -102.204 66.2419 -66.9852 38.0177 166.331 PRESSAVG: 95480 10.9645 65.2416 77.0347 -18.0106 137.164 67.4652 11.9139 61.2114 -98.5526 GPRESSAVG: 95480 10.1142 68.4542 74.7669 -18.0729 134.071 61.4733 19.2922 62.2634 -95.1415 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95480 CPU: 287.751, 0.00288404/step Wall: 287.751, 0.00288404/step, 0.000416584 hours remaining, 209.832031 MB of memory in use. ENERGY: 95480 606.2404 1655.6503 1896.0688 84.4960 -231654.2202 23078.4082 94.4975 0.0000 24321.4775 -179917.3815 212.4055 -204238.8590 -179836.5286 212.9760 -153.2614 -119.0380 529336.6088 16.5252 16.3478 PRESSURE: 95520 -194.768 -59.1019 166.308 -131.03 195.626 55.1769 -24.5272 -26.6705 107.06 GPRESSURE: 95520 -181.93 -12.1908 207.132 -112.515 250.89 53.8759 2.23881 -57.2605 144.606 PRESSAVG: 95520 -197.726 -109.842 108.108 -188.108 101.705 56.8216 -42.0992 5.77916 -21.1195 GPRESSAVG: 95520 -199.021 -115.309 110.988 -185.603 101.177 62.9709 -53.4036 9.31733 -19.9053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95520 CPU: 287.866, 0.00288294/step Wall: 287.866, 0.00288294/step, 0.000384392 hours remaining, 209.832031 MB of memory in use. ENERGY: 95520 576.5556 1663.5884 1896.7035 91.6789 -232121.0108 23469.7871 94.2896 0.0000 24556.4549 -179771.9528 214.4576 -204328.4077 -179702.0795 213.1157 35.9728 71.1885 528827.7766 -39.0467 -39.2498 PRESSURE: 95560 -255.738 -132.74 35.7639 -147.238 -161.596 29.9177 -69.3499 -25.6448 -307.99 GPRESSURE: 95560 -184.022 -178.93 101.343 -193.93 -124.309 81.5823 -95.185 -38.7621 -305.564 PRESSAVG: 95560 68.2778 -68.3208 151.406 -120.356 48.1988 0.314857 -1.13736 -74.0409 21.3811 GPRESSAVG: 95560 68.0034 -66.1789 151.576 -125.116 47.0428 -7.8973 6.27705 -70.0651 22.1532 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95560 CPU: 287.981, 0.00287266/step Wall: 287.981, 0.00287266/step, 0.000351102 hours remaining, 209.832031 MB of memory in use. ENERGY: 95560 575.3950 1688.4617 1913.6425 93.0100 -231653.8394 22996.3880 98.4822 0.0000 24573.9664 -179714.4937 214.6106 -204288.4600 -179641.4523 214.7519 -241.7748 -204.6320 529974.3120 45.9526 45.7331 PRESSURE: 95600 43.3854 -143.913 3.04406 -96.9364 84.7618 -35.8533 -91.9472 -37.4344 -20.6736 GPRESSURE: 95600 102.436 -44.7567 31.9615 -141.373 116.497 5.13211 -66.5663 -99.2523 2.6165 PRESSAVG: 95600 33.5385 -66.5029 54.1806 -44.6595 -56.8317 -1.50647 -48.887 -41.6586 -134.838 GPRESSAVG: 95600 38.3531 -71.3767 56.4789 -49.2878 -56.2291 5.39409 -48.6676 -48.9659 -140.748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95600 CPU: 288.098, 0.0029249/step Wall: 288.098, 0.0029249/step, 0.000324989 hours remaining, 209.832031 MB of memory 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 585.2720 1695.0639 1900.8333 85.2902 -231829.0088 23304.6133 91.0553 0.0000 24456.6006 -179710.2802 213.5856 -204166.8808 -179633.7162 214.2663 35.8245 73.8500 528584.3828 -52.7103 -52.8748 PRESSURE: 95640 11.1386 -129.812 74.2426 -96.2705 -0.545384 -41.9761 88.0104 -21.1321 -226.077 GPRESSURE: 95640 48.3497 -146.183 117.315 -91.8507 21.1555 -146.973 49.714 66.1457 -172.901 PRESSAVG: 95640 93.8803 -124.544 85.4145 -87.5932 62.1038 -20.2093 39.1321 -2.89843 15.3398 GPRESSAVG: 95640 93.0501 -119.562 86.953 -82.6254 59.2388 -20.1757 39.8385 3.92289 18.0629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95640 CPU: 288.216, 0.00294532/step Wall: 288.216, 0.00294532/step, 0.000294532 hours remaining, 209.832031 MB of memory in use. ENERGY: 95640 575.6902 1712.6163 1912.1723 94.1668 -231717.0391 23117.8302 94.4417 0.0000 24609.7205 -179600.4011 214.9228 -204210.1216 -179532.5085 214.5545 -71.8278 -34.4651 528888.9290 57.1080 56.7839 PRESSURE: 95680 -52.3427 -40.6548 -28.9676 -60.2417 -96.1088 -88.8587 17.2222 -39.8062 149.339 GPRESSURE: 95680 2.14063 14.9932 22.2397 -83.014 -42.3669 -119.17 -34.8624 -46.6528 141.976 PRESSAVG: 95680 -54.5042 41.9026 8.65176 53.7752 57.9551 5.64506 45.5187 41.3992 -3.50937 GPRESSAVG: 95680 -51.5145 41.4312 4.09797 45.2136 61.0184 -5.28159 51.4175 42.03 -9.3364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95680 CPU: 288.334, 0.00294316/step Wall: 288.334, 0.00294316/step, 0.000261614 hours remaining, 209.832031 MB of memory in use. ENERGY: 95680 584.8268 1693.4393 1885.6676 91.5620 -231617.1039 23182.4939 100.0375 0.0000 24500.8950 -179578.1818 213.9724 -204079.0768 -179502.9958 214.8250 0.2957 33.9166 529345.1863 -0.0195 0.0558 PRESSURE: 95720 -89.9528 -134.88 -45.5228 -134.574 -78.028 -62.3095 29.3414 -85.4648 -105.903 GPRESSURE: 95720 -105.157 -118.316 -65.2072 -158.246 -20.4186 -115.15 29.9841 -24.8769 -39.3581 PRESSAVG: 95720 6.80135 -54.0308 -38.5431 -72.6615 15.3243 -115.572 21.2559 -98.5085 -13.271 GPRESSAVG: 95720 3.97339 -57.0857 -37.1339 -65.2217 12.3105 -108.574 16.6806 -97.8556 -6.57294 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95720 CPU: 288.452, 0.00294535/step Wall: 288.452, 0.00294535/step, 0.000229082 hours remaining, 209.832031 MB of memory in use. ENERGY: 95720 605.8641 1677.4064 1882.4991 85.2602 -231461.8403 23115.9175 101.7914 0.0000 24420.2655 -179572.8362 213.2683 -203993.1017 -179500.2866 214.3161 -91.2945 -54.9780 529683.5492 2.9516 3.2370 PRESSURE: 95760 -2.62855 -19.8091 -19.752 -12.2287 24.2559 -72.9413 19.345 -100.955 199.966 GPRESSURE: 95760 43.1196 34.6288 -31.4138 -71.4312 59.2182 -61.2824 36.9532 -124.777 223.872 PRESSAVG: 95760 0.64048 -7.95433 -28.0723 -2.55901 -8.23441 -20.5874 33.7815 -52.9496 14.3207 GPRESSAVG: 95760 -3.23089 -5.47952 -31.997 0.457447 -5.58704 -15.4813 38.7916 -55.5962 15.9909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95760 CPU: 288.568, 0.0029058/step Wall: 288.568, 0.0029058/step, 0.00019372 hours remaining, 209.832031 MB of memory in use. ENERGY: 95760 592.8462 1687.8445 1885.7212 100.7452 -231883.7035 23465.6047 96.9389 0.0000 24484.8482 -179569.1544 213.8323 -204054.0026 -179494.0960 214.3877 73.8644 108.7365 528996.7061 2.2423 2.3910 PRESSURE: 95800 69.8021 -24.1576 115.712 9.76088 -172.84 135.316 79.5818 112.59 -177.37 GPRESSURE: 95800 94.0104 -99.0922 118.307 101.849 -118.77 68.9137 59.6599 165.876 -164.71 PRESSAVG: 95800 14.6937 -55.9095 24.0882 -28.4369 -30.6194 15.4466 37.3709 -19.1209 34.9717 GPRESSAVG: 95800 15.8219 -64.7898 33.3736 -27.9825 -25.1555 9.95622 28.3882 -19.6832 28.9502 TIMING: 95800 CPU: 288.686, 0.00294253/step Wall: 288.686, 0.00294253/step, 0.000163474 hours remaining, 209.832031 MB of memory in use. ENERGY: 95800 604.4058 1694.8123 1897.4934 91.6846 -231743.5718 23259.1472 93.8886 0.0000 24516.8233 -179585.3167 214.1115 -204102.1400 -179511.4914 214.1264 -93.4696 -63.1564 529771.0896 6.3487 6.5389 PRESSURE: 95840 -34.6863 -82.8071 -32.1903 -21.2657 -53.7444 189.415 -180.543 138.633 46.2313 GPRESSURE: 95840 -1.50702 -154.981 -43.8778 -51.0787 -17.9376 157.905 -199.931 221.954 87.7121 PRESSAVG: 95840 -66.4221 -112.369 84.1839 -70.4862 -30.1514 25.6623 -19.1515 -10.7295 13.4439 GPRESSAVG: 95840 -67.4434 -102.903 81.1862 -74.2054 -30.3552 22.9155 -16.4319 -12.5697 16.9134 TIMING: 95840 CPU: 288.804, 0.00295461/step Wall: 288.804, 0.00295461/step, 0.000131316 hours remaining, 209.832031 MB of memory in use. ENERGY: 95840 575.7786 1699.2938 1881.1084 85.1866 -231787.2892 23307.5468 95.8901 0.0000 24509.9181 -179632.5668 214.0512 -204142.4849 -179561.1560 214.0162 -14.0664 22.7558 529256.4535 -27.7099 -26.9617 PRESSURE: 95880 27.3545 -290.889 243.783 -203.302 132.081 -95.6766 37.3134 -36.2013 -13.358 GPRESSURE: 95880 96.7993 -336.075 216.378 -141.284 126.336 -29.4952 95.9529 -20.8745 28.1791 PRESSAVG: 95880 -33.7773 -122 157.286 -49.0342 -6.41963 46.2632 -25.5213 68.4669 29.9358 GPRESSAVG: 95880 -30.8384 -125.366 153.542 -55.3151 -10.0619 55.9298 -24.7393 68.9468 29.401 TIMING: 95880 CPU: 288.921, 0.00294317/step Wall: 288.921, 0.00294317/step, 9.81057e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 95880 554.3900 1698.5902 1901.6359 79.9417 -231884.6797 23449.6346 94.2294 0.0000 24554.0069 -179552.2511 214.4362 -204106.2580 -179479.7220 214.0613 48.6925 83.7713 529478.2794 -3.4204 -3.8331 PRESSURE: 95920 -131.71 -10.2495 -139.043 27.1861 117.52 -102.698 -250.274 -58.6461 -270.241 GPRESSURE: 95920 -47.1988 -19.1438 -157.354 -27.1035 117.949 -125.586 -226.656 -114.213 -249.82 PRESSAVG: 95920 -37.0242 -117.367 53.0292 -50.3588 91.2503 -74.5351 -119.746 -29.3442 -92.2086 GPRESSAVG: 95920 -33.7923 -121.234 55.5301 -42.3506 86.5535 -79.933 -126.196 -30.9527 -91.6373 TIMING: 95920 CPU: 289.038, 0.00290779/step Wall: 289.038, 0.00290779/step, 6.46176e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 95920 577.1021 1686.6249 1896.3517 85.1931 -231536.3553 23119.2091 95.9948 0.0000 24519.1970 -179556.6825 214.1322 -204075.8796 -179485.5117 214.7798 -94.8103 -59.6902 529173.4701 -12.6608 -12.9587 PRESSURE: 95960 -117.864 -42.4315 -59.1562 -73.8942 -93.4735 -313.862 -91.032 -207.668 9.34399 GPRESSURE: 95960 -95.458 -44.8589 -21.2 -84.7341 -38.9221 -299.371 -110.567 -210.357 38.219 PRESSAVG: 95960 -34.0636 -95.3641 -16.29 -99.8763 145.569 -188.031 -84.5869 -102.388 -104.986 GPRESSAVG: 95960 -38.2731 -84.2026 -14.9787 -107.45 148.873 -192.623 -81.2043 -98.0353 -104.785 TIMING: 95960 CPU: 289.154, 0.00290413/step Wall: 289.154, 0.00290413/step, 3.22681e-05 hours remaining, 209.832031 MB of memory in use. ENERGY: 95960 593.8747 1691.7586 1891.6887 91.3711 -231892.6944 23260.2446 91.1379 0.0000 24701.0594 -179571.5595 215.7205 -204272.6188 -179499.0048 214.4203 -67.3313 -32.0537 528818.8143 2.1729 1.9383 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES PRESSURE: 96000 124.198 91.5555 137.022 54.6306 163.582 -197.691 170.98 -133.762 -94.7963 GPRESSURE: 96000 162.521 41.7982 223.535 117.587 162.477 -176.822 147.01 -148.802 -36.3615 PRESSAVG: 96000 3.56882 50.4261 59.4517 20.3518 -33.4241 -108.273 67.5658 -27.4572 -27.6298 GPRESSAVG: 96000 -2.18232 48.9878 56.0095 27.1024 -27.6344 -105.034 62.1553 -36.6196 -26.9197 TIMING: 96000 CPU: 289.394, 0.00600736/step Wall: 289.394, 0.00600736/step, 0 hours remaining, 209.832031 MB of memory 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 563.5500 1705.0131 1904.6018 88.3070 -231701.4339 23325.1856 93.9683 0.0000 24487.9496 -179532.8583 213.8594 -204020.8079 -179457.8287 214.7177 64.3279 96.2122 529184.6843 -19.1617 -18.9121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 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 127.877 92.774 136.184 55.8492 156.977 -198.121 170.141 -134.192 -94.417 GPRESSURE: 96000 163.29 41.7732 223.77 117.562 162.278 -176.845 147.245 -148.826 -36.2556 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 563.5500 1705.0131 1904.6018 88.3070 -231701.4336 23325.1857 93.9683 0.0000 24487.2235 -179533.5841 213.8530 -204020.8075 -179461.5099 213.8530 63.4787 96.4372 529184.6843 63.4787 96.4372 PRESSURE: 96040 -21.6507 30.4057 -12.4585 -26.3307 -97.6373 14.4849 83.5417 -13.0814 83.9203 GPRESSURE: 96040 -22.6775 15.1975 25.1349 50.1102 -54.9931 43.6581 74.8992 13.3417 147.288 PRESSAVG: 96040 -24.5385 -5.1812 3.41944 -58.3113 -7.59021 -184.809 66.5218 -171.016 57.1284 GPRESSAVG: 96040 -21.4546 -3.74372 4.47452 -53.3022 -11.6892 -183.182 68.6503 -164.265 58.0261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96040 CPU: 289.597, 0.00292743/step Wall: 289.597, 0.00292743/step, 0.000455379 hours remaining, 209.832031 MB of memory in use. ENERGY: 96040 582.6464 1651.5591 1925.3484 93.0709 -231753.3932 23411.4549 98.5009 0.0000 24494.6324 -179496.1801 213.9177 -203990.8125 -179422.0593 214.9943 -11.7892 23.2058 528815.7700 8.3332 8.2941 PRESSURE: 96080 -156.3 -78.2436 -196.684 -123.425 -134.002 -95.4616 -51.2558 -106.157 232.882 GPRESSURE: 96080 -109.304 -64.6088 -113.812 -136.83 -74.2211 -104.097 -115.95 -114.566 226.105 PRESSAVG: 96080 -103.357 71.3015 -51.0571 19.8551 68.8433 -51.1693 67.2581 -76.7073 126.647 GPRESSAVG: 96080 -99.311 75.1912 -52.8034 14.9612 70.3683 -48.6759 71.1232 -79.3213 119.285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96080 CPU: 289.714, 0.00290919/step Wall: 289.714, 0.00290919/step, 0.000420217 hours remaining, 209.832031 MB of memory in use. ENERGY: 96080 603.8486 1689.5792 1892.8342 88.2395 -231671.4184 23285.0150 104.6390 0.0000 24581.2550 -179426.0080 214.6742 -204007.2630 -179349.4708 215.1701 -19.1400 14.1931 528975.1423 30.7113 30.1142 PRESSURE: 96120 39.0726 145.289 -103.797 96.1313 33.4194 -68.6659 23.973 -46.086 271.655 GPRESSURE: 96120 56.8399 125.173 -112.412 44.3476 93.4021 7.68385 1.7394 -83.2671 302.509 PRESSAVG: 96120 -22.6889 1.61724 -85.6458 -39.0814 -100.809 -201.982 63.6198 -197.055 147.955 GPRESSAVG: 96120 -22.6156 -6.81955 -87.2639 -47.0231 -101.827 -205.24 62.6822 -201.249 150.202 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96120 CPU: 289.83, 0.00289185/step Wall: 289.83, 0.00289185/step, 0.000385581 hours remaining, 209.832031 MB of memory in use. ENERGY: 96120 590.5850 1714.0295 1916.1526 82.0098 -231795.3739 23468.1960 114.3669 0.0000 24563.0750 -179346.9591 214.5154 -203910.0341 -179277.6588 215.3840 114.7157 150.9171 528596.2846 8.1526 8.5866 LDB: ============= START OF LOAD BALANCING ============== 293.556 LDB: ============== END OF LOAD BALANCING =============== 293.556 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 293.558 PRESSURE: 96160 -147.769 -2.60039 -134.166 -68.3468 -20.2272 -120.281 -103.727 -116.604 -258.596 GPRESSURE: 96160 -102.596 54.3003 -112.496 -125.047 -8.09487 -87.2655 -82.9044 -39.5315 -213.966 PRESSAVG: 96160 42.4187 6.47682 -19.8248 -52.1155 30.9698 -46.8152 58.6948 -29.5233 13.599 GPRESSAVG: 96160 38.8245 8.10317 -17.0897 -50.1293 31.4641 -43.4916 55.5957 -16.7532 17.2723 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96160 CPU: 289.948, 0.00295918/step Wall: 289.948, 0.00295918/step, 0.000361678 hours remaining, 209.574219 MB of memory in use. ENERGY: 96160 606.1918 1693.2285 1909.4200 83.5644 -231228.8834 22965.6639 106.6300 0.0000 24551.5111 -179312.6737 214.4145 -203864.1849 -179240.2160 215.2589 -142.1972 -108.2191 529776.4122 28.9959 29.1870 PRESSURE: 96200 -193.779 -15.3655 249.87 -88.6378 -196.501 -162.907 163.763 -216.563 211.035 GPRESSURE: 96200 -185.481 3.87689 267.212 -125.394 -125.739 -169.789 125.212 -170.615 226.337 PRESSAVG: 96200 -17.2269 40.2318 44.1854 -31.3829 -21.644 -137.974 12.1843 -177.845 18.0663 GPRESSAVG: 96200 -20.6528 38.2914 42.9526 -30.1679 -23.9499 -144.185 17.9189 -182.936 24.1542 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96200 CPU: 290.065, 0.00293896/step Wall: 290.065, 0.00293896/step, 0.000326551 hours remaining, 210.035156 MB of memory in use. ENERGY: 96200 565.1743 1712.9514 1904.7727 82.5335 -231564.2101 23115.7063 93.5860 0.0000 24835.2939 -179254.1919 216.8928 -204089.4859 -179175.5845 215.3995 -59.7484 -28.2944 529199.4251 -6.9349 -6.8162 LDB: ============= START OF LOAD BALANCING ============== 293.851 LDB: Largest compute 4827 load 0.028821 is 25.0% of average load 0.115154 LDB: Average compute 0.001701 is 1.5% of average load 0.115154 LDB: TIME 293.853 LOAD: AVG 0.115154 MAX 0.165837 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 210.035 MB LDB: TIME 293.854 LOAD: AVG 0.115154 MAX 0.165837 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: TIME 293.854 LOAD: AVG 0.115154 MAX 0.165837 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 293.856 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 293.86 PRESSURE: 96240 -160.75 -53.5301 -92.6792 -103.353 -69.4851 -88.2529 -179.787 -135.33 76.1361 GPRESSURE: 96240 -88.4451 -116.583 -88.3383 -54.0889 -19.3174 -35.0585 -194.048 -149.476 70.3538 PRESSAVG: 96240 -205.809 -41.3362 57.2758 -110.837 37.9925 -46.1076 -39.162 -93.5636 238.416 GPRESSAVG: 96240 -200.475 -51.8053 56.9662 -102.693 39.0127 -42.9319 -43.9672 -98.768 231.99 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96240 CPU: 290.192, 0.00316485/step Wall: 290.192, 0.00316485/step, 0.000316485 hours remaining, 208.671875 MB of memory in use. ENERGY: 96240 573.5841 1721.6582 1909.1017 89.7421 -231574.1050 23219.7098 101.1254 0.0000 24704.4296 -179254.7539 215.7499 -203959.1835 -179189.4941 216.0331 -51.3664 -12.4696 529490.0377 23.5333 23.5092 PRESSURE: 96280 -94.7787 34.0439 96.5436 29.0052 -111.89 -54.0026 29.6148 -125.221 15.1864 GPRESSURE: 96280 -43.0741 32.815 109.954 24.6848 -62.3693 -119.402 83.8733 -74.6783 27.7027 PRESSAVG: 96280 -49.9109 47.6944 164.47 23.035 -135.311 -65.7948 89.1516 -119.523 162.46 GPRESSAVG: 96280 -49.8459 54.6419 167.014 26.4218 -131.932 -61.3522 85.4761 -115.647 160.255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96280 CPU: 290.308, 0.00290149/step Wall: 290.308, 0.00290149/step, 0.00025791 hours remaining, 208.671875 MB of memory in use. ENERGY: 96280 578.3925 1694.5343 1900.2874 96.7550 -231621.3314 23270.5051 105.2524 0.0000 24716.8688 -179258.7359 215.8586 -203975.6047 -179186.8881 216.3870 -63.8275 -25.9136 529703.8977 -7.5874 -7.1742 PRESSURE: 96320 -57.5027 -41.3692 -2.20162 46.6566 105.222 77.7291 -21.6667 60.0719 133.36 GPRESSURE: 96320 24.5258 1.74486 -53.5749 -11.1371 112.751 3.42935 -11.1668 112.036 160.051 PRESSAVG: 96320 45.3491 -70.5417 55.1085 -35.4708 43.7641 -27.2192 13.7319 -67.857 -60.4651 GPRESSAVG: 96320 45.8757 -71.8849 53.1002 -38.9246 38.8399 -28.6741 19.9674 -66.9801 -56.1662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96320 CPU: 290.424, 0.00289214/step Wall: 290.424, 0.00289214/step, 0.000224944 hours remaining, 208.671875 MB of memory in use. ENERGY: 96320 562.4842 1711.0439 1870.8987 96.4293 -231544.9807 23364.7293 106.2200 0.0000 24558.8820 -179274.2932 214.4788 -203833.1752 -179197.5269 215.6362 60.3597 99.1092 529887.9622 9.5494 9.5165 PRESSURE: 96360 -134.692 -252.939 70.7821 -137.313 -252.343 -145.151 116.69 -116.291 -66.6586 GPRESSURE: 96360 -134.662 -263.808 84.4429 -122.302 -158.054 -188.322 125.825 -64.9762 -51.8025 PRESSAVG: 96360 -26.5452 -107.526 -10.7457 0.604917 -13.3429 2.17906 -8.00419 -4.55308 -0.892857 GPRESSAVG: 96360 -25.384 -98.5587 -4.87215 -4.44269 -8.84458 -5.91999 -9.10864 0.946509 -8.13636 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96360 CPU: 290.539, 0.00287595/step Wall: 290.539, 0.00287595/step, 0.00019173 hours remaining, 208.671875 MB of memory in use. ENERGY: 96360 609.5763 1727.7942 1900.4929 85.8765 -231397.7721 23090.4011 104.9204 0.0000 24665.9314 -179212.7792 215.4137 -203878.7106 -179135.8743 215.6925 -151.2314 -114.8395 529801.6941 -13.5936 -14.1217 PRESSURE: 96400 252.414 -175.83 -68.8571 -68.0311 -77.4417 -223.198 -6.1704 -198.982 174.726 GPRESSURE: 96400 253.073 -201.833 -64.0535 -54.0991 -30.8191 -176.019 43.3282 -219.865 232.935 PRESSAVG: 96400 64.0036 -148.261 -38.0644 -22.535 -115.452 -177.003 21.9098 -136.073 25.6386 GPRESSAVG: 96400 62.5089 -157.479 -46.6712 -19.7617 -118.549 -174.561 26.9697 -143.906 30.5067 TIMING: 96400 CPU: 290.654, 0.00289167/step Wall: 290.654, 0.00289167/step, 0.000160649 hours remaining, 208.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96400 589.6430 1684.9947 1911.8663 89.6814 -231839.8581 23577.2556 101.5610 0.0000 24672.4494 -179212.4067 215.4706 -203884.8561 -179141.1335 215.7966 116.5663 151.7296 528701.6763 -8.6032 -8.5111 PRESSURE: 96440 -296.07 -245.119 -41.8526 -184.201 -16.6867 -154.669 23.952 -97.2696 -218.645 GPRESSURE: 96440 -247.815 -225.214 -82.1834 -92.525 4.94944 -39.0681 56.6499 -162.124 -186.743 PRESSAVG: 96440 72.7539 -166.335 16.8616 -86.1612 -55.5952 -115.959 86.9307 -79.0088 77.8586 GPRESSAVG: 96440 71.6041 -162.219 18.4754 -92.5338 -52.8508 -109.455 86.1485 -83.873 77.9504 TIMING: 96440 CPU: 290.772, 0.00294823/step Wall: 290.772, 0.00294823/step, 0.000131032 hours remaining, 208.671875 MB of memory in use. ENERGY: 96440 591.8486 1727.1243 1896.0927 82.6123 -231494.9089 23114.4379 110.1031 0.0000 24828.7736 -179143.9164 216.8359 -203972.6900 -179072.3643 215.9797 -177.1340 -143.2029 528886.8763 31.6724 32.2346 PRESSURE: 96480 364.652 83.6671 -13.0074 88.1231 55.611 53.6579 77.9714 71.8448 -10.5043 GPRESSURE: 96480 419.684 112.861 -93.1321 94.8146 58.3908 -72.0381 80.7852 63.6746 54.7283 PRESSAVG: 96480 55.2508 2.43806 -104.085 21.5379 7.48717 -113.103 -31.0626 -74.3338 -122.448 GPRESSAVG: 96480 59.4139 -2.89082 -101.779 23.7698 10.3049 -117.679 -35.4559 -68.0461 -127.965 TIMING: 96480 CPU: 290.89, 0.00295044/step Wall: 290.89, 0.00295044/step, 9.8348e-05 hours remaining, 208.671875 MB of memory in use. ENERGY: 96480 583.7586 1680.9132 1883.9808 87.8766 -231650.0949 23404.9535 101.5636 0.0000 24802.3628 -179104.6858 216.6052 -203907.0486 -179028.1970 215.8444 136.5862 177.6010 528370.0684 -19.9032 -19.4154 PRESSURE: 96520 83.0527 64.3593 -93.8901 120.361 168.802 17.3185 22.0746 -30.3974 -269.453 GPRESSURE: 96520 112.584 208.023 -91.9734 14.2312 206.285 11.4353 26.7444 -6.30229 -222.483 PRESSAVG: 96520 88.369 -32.1933 -140.576 6.85839 17.9268 38.1065 -42.363 29.0801 13.0717 GPRESSAVG: 96520 91.562 -23.8415 -138.22 1.62689 13.5748 37.6455 -39.8283 29.8359 14.6404 TIMING: 96520 CPU: 291.005, 0.00286837/step Wall: 291.005, 0.00286837/step, 6.37415e-05 hours remaining, 208.671875 MB of memory in use. ENERGY: 96520 582.4966 1686.9055 1900.9276 94.4322 -231436.8841 23236.9643 103.9053 0.0000 24753.3270 -179077.9256 216.1770 -203831.2527 -179002.4540 215.6870 -5.8661 32.1286 528994.8253 39.7891 39.9257 PRESSURE: 96560 53.94 71.492 -171.526 103.875 -104.987 -32.7199 -85.94 -25.7776 -45.2542 GPRESSURE: 96560 105.477 32.4423 -15.8846 35.0299 -93.2946 -103.267 -171.893 -89.1088 -2.04414 PRESSAVG: 96560 29.3821 23.2633 -122.887 65.0561 -23.5006 27.0619 -16.5137 -4.97143 -80.745 GPRESSAVG: 96560 25.7595 14.9083 -123.102 73.0153 -25.143 24.1375 -13.5338 -5.61383 -75.6576 TIMING: 96560 CPU: 291.122, 0.00291013/step Wall: 291.122, 0.00291013/step, 3.23348e-05 hours remaining, 208.671875 MB of memory in use. ENERGY: 96560 595.9449 1657.0293 1905.5609 93.4992 -231369.4703 23306.2499 104.8767 0.0000 24605.2222 -179101.0872 214.8835 -203706.3094 -179020.0432 215.4132 -32.1004 3.3795 529558.7603 -24.9545 -25.0137 PRESSURE: 96600 -93.3284 -103.989 -100.211 -102.952 100.229 -19.649 -137.474 19.4491 13.7664 GPRESSURE: 96600 -13.3334 -95.6787 -122.78 -24.1385 80.8794 -20.584 -85.317 68.8484 51.1037 PRESSAVG: 96600 84.8738 -87.5707 -91.3957 -63.5373 5.97005 1.13133 -73.0406 25.6106 -19.6593 GPRESSAVG: 96600 84.6009 -82.5162 -96.3498 -71.4295 4.86477 -0.0360046 -68.9092 17.6565 -19.3922 TIMING: 96600 CPU: 291.238, 0.0029198/step Wall: 291.238, 0.0029198/step, 0 hours remaining, 208.671875 MB of memory in use. ENERGY: 96600 577.9153 1718.4934 1899.9915 93.8852 -231473.8525 23231.1485 106.0991 0.0000 24793.7205 -179052.5991 216.5297 -203846.3196 -178980.8142 215.5022 6.8889 39.5499 529616.2901 23.7282 23.3578 TCL: Setting parameter langevintemp to 220 TCL: Setting parameter langevinpistontemp to 220 TCL: Running for 600 steps PRESSURE: 96600 -95.9876 -104.905 -98.0806 -103.867 97.8139 -19.8555 -135.343 19.2428 13.2031 GPRESSURE: 96600 -14.1487 -95.5641 -122.909 -24.0238 81.4453 -21.3252 -85.4452 68.1074 50.0907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 96600 577.9153 1718.4934 1899.9915 93.8852 -231473.8521 23231.1485 106.0991 0.0000 24792.9772 -179053.3420 216.5232 -203846.3192 -178976.8213 216.5232 5.0098 39.1291 529616.2901 5.0098 39.1291 PRESSURE: 96640 -332.68 -4.19544 -47.328 -103.994 -118.909 111.195 -22.2092 74.3203 -178.81 GPRESSURE: 96640 -263.632 -28.9529 -84.3446 -21.5722 -98.5512 164.223 24.2727 56.2284 -161.691 PRESSAVG: 96640 -10.3452 29.2649 50.1955 -18.4682 -67.0522 -7.30361 43.4005 -3.32689 17.0438 GPRESSAVG: 96640 -13.0777 29.717 49.9672 -18.2348 -64.6081 -6.4443 39.9836 3.53707 17.8803 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96640 CPU: 291.363, 0.00295686/step Wall: 291.363, 0.00295686/step, 0.000459956 hours remaining, 208.671875 MB of memory in use. ENERGY: 96640 585.6434 1702.5501 1909.4210 89.4636 -230965.5677 22921.3808 102.5919 0.0000 24592.9046 -179061.6123 214.7760 -203654.5169 -178983.5906 216.0401 -210.1331 -174.6247 530155.2011 -20.1178 -19.9352 PRESSURE: 96680 -43.165 91.1356 45.6491 -3.65841 -343.326 74.9628 17.9072 -13.1916 -169.558 GPRESSURE: 96680 -33.8412 118.582 60.1817 -45.0142 -330.292 34.4685 7.20738 55.8742 -108.433 PRESSAVG: 96680 -84.5214 -12.5151 -29.2993 -115.615 -1.8364 -4.35739 -26.7845 -73.6566 -4.70744 GPRESSAVG: 96680 -77.0825 -18.4328 -31.7984 -111.571 -5.4062 -9.96049 -32.4358 -74.2498 -9.27669 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96680 CPU: 291.481, 0.00295224/step Wall: 291.481, 0.00295224/step, 0.000426435 hours remaining, 208.671875 MB of memory in use. ENERGY: 96680 596.7860 1706.9595 1915.3607 92.2739 -230855.0608 22941.7176 107.5842 0.0000 24491.8181 -179002.5607 213.8931 -203494.3788 -178925.5371 215.0715 -185.3495 -157.5222 530018.9660 -30.3551 -30.5885 PRESSURE: 96720 62.6846 39.7829 -36.1855 -24.3768 91.4685 -70.6133 -76.9062 -189.962 74.5937 GPRESSURE: 96720 123.255 88.372 -16.2849 -62.866 116.654 -107.468 -93.6343 -231.385 81.9722 PRESSAVG: 96720 85.8916 30.2851 -50.3842 -45.2213 -7.74004 48.5053 -89.4034 -59.5694 -74.0505 GPRESSAVG: 96720 83.1418 31.6276 -55.7351 -34.6244 -2.19117 59.2926 -81.9531 -61.8027 -77.3244 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96720 CPU: 291.598, 0.0029221/step Wall: 291.598, 0.0029221/step, 0.000389614 hours remaining, 208.671875 MB of memory in use. ENERGY: 96720 573.3885 1662.9633 1912.7658 94.4725 -231329.9941 23319.7076 104.6263 0.0000 24776.7677 -178885.3024 216.3817 -203662.0702 -178808.4307 215.6889 76.2489 107.2937 529826.8195 1.3670 1.2087 PRESSURE: 96760 -272.724 43.675 245.649 11.9272 -221.558 -80.2897 185.309 -51.9535 114.015 GPRESSURE: 96760 -240.767 -39.7116 251.3 79.5657 -184.179 -146.583 124.315 18.6447 154.241 PRESSAVG: 96760 24.7719 -11.8434 128.023 -54.096 -138.773 -195.034 78.6536 -241.795 179.689 GPRESSAVG: 96760 22.684 -15.7919 127.027 -55.2387 -141.444 -209.941 78.1011 -234.351 185.529 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96760 CPU: 291.715, 0.00292149/step Wall: 291.715, 0.00292149/step, 0.000357071 hours remaining, 208.671875 MB of memory in use. ENERGY: 96760 590.0260 1702.0296 1914.1464 93.4386 -231225.5951 23176.1173 91.6255 0.0000 24763.3199 -178894.8917 216.2642 -203658.2116 -178820.9187 216.5017 -126.7557 -90.2348 529055.2848 21.8960 22.2564 PRESSURE: 96800 271.07 220.386 240.275 144 -67.9219 -96.5393 180.655 -37.6703 -113.044 GPRESSURE: 96800 307.211 216.144 341.451 68.4277 -101.466 -153.087 134.669 -7.86044 -19.8241 PRESSAVG: 96800 7.14931 103.404 171.72 48.7764 -12.967 -167.49 96.3131 -125.37 63.6793 GPRESSAVG: 96800 11.5023 112.222 172.451 42.6614 -13.3554 -150.236 93.6899 -130.803 61.1958 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96800 CPU: 291.831, 0.00288647/step Wall: 291.831, 0.00288647/step, 0.000320719 hours remaining, 208.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96800 613.3689 1693.5937 1912.4375 98.3014 -231183.0659 23127.4613 98.9978 0.0000 24807.1528 -178831.7526 216.6470 -203638.9054 -178762.9164 216.7745 30.0346 61.9736 528908.9041 19.2872 19.7809 PRESSURE: 96840 -237.31 163.12 30.0148 104.074 -82.3125 -10.2269 87.817 84.3962 -23.2213 GPRESSURE: 96840 -236.715 138.775 90.425 126.852 3.29631 77.2136 25.4554 87.9527 1.8985 PRESSAVG: 96840 61.1768 190.384 9.60042 121.274 -103.343 -140.262 9.31918 -45.8129 1.4117 GPRESSAVG: 96840 62.419 193.421 18.6407 122.209 -107.321 -142.822 2.61022 -47.0354 3.94408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96840 CPU: 291.948, 0.00292731/step Wall: 291.948, 0.00292731/step, 0.000292731 hours remaining, 208.671875 MB of memory in use. ENERGY: 96840 589.6700 1647.8182 1914.4032 86.4101 -231171.2043 23159.4390 98.0109 0.0000 24897.4988 -178777.9542 217.4360 -203675.4530 -178701.8649 216.9090 -114.2813 -77.1732 528999.2070 -13.5849 -13.6527 PRESSURE: 96880 35.2019 88.6547 -84.2722 62.8505 -4.66643 -67.3389 -14.3799 -57.5141 -78.9137 GPRESSURE: 96880 26.5598 45.5136 -82.3299 6.53914 28.6694 -84.4028 8.121 -12.8765 -6.1116 PRESSAVG: 96880 -27.9297 88.8705 -67.9076 44.1917 -51.8818 -37.8094 4.11552 9.33682 -35.8557 GPRESSAVG: 96880 -31.4956 88.1546 -59.7886 50.5029 -49.5694 -37.8492 -0.64242 15.2984 -35.8126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96880 CPU: 292.063, 0.00288554/step Wall: 292.063, 0.00288554/step, 0.000256492 hours remaining, 208.671875 MB of memory in use. ENERGY: 96880 599.0867 1653.1293 1909.5996 89.2351 -231263.1260 23152.3386 93.7127 0.0000 25007.2255 -178758.7985 218.3943 -203766.0240 -178682.8446 216.9423 -16.1261 16.3725 528348.1405 -38.5557 -38.9592 PRESSURE: 96920 -4.46815 113.369 -156.594 104.144 -173.282 3.88526 -9.95744 -23.0182 -256.535 GPRESSURE: 96920 -9.07122 90.3297 -197.766 155.107 -124.811 13.3714 -2.16577 82.8153 -196.697 PRESSAVG: 96920 142.056 33.8371 -89.2313 19.2325 5.97012 -74.7957 13.2593 -94.6386 -111.595 GPRESSAVG: 96920 140.08 35.098 -92.4392 12.3353 8.5534 -79.5122 15.2136 -98.8549 -114.677 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96920 CPU: 292.178, 0.00286242/step Wall: 292.178, 0.00286242/step, 0.000222632 hours remaining, 208.671875 MB of memory in use. ENERGY: 96920 611.3559 1634.4444 1899.9897 92.8347 -230800.3208 22930.4823 101.8732 0.0000 24774.8760 -178754.4646 216.3652 -203529.3406 -178677.3623 217.1000 -144.7616 -110.1930 528964.4164 12.1437 11.3186 PRESSURE: 96960 72.2414 40.4561 26.199 72.648 53.0696 115.115 175.962 66.0204 -77.4875 GPRESSURE: 96960 87.2508 114.947 43.4221 80.763 52.5609 109.592 85.8655 116.863 13.1364 PRESSAVG: 96960 50.0029 25.6648 -110.907 37.4315 -14.5521 29.9786 40.9733 -0.103216 -43.7437 GPRESSAVG: 96960 48.2565 23.1956 -118.908 38.5436 -14.1781 28.3777 43.8291 6.66095 -41.0746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96960 CPU: 292.293, 0.00289504/step Wall: 292.293, 0.00289504/step, 0.000193003 hours remaining, 208.722656 MB of memory in use. ENERGY: 96960 581.0079 1707.8266 1891.0447 89.9859 -230941.9467 23031.5148 95.4722 0.0000 24757.3019 -178787.7928 216.2117 -203545.0947 -178713.7945 216.0570 15.9412 50.9827 528232.9254 -2.7643 -2.3321 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97000 119.913 -45.0643 -143.728 20.5999 -109.004 99.1528 -41.0222 -3.14449 15.3957 GPRESSURE: 97000 154.546 -37.4741 -98.6735 37.0084 -89.0101 74.914 -36.6795 -48.6704 54.5913 PRESSAVG: 97000 205.952 -42.3089 -137.892 19.5004 -71.4519 96.6965 0.062797 15.9018 -2.95736 GPRESSAVG: 97000 208.284 -37.358 -134.145 18.459 -75.399 105.639 3.77094 8.43043 -1.94654 TIMING: 97000 CPU: 292.571, 0.00693455/step Wall: 292.571, 0.00693454/step, 0.000385252 hours remaining, 208.722656 MB of memory in use. ENERGY: 97000 562.0241 1685.3757 1899.7932 84.2223 -230904.4197 23014.6994 96.7461 0.0000 24750.1644 -178811.3946 216.1493 -203561.5589 -178738.4304 216.6506 8.7681 40.0425 528753.5919 43.8477 43.6463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 PRESSURE: 97040 213.104 17.5874 28.1957 -34.0976 91.2156 17.3951 80.3355 -96.8687 225.628 GPRESSURE: 97040 239.963 -13.036 71.9281 31.2677 111.509 -0.74182 -21.156 -83.2101 266.658 PRESSAVG: 97040 104.116 -54.2059 -31.5644 -45.9753 -49.9981 45.1778 51.1841 -77.8446 -33.0125 GPRESSAVG: 97040 109.266 -63.3517 -28.8433 -39.3552 -53.6964 42.9959 48.5259 -71.8717 -34.3716 TIMING: 97040 CPU: 292.776, 0.00512975/step Wall: 292.776, 0.00512975/step, 0.000227989 hours remaining, 208.722656 MB of memory in use. ENERGY: 97040 607.8917 1678.6929 1910.9107 89.9997 -231247.4115 23271.7496 96.5515 0.0000 24808.9733 -178782.6421 216.6629 -203591.6154 -178707.8179 216.3132 176.6491 206.0434 528235.2031 7.0350 7.0661 PRESSURE: 97080 -25.7595 -229.7 -32.9062 -285.524 -204.437 5.65271 -63.4708 -2.64159 -23.215 GPRESSURE: 97080 7.73635 -260.437 11.4114 -266.086 -57.9823 -52.4093 -87.1426 -21.4044 -85.165 PRESSAVG: 97080 4.2388 -16.6268 -56.2858 -73.3455 -59.7956 73.1859 -43.1873 14.2772 42.26 GPRESSAVG: 97080 2.04162 -26.0314 -55.6686 -65.4036 -54.1144 72.0474 -36.4195 11.1076 39.3195 TIMING: 97080 CPU: 292.893, 0.00292283/step Wall: 292.893, 0.00292283/step, 9.74277e-05 hours remaining, 208.722656 MB of memory in use. ENERGY: 97080 623.3514 1684.8942 1919.7328 89.8433 -230893.7950 22828.0246 107.2899 0.0000 24936.1313 -178704.5275 217.7734 -203640.6587 -178634.3259 217.4374 -84.4704 -45.1370 528421.3992 -4.4323 -4.2511 PRESSURE: 97120 122.276 -31.793 110.327 -5.77419 -1.48002 -79.4158 30.8342 -52.0972 314.82 GPRESSURE: 97120 118.72 14.9763 59.1554 -36.3556 54.3269 -102.777 25.1303 -98.0103 374.911 PRESSAVG: 97120 -9.58762 -60.9414 -5.67538 -87.3617 5.58957 -79.5554 -79.3569 -77.7846 54.1626 GPRESSAVG: 97120 -4.11697 -54.5431 -9.39042 -99.9871 3.47026 -82.3587 -79.3064 -75.705 51.0948 TIMING: 97120 CPU: 293.011, 0.00295276/step Wall: 293.011, 0.00295276/step, 6.56169e-05 hours remaining, 208.722656 MB of memory in use. ENERGY: 97120 613.1731 1671.9199 1909.4699 100.3809 -231289.1532 23257.1141 103.8520 0.0000 24898.1803 -178735.0630 217.4420 -203633.2433 -178660.3647 217.0007 145.2053 182.6526 527715.8709 16.7215 16.8160 PRESSURE: 97160 29.1205 -9.99221 -34.4395 62.5093 163.338 -151.357 -13.6642 -73.8316 132.407 GPRESSURE: 97160 83.5874 3.33569 -15.3567 11.6103 165.386 -149.451 2.65713 -91.4844 176.143 PRESSAVG: 97160 26.2611 -28.906 -70.5157 36.5265 -10.0439 -101.171 -97.9853 -24.0622 113.891 GPRESSAVG: 97160 18.7306 -23.5478 -71.1973 31.6886 -9.26527 -92.509 -98.2728 -25.0833 120.346 TIMING: 97160 CPU: 293.127, 0.00291128/step Wall: 293.127, 0.00291128/step, 3.23476e-05 hours remaining, 208.722656 MB of memory in use. ENERGY: 97160 596.7365 1657.6674 1909.2238 81.7836 -231114.1626 23223.1007 106.4194 0.0000 24772.9848 -178766.2465 216.3486 -203539.2312 -178689.8695 216.7674 108.2887 141.7056 528353.5290 43.3694 43.2704 PRESSURE: 97200 -48.7404 22.0142 -90.8664 -9.9113 -59.7889 -157.525 -41.8325 -126.617 66.3714 GPRESSURE: 97200 -72.4644 77.9652 -75.5872 -48.5417 -8.87368 -181.768 -66.8911 -108.442 143.056 PRESSAVG: 97200 -28.0842 22.7158 16.7269 44.7881 6.22578 -82.9479 55.271 -49.62 32.8477 GPRESSAVG: 97200 -25.3885 16.5874 14.7058 50.4764 6.33982 -97.6344 53.8472 -46.5923 30.2958 TIMING: 97200 CPU: 293.242, 0.00286892/step Wall: 293.242, 0.00286892/step, 0 hours remaining, 208.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97200 592.2280 1693.8772 1904.7293 85.9082 -231084.4481 23066.6664 107.0402 0.0000 24918.8131 -178715.1857 217.6222 -203633.9989 -178633.6826 216.4842 -14.0526 20.5727 528195.5779 3.6631 3.7490 TCL: Setting parameter langevintemp to 221 TCL: Setting parameter langevinpistontemp to 221 TCL: Running for 600 steps PRESSURE: 97200 -47.2256 19.7406 -88.4822 -12.1848 -56.0181 -154.842 -39.4479 -123.935 65.9779 GPRESSURE: 97200 -72.879 77.9616 -75.4929 -48.5453 -7.83727 -181.301 -66.7964 -107.975 143.281 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 592.2280 1693.8772 1904.7293 85.9082 -231084.4473 23066.6664 107.0402 0.0000 24918.0632 -178715.9349 217.6156 -203633.9980 -178640.5615 217.6156 -12.4220 20.8549 528195.5779 -12.4220 20.8549 PRESSURE: 97240 -131.536 -66.0766 -44.2154 -143.691 15.5811 30.4634 37.6675 94.6866 11.4306 GPRESSURE: 97240 -124.214 -85.7857 -89.8859 -136.383 39.7725 69.0736 50.6103 122.699 101.239 PRESSAVG: 97240 -20.6902 89.0125 -41.1955 30.736 -10.6642 -111.29 20.6454 -48.3562 45.621 GPRESSAVG: 97240 -25.6081 98.5068 -38.9199 30.0246 -9.8096 -109.653 25.1619 -52.1395 50.6955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97240 CPU: 293.365, 0.00291455/step Wall: 293.365, 0.00291455/step, 0.000453374 hours remaining, 208.722656 MB of memory in use. ENERGY: 97240 568.0601 1684.6925 1902.4572 92.8667 -230997.6782 23063.8524 102.2061 0.0000 24855.3122 -178728.2310 217.0676 -203583.5433 -178654.1690 216.7976 -34.8415 5.5990 528502.6474 4.7555 5.0926 PRESSURE: 97280 40.2541 25.0624 -86.2127 -49 62.2574 -13.0947 13.4846 20.6927 107.034 GPRESSURE: 97280 59.8643 18.5098 -77.8825 -94.3966 113.064 5.93983 28.4169 59.1464 149.483 PRESSAVG: 97280 -37.6815 -64.5535 -6.3211 -144.399 127.721 35.3255 92.8228 79.0441 -31.3235 GPRESSAVG: 97280 -35.4599 -72.2214 3.29747 -138.645 125.172 38.2934 85.7019 85.0302 -30.1993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97280 CPU: 293.483, 0.0029268/step Wall: 293.483, 0.0029268/step, 0.00042276 hours remaining, 208.722656 MB of memory in use. ENERGY: 97280 601.4055 1699.2540 1917.5214 95.9213 -231112.9922 23267.5294 97.1749 0.0000 24700.9008 -178733.2849 215.7191 -203434.1857 -178662.9316 216.9199 69.8485 107.4706 528365.3996 19.5719 19.8377 PRESSURE: 97320 -79.0767 38.2862 -217.032 -3.05232 198.183 -105.518 -161.988 -69.8807 7.17579 GPRESSURE: 97320 -66.1533 67.7953 -205.601 -50.197 212.972 -81.8676 -100.643 -53.5797 88.7629 PRESSAVG: 97320 -1.94129 -55.3553 -76.1531 -109.409 101.425 -75.6755 0.609035 -47.0505 14.1238 GPRESSAVG: 97320 -1.69769 -50.8295 -79.0152 -117.63 101.47 -65.4601 -1.43199 -64.192 13.2626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97320 CPU: 293.599, 0.00290449/step Wall: 293.599, 0.00290449/step, 0.000387265 hours remaining, 208.722656 MB of memory in use. ENERGY: 97320 570.2821 1680.1616 1908.0317 93.4550 -230898.7677 23069.9238 96.3421 0.0000 24816.2496 -178664.3218 216.7265 -203480.5714 -178585.3714 216.8239 42.0941 78.5273 528733.4758 37.8693 37.6783 PRESSURE: 97360 80.9686 -167.544 -5.39503 -230.855 -120.75 84.2807 -77.5366 63.8334 -86.7013 GPRESSURE: 97360 143.103 -168.647 -4.23444 -187.221 -63.4682 61.02 -126.973 101.697 -100.433 PRESSAVG: 97360 -15.9218 -7.57177 -52.4389 -63.0236 -13.6035 3.64805 -70.3594 3.28696 96.0673 GPRESSAVG: 97360 -16.9595 -10.209 -56.34 -59.175 -10.9538 -6.56855 -72.7977 14.1292 95.556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97360 CPU: 293.714, 0.00288089/step Wall: 293.714, 0.00288089/step, 0.000352108 hours remaining, 208.722656 MB of memory in use. ENERGY: 97360 575.8373 1680.0161 1895.7713 86.1740 -230766.7215 22815.6609 99.5621 0.0000 24983.5654 -178630.1345 218.1877 -203613.6999 -178551.6523 216.9551 -42.1610 -6.9327 528689.4217 22.1807 22.5476 PRESSURE: 97400 239.67 -70.3975 154.879 -94.6834 68.7767 33.3439 -20.5855 -23.1894 374.353 GPRESSURE: 97400 257.867 -36.9158 177.927 -105.176 152.502 49.2538 -16.2161 -100.708 377.296 PRESSAVG: 97400 -41.694 -46.9828 76.491 -93.0857 42.1865 79.6561 -50.3612 39.2974 -4.22934 GPRESSAVG: 97400 -40.4883 -41.0411 67.4093 -93.1251 45.9612 80.9236 -43.2458 43.2811 -9.55348 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97400 CPU: 293.832, 0.00295392/step Wall: 293.832, 0.00295392/step, 0.000328214 hours remaining, 208.722656 MB of memory in use. ENERGY: 97400 588.0683 1668.3603 1899.7637 101.3572 -231192.7532 23272.7813 102.5195 0.0000 24957.6707 -178602.2322 217.9615 -203559.9029 -178530.4546 217.5739 227.5997 262.5552 527931.2184 -1.2456 -1.3602 PRESSURE: 97440 -344.964 -61.4368 186.108 -30.659 86.6024 -17.0245 10.3363 -43.6265 7.23859 GPRESSURE: 97440 -276.423 18.104 181.662 -55.3845 81.9461 -29.3611 2.40095 -36.9371 35.1683 PRESSAVG: 97440 -91.9276 -40.1507 112.026 -33.9308 -71.1195 -36.8496 -81.1672 -80.556 177.796 GPRESSAVG: 97440 -91.0392 -48.2901 120.042 -33.9318 -72.6711 -38.7864 -92.6157 -88.9794 179.587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97440 CPU: 293.95, 0.00293586/step Wall: 293.95, 0.00293586/step, 0.000293586 hours remaining, 208.722656 MB of memory in use. ENERGY: 97440 563.4293 1696.9720 1919.8967 96.0847 -230414.8330 22732.0382 100.9534 0.0000 24754.0685 -178551.3902 216.1834 -203305.4587 -178478.6466 216.9699 -83.7076 -53.1028 529698.1568 4.9164 5.2923 PRESSURE: 97480 282.864 -6.12291 -53.8198 67.4861 217.986 -5.63595 -101.865 -14.2619 35.4807 GPRESSURE: 97480 352.335 -36.1925 -160.436 63.5119 168.311 67.8122 8.60164 -11.2612 108.078 PRESSAVG: 97480 28.1376 -61.5077 91.0796 -4.27291 -14.0163 14.1934 -10.1123 -3.61069 -69.1889 GPRESSAVG: 97480 26.6021 -48.6537 89.941 -13.1735 -14.407 20.5369 0.194414 -0.901722 -67.9149 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97480 CPU: 294.066, 0.00290498/step Wall: 294.066, 0.00290498/step, 0.00025822 hours remaining, 208.722656 MB of memory in use. ENERGY: 97480 546.2257 1683.6124 1905.4953 95.9310 -230992.9222 23219.4532 104.5788 0.0000 24986.4990 -178451.1267 218.2133 -203437.6257 -178374.4280 217.1505 178.7768 209.5747 528913.3495 -18.3559 -18.5733 PRESSURE: 97520 -320.311 -27.1988 -24.8149 44.5971 -57.0824 -92.3399 61.8966 -37.2211 -86.7391 GPRESSURE: 97520 -289.339 -18.8698 -72.9988 53.2508 -35.6856 -191.039 103.28 43.4234 -48.1232 PRESSAVG: 97520 -13.2126 -42.8033 -39.8199 42.0065 48.8837 -87.5068 -17.921 -77.0785 35.2493 GPRESSAVG: 97520 -11.2217 -50.5389 -41.9315 53.1934 45.003 -85.7554 -19.5046 -72.0156 37.0798 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97520 CPU: 294.182, 0.00290901/step Wall: 294.182, 0.00290901/step, 0.000226256 hours remaining, 208.722656 MB of memory in use. ENERGY: 97520 609.6635 1685.4870 1936.1101 91.3202 -230665.2181 22889.6117 103.1593 0.0000 24896.7769 -178453.0894 217.4297 -203349.8662 -178376.4183 217.5085 -154.7107 -124.3826 529650.0055 23.6402 23.6204 PRESSURE: 97560 258.566 61.7847 -190.049 124.813 44.7271 -168.989 -35.8431 -41.9731 33.7319 GPRESSURE: 97560 283.38 31.1086 -264.163 174.91 62.5237 -85.9973 -33.9686 -29.5006 93.0507 PRESSAVG: 97560 26.0221 9.0748 -65.7351 73.6259 -78.0837 -84.8334 56.1952 12.9333 39.444 GPRESSAVG: 97560 26.3288 12.7411 -77.0326 66.6539 -78.2345 -89.269 59.8042 12.2355 39.788 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97560 CPU: 294.299, 0.00291871/step Wall: 294.299, 0.00291871/step, 0.000194581 hours remaining, 208.722656 MB of memory in use. ENERGY: 97560 577.0118 1692.3598 1911.2000 87.4198 -230834.9778 23098.2039 92.3817 0.0000 24888.5965 -178487.8042 217.3583 -203376.4007 -178415.1479 217.3774 112.3418 146.3181 528817.4560 -4.2058 -4.0393 PRESSURE: 97600 -374.028 -125.083 -149.128 -86.238 -66.0158 -403.479 -45.236 -280.319 -239.43 GPRESSURE: 97600 -302.961 -83.335 -119.247 -87.3455 -14.6561 -432.322 -39.9511 -212.678 -257.559 PRESSAVG: 97600 -75.3549 -115.72 -144.013 -66.0012 25.5984 -118.269 -3.60301 21.0855 -47.7568 GPRESSAVG: 97600 -73.5862 -123.551 -143.374 -58.6509 27.816 -127.985 -1.87151 23.8444 -50.4894 TIMING: 97600 CPU: 294.417, 0.0029451/step Wall: 294.417, 0.0029451/step, 0.000163617 hours remaining, 208.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97600 617.4192 1671.1420 1916.1493 105.2061 -230860.8113 22880.2368 95.2169 0.0000 25028.4591 -178546.9820 218.5798 -203575.4411 -178467.0972 217.4752 -226.4913 -191.7254 529451.6447 -32.5044 -32.0865 PRESSURE: 97640 -56.3777 36.7657 -67.3961 83.7097 -194.897 -188.439 -22.5523 -164.129 230.764 GPRESSURE: 97640 -29.9435 37.3981 -124.375 59.1112 -93.9472 -145.779 -33.8369 -185.38 196.539 PRESSAVG: 97640 -6.60812 -12.994 -152.201 39.9583 48.1777 -156.148 -80.6892 -89.6501 47.3467 GPRESSAVG: 97640 -5.64315 -11.2633 -141.732 39.8421 48.7451 -149.483 -85.3596 -98.5416 46.141 TIMING: 97640 CPU: 294.534, 0.0029244/step Wall: 294.534, 0.0029244/step, 0.000129973 hours remaining, 208.722656 MB of memory in use. ENERGY: 97640 569.3889 1711.3944 1896.8371 90.9152 -230645.8026 22955.6471 100.0500 0.0000 24809.9554 -178511.6147 216.6715 -203321.5700 -178440.8828 217.5803 -6.8368 24.2162 528972.0273 29.6388 29.7476 PRESSURE: 97680 -398.411 -167.143 -236.205 -150.363 -339.255 -63.9035 -226.968 -114.741 -236.524 GPRESSURE: 97680 -329.135 -148.207 -232.22 -132.501 -314.23 -25.2859 -226.212 -83.3726 -226.26 PRESSAVG: 97680 49.2521 -127.865 -157.752 -103.449 -172.196 -51.8853 -134.946 -73.7749 0.638287 GPRESSAVG: 97680 47.8664 -118.822 -157.571 -106.03 -173.143 -45.2259 -133.768 -68.063 3.25678 TIMING: 97680 CPU: 294.649, 0.00289454/step Wall: 294.649, 0.00289454/step, 9.64848e-05 hours remaining, 208.722656 MB of memory in use. ENERGY: 97680 603.2832 1681.4372 1910.9312 116.9900 -230342.8445 22541.5630 106.6834 0.0000 24812.3908 -178569.5656 216.6928 -203381.9564 -178496.1763 217.1733 -324.7299 -289.8748 529458.2057 -40.7685 -40.6731 PRESSURE: 97720 430.989 147.217 -95.9587 164.902 384.902 219.933 -76.7978 131.674 145.078 GPRESSURE: 97720 482.183 143.181 -143.429 115.309 395.427 206.498 -53.2278 140.836 185.162 PRESSAVG: 97720 -84.1975 87.6657 -67.2982 103.654 43.0944 47.5384 -58.2826 -13.9422 89.7548 GPRESSAVG: 97720 -84.1864 80.3569 -67.4679 101.991 42.5076 43.6915 -50.4959 -12.6218 89.7024 TIMING: 97720 CPU: 294.766, 0.00292535/step Wall: 294.766, 0.00292534/step, 6.50077e-05 hours remaining, 208.722656 MB of memory in use. ENERGY: 97720 584.9525 1699.4547 1918.1700 87.7282 -231361.4111 23466.1822 104.2719 0.0000 24888.9293 -178611.7222 217.3612 -203500.6515 -178544.8038 217.0236 320.3230 354.2573 527561.9996 16.2172 16.0079 PRESSURE: 97760 -89.4958 99.0733 -130.572 14.3612 47.4509 -0.941054 -24.4004 -164.805 15.9046 GPRESSURE: 97760 -27.83 92.338 -181.346 18.9162 60.868 -52.9991 13.474 -111.099 45.1513 PRESSAVG: 97760 145.969 49.0233 -182.346 17.6394 56.3034 11.2027 -111.758 -105.003 -113.462 GPRESSAVG: 97760 148.223 49.1709 -178.07 20.2308 57.1037 14.85 -123.197 -102.921 -115.58 TIMING: 97760 CPU: 294.883, 0.00292528/step Wall: 294.883, 0.00292528/step, 3.25031e-05 hours remaining, 208.722656 MB of memory in use. ENERGY: 97760 571.5934 1687.9029 1902.0542 90.2616 -230710.3918 22921.9721 106.5814 0.0000 24935.5509 -178494.4753 217.7684 -203430.0263 -178416.2720 217.1971 -8.7135 26.0631 528536.2050 29.6033 29.9155 PRESSURE: 97800 91.1211 272.552 -51.1093 177.394 -62.4764 -35.1392 86.4122 -176.653 -23.4158 GPRESSURE: 97800 104.422 248.861 -6.93926 107.169 15.0638 -1.00694 42.2095 -166.734 -10.2814 PRESSAVG: 97800 36.115 159.298 -104.02 62.8994 -13.5979 -15.3746 15.583 -175.569 -26.8078 GPRESSAVG: 97800 31.637 159.626 -113.751 64.6093 -11.3661 -13.2417 19.3669 -187.122 -24.347 TIMING: 97800 CPU: 295.001, 0.0029474/step Wall: 295.001, 0.0029474/step, 0 hours remaining, 208.722656 MB of memory in use. ENERGY: 97800 592.2199 1694.5174 1919.3755 91.2698 -230620.1783 22882.2449 97.0906 0.0000 24877.0324 -178466.4278 217.2573 -203343.4602 -178389.7545 217.5387 1.7429 36.4014 528145.1621 -1.4302 -1.3587 TCL: Setting parameter langevintemp to 222 TCL: Setting parameter langevinpistontemp to 222 TCL: Running for 600 steps PRESSURE: 97800 94.3419 270.9 -49.7554 175.742 -61.9295 -31.4097 87.766 -172.924 -26.3407 GPRESSURE: 97800 104.276 249.707 -6.86508 108.015 14.8952 -0.465428 42.2836 -166.192 -9.84512 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 97800 592.2199 1694.5174 1919.3755 91.2698 -230620.1781 22882.2450 97.0906 0.0000 24876.2810 -178467.1790 217.2507 -203343.4600 -178390.4190 217.2507 2.0239 36.4421 528145.1621 2.0239 36.4421 PRESSURE: 97840 -292.669 -84.5725 -219.306 -166.028 -105.63 -160.219 -158.987 -241.355 108.295 GPRESSURE: 97840 -244.345 -105.077 -222.811 -66.2469 -33.8605 -171.172 -182.854 -158.585 83.6864 PRESSAVG: 97840 -26.3415 64.9502 -162.704 -30.811 74.2448 6.50375 -52.4007 -125.784 -112.309 GPRESSAVG: 97840 -27.5634 66.302 -164.919 -29.3657 71.384 -10.4875 -54.5449 -119.086 -108.531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97840 CPU: 295.127, 0.00298475/step Wall: 295.127, 0.00298475/step, 0.000464294 hours remaining, 208.785156 MB of memory in use. ENERGY: 97840 615.3443 1681.7318 1908.8255 94.9518 -230430.9691 22701.0395 100.3363 0.0000 24912.1457 -178416.5943 217.5640 -203328.7400 -178341.0618 217.7074 -96.6678 -64.8396 528028.4269 -21.4687 -21.5703 PRESSURE: 97880 186.21 14.2743 -16.8347 -46.7419 80.4041 27.1638 5.4828 52.4552 108.164 GPRESSURE: 97880 245.73 -13.2824 6.04995 -31.4964 43.1228 8.66282 23.6029 82.8393 189.966 PRESSAVG: 97880 19.7913 50.4401 -8.79782 -13.5535 -9.25461 -37.4316 30.9897 -47.3729 69.1699 GPRESSAVG: 97880 18.9059 49.6192 -4.04842 -20.1135 -5.37741 -32.4471 35.2666 -43.8439 65.826 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97880 CPU: 295.244, 0.0029099/step Wall: 295.244, 0.0029099/step, 0.000420319 hours remaining, 208.785156 MB of memory in use. ENERGY: 97880 607.1320 1667.0259 1912.8689 94.2500 -230781.6758 23147.5735 98.3910 0.0000 24918.2308 -178336.2037 217.6171 -203254.4345 -178267.8371 218.0362 124.9262 159.6062 528241.8609 26.5689 26.4515 PRESSURE: 97920 -65.893 -55.6567 -26.3021 -99.8741 -95.9373 -157.951 -32.2613 -51.335 85.0071 GPRESSURE: 97920 -30.6357 -75.2218 -59.9996 -41.6572 -40.9308 -106.95 84.4554 -25.0133 109.29 PRESSAVG: 97920 -10.435 11.9945 60.8743 -38.2472 -49.878 -109.568 71.8185 -40.4113 70.1158 GPRESSAVG: 97920 -5.61097 15.1098 61.9612 -38.9126 -49.9064 -98.9963 73.1255 -33.4885 65.8987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97920 CPU: 295.361, 0.00292632/step Wall: 295.361, 0.00292632/step, 0.000390176 hours remaining, 208.785156 MB of memory in use. ENERGY: 97920 594.6572 1711.8882 1905.0791 91.1667 -230367.6725 22724.4751 97.5265 0.0000 24935.1536 -178307.7261 217.7649 -203242.8798 -178235.6625 218.0379 -25.6077 12.5744 528461.1748 3.2676 3.4604 PRESSURE: 97960 -31.2336 -66.66 108.873 -42.5702 -86.0378 13.1587 100.577 92.7016 365.464 GPRESSURE: 97960 57.5362 -82.3517 102.479 5.75614 -59.6796 -47.0709 163.227 113.105 366.532 PRESSAVG: 97960 -95.7635 2.66068 25.6885 -16.6464 -34.6403 -51.9825 0.717309 38.1612 164.221 GPRESSAVG: 97960 -96.6685 -11.885 20.0297 -15.3393 -34.9163 -47.2568 1.88558 28.6525 166.416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97960 CPU: 295.479, 0.00295075/step Wall: 295.479, 0.00295075/step, 0.000360647 hours remaining, 208.785156 MB of memory in use. ENERGY: 97960 569.5447 1747.2406 1920.4766 93.7000 -230299.4486 22780.1684 97.0148 0.0000 24840.9786 -178250.3250 216.9424 -203091.3036 -178171.1287 217.4922 82.7309 121.4628 528236.0726 11.2724 11.6103 PRESSURE: 98000 -111.793 -194.727 -84.6102 -99.9957 -35.0458 -105.602 -31.0475 -1.63699 -118.988 GPRESSURE: 98000 -77.7474 -258.641 -126.188 -123.849 -16.2382 -151.1 -67.3049 25.0419 -66.3025 PRESSAVG: 98000 -64.287 -120.489 -47.1301 -48.1593 -72.945 -42.661 -20.2492 44.1306 134.679 GPRESSAVG: 98000 -63.7573 -105.153 -46.5448 -52.6519 -78.0495 -45.1241 -18.3739 40.0468 138.941 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98000 CPU: 295.597, 0.00294469/step Wall: 295.597, 0.00294469/step, 0.000327188 hours remaining, 208.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98000 608.8623 1665.0360 1916.8857 97.1220 -230388.6429 22875.2739 96.3948 0.0000 24894.2016 -178234.8665 217.4073 -203129.0681 -178162.9640 218.3775 -88.6092 -53.4294 529199.6389 -0.8510 -0.9553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98040 -111.439 -148.82 -92.2168 -72.772 -66.7885 9.54132 4.65153 110.954 -98.5881 GPRESSURE: 98040 -63.6216 -84.3327 -99.2438 -122.284 -8.92585 -128.08 -45.7934 144.242 -94.6677 PRESSAVG: 98040 -65.7828 -81.1206 -167.411 13.333 -106.204 -8.19546 -99.834 98.2651 51.9086 GPRESSAVG: 98040 -66.7817 -87.9078 -171.361 12.9515 -97.6083 -20.9879 -95.7595 105.188 44.3342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98040 CPU: 296.024, 0.0106891/step Wall: 296.024, 0.0106891/step, 0.00106891 hours remaining, 208.847656 MB of memory in use. ENERGY: 98040 592.9589 1706.4597 1915.0074 83.1559 -230246.9397 22815.8265 95.0476 0.0000 24853.3548 -178185.1289 217.0505 -203038.4837 -178114.6374 218.2414 -92.2717 -55.7384 529488.5558 -40.0262 -40.0186 PRESSURE: 98080 532.321 -137.161 -171.896 -104.774 20.8622 -59.3998 -73.3715 51.7639 199.393 GPRESSURE: 98080 581.168 -124.454 -166.777 -148.938 28.3021 -110.203 -41.7489 67.1151 255.587 PRESSAVG: 98080 66.8444 -97.9675 -211.91 -50.4492 27.9703 -201.308 -110.604 -88.2156 24.6958 GPRESSAVG: 98080 70.8059 -102.615 -204.507 -40.4621 21.5614 -202.971 -113.882 -84.9034 27.3254 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98080 CPU: 296.141, 0.00292279/step Wall: 296.141, 0.0029228/step, 0.000259804 hours remaining, 208.847656 MB of memory in use. ENERGY: 98080 596.0148 1710.4867 1907.3850 90.9589 -230911.7478 23405.9668 94.0156 0.0000 24930.9093 -178176.0107 217.7278 -203106.9200 -178099.0203 217.8782 250.8589 288.3523 528524.3846 39.8368 39.8976 PRESSURE: 98120 -129.306 112.837 -179.603 148.101 -104.902 -239.874 -93.0663 -186.41 -77.3798 GPRESSURE: 98120 -146.228 121.892 -226.801 150.126 -9.74221 -217 -147.055 -170.571 -41.8074 PRESSAVG: 98120 50.6883 38.9808 -70.4663 67.7076 -52.0448 -96.2984 24.6045 -23.5459 -47.8062 GPRESSAVG: 98120 47.9389 47.3755 -68.1686 59.0846 -50.6844 -83.441 18.9516 -37.8331 -46.0373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98120 CPU: 296.258, 0.00292326/step Wall: 296.258, 0.00292326/step, 0.000227365 hours remaining, 208.847656 MB of memory in use. ENERGY: 98120 595.2541 1686.3383 1901.8700 96.2923 -230282.3036 22703.5599 96.5705 0.0000 25117.9105 -178084.5080 219.3610 -203202.4185 -178009.2481 218.9988 -103.8625 -65.9258 529057.2588 -16.3876 -16.2609 PRESSURE: 98160 248.293 75.6345 -58.6719 101.187 -66.0681 -98.043 -40.1102 -21.0638 236.992 GPRESSURE: 98160 272.885 28.7915 -138.3 157.263 -14.3425 -74.9105 -30.801 -61.2995 270.346 PRESSAVG: 98160 36.1381 26.6331 -64.5116 62.3846 -20.4238 -115.575 -19.716 -66.6813 -56.4692 GPRESSAVG: 98160 34.7765 24.9032 -67.3771 65.4926 -17.8758 -124.999 -22.9203 -65.1874 -56.4666 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98160 CPU: 296.375, 0.00292099/step Wall: 296.375, 0.00292099/step, 0.000194733 hours remaining, 208.847656 MB of memory in use. ENERGY: 98160 607.6712 1686.8502 1899.2782 101.0831 -230611.7632 23060.4802 101.3255 0.0000 25076.3141 -178078.7607 218.9977 -203155.0749 -178000.3426 219.5632 139.7389 176.2961 528401.8307 -13.5849 -13.1887 PRESSURE: 98200 -89.908 142.232 189.267 165.682 369.813 -17.7267 232.763 61.8837 -67.1849 GPRESSURE: 98200 -0.0134578 119.046 223.557 172.802 327.662 22.4305 157.743 23.9677 -3.38833 PRESSAVG: 98200 -28.7105 65.8248 48.4118 88.2802 35.3808 -137.882 79.3712 -51.0561 87.1702 GPRESSAVG: 98200 -23.4047 54.7825 50.024 95.0921 31.9243 -127.386 76.9926 -53.3033 84.159 TIMING: 98200 CPU: 296.491, 0.00291122/step Wall: 296.491, 0.00291122/step, 0.000161734 hours remaining, 208.847656 MB of memory in use. ENERGY: 98200 611.5330 1670.5218 1895.7646 104.7390 -230411.1074 22906.3324 96.0978 0.0000 25043.9516 -178082.1671 218.7151 -203126.1187 -178009.6411 219.0262 70.9065 108.0867 528065.6962 31.2801 30.8929 PRESSURE: 98240 32.3962 84.7215 102.683 74.4961 -195.65 137.995 142.431 174.637 195.534 GPRESSURE: 98240 49.1288 67.8457 153.503 88.5812 -188.48 139.955 78.9046 120.518 270.382 PRESSAVG: 98240 -13.778 70.4521 82.797 77.1018 44.5085 40.5433 133.557 91.3406 -27.1277 GPRESSAVG: 98240 -15.4065 72.4647 73.7977 80.1994 42.8384 33.2633 141.524 100.484 -23.8035 TIMING: 98240 CPU: 296.608, 0.00291146/step Wall: 296.608, 0.00291146/step, 0.000129398 hours remaining, 208.847656 MB of memory in use. ENERGY: 98240 570.6280 1676.0571 1899.5258 96.3996 -230198.6478 22787.7051 100.4542 0.0000 25029.8369 -178038.0412 218.5918 -203067.8781 -177966.4156 218.8372 10.7602 43.6770 527511.6265 1.2009 1.2095 PRESSURE: 98280 52.8568 -67.7296 -59.0986 -128.574 -128.823 -148.998 -13.5596 -176.072 -75.909 GPRESSURE: 98280 30.2208 -75.3272 1.37659 -74.4386 -67.0458 -285.797 -74.5729 -154.16 -26.3096 PRESSAVG: 98280 112.605 15.4134 13.72 -14.1124 -85.5152 -19.7898 40.5564 -3.06042 69.5197 GPRESSAVG: 98280 107.537 26.1661 23.4809 -24.8706 -77.2604 -32.1954 36.524 2.03833 65.8574 TIMING: 98280 CPU: 296.724, 0.002899/step Wall: 296.724, 0.002899/step, 9.66334e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 98280 612.6467 1693.2993 1889.2462 92.5745 -230112.1734 22667.9030 103.4868 0.0000 25027.9215 -178025.0953 218.5751 -203053.0167 -177950.4055 218.0859 -50.6251 -21.0449 528037.1035 32.2033 32.0446 PRESSURE: 98320 166.836 94.8405 -49.732 -1.26593 -114.689 230.665 61.4483 144.09 66.501 GPRESSURE: 98320 179.741 137.712 -85.2513 -50.2658 -95.4452 248.575 53.2069 109.078 127.857 PRESSAVG: 98320 9.69742 62.0323 88.2402 -30.024 -94.1366 49.0224 169.918 -20.3026 39.1684 GPRESSAVG: 98320 15.164 54.2768 83.1071 -17.1297 -102.515 58.6267 171.199 -27.9854 42.4532 TIMING: 98320 CPU: 296.842, 0.00295468/step Wall: 296.842, 0.00295468/step, 6.56595e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 98320 602.1130 1665.6317 1908.3543 82.6257 -230124.4994 22750.5760 100.0222 0.0000 25045.0001 -177970.1765 218.7242 -203015.1767 -177888.5964 218.5026 39.5492 70.7174 527319.2137 -15.0903 -14.9660 PRESSURE: 98360 -113.925 24.4847 138.989 -71.2629 -267.9 84.5773 273.692 -48.4915 95.46 GPRESSURE: 98360 -85.706 -12.5451 198.948 -21.5565 -228.927 116.447 230.077 -124.179 136.492 PRESSAVG: 98360 123.454 26.9397 -14.396 -69.7694 -114.245 69.7162 117.589 -40.1777 94.2794 GPRESSAVG: 98360 122.401 26.4058 -12.0157 -76.8075 -115.404 71.5218 111.958 -34.6175 95.9164 TIMING: 98360 CPU: 296.959, 0.00293589/step Wall: 296.959, 0.0029359/step, 3.26211e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 98360 589.2701 1716.8076 1904.7205 85.0253 -230141.5030 22704.1817 102.2787 0.0000 25102.0398 -177937.1794 219.2224 -203039.2191 -177861.3960 219.0714 -95.4549 -59.3803 527817.2935 34.4962 34.3045 PRESSURE: 98400 189.61 -91.6187 -36.8013 -112.208 54.455 -40.9944 54.0918 -67.6916 70.4363 GPRESSURE: 98400 241.281 -70.9534 -58.4204 -141.631 65.6894 9.18755 76.1824 -89.4041 118.291 PRESSAVG: 98400 -48.3304 -68.7938 -11.6836 -118.992 -98.7492 56.9363 89.3188 -47.3174 103.48 GPRESSAVG: 98400 -47.9067 -62.4201 -14.2764 -124.407 -94.7263 56.9928 93.1247 -49.2177 99.1398 TIMING: 98400 CPU: 297.077, 0.00293656/step Wall: 297.077, 0.00293656/step, 0 hours remaining, 208.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98400 585.3548 1701.4073 1914.0104 93.4824 -230107.1941 22743.0840 96.2805 0.0000 25072.8217 -177900.7530 218.9672 -202973.5747 -177820.8645 219.3270 104.8338 141.7539 527849.4811 -14.5332 -14.4977 TCL: Setting parameter langevintemp to 223 TCL: Setting parameter langevinpistontemp to 223 TCL: Running for 600 steps PRESSURE: 98400 194.415 -91.3653 -37.8341 -111.954 59.8518 -39.7886 53.0592 -66.4858 69.2785 GPRESSURE: 98400 241.919 -70.9039 -58.5059 -141.582 65.9649 9.13318 76.0972 -89.4585 118.487 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 585.3548 1701.4073 1914.0104 93.4824 -230107.1940 22743.0840 96.2805 0.0000 25072.0794 -177901.4951 218.9607 -202973.5746 -177825.4542 218.9607 107.8484 142.1238 527849.4811 107.8484 142.1238 PRESSURE: 98440 -0.814997 99.6106 -34.8357 54.8612 102.587 -41.5916 -30.6049 36.4236 247.534 GPRESSURE: 98440 23.2501 90.8231 -51.4672 63.8904 136.983 61.4255 -71.2821 25.4236 293.757 PRESSAVG: 98440 18.3737 17.3054 -2.92621 -7.31813 -119.764 -20.7356 47.475 18.853 106.842 GPRESSAVG: 98440 21.8858 15.0722 -0.545791 -4.46038 -120.865 -14.3698 44.2238 18.108 104.639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98440 CPU: 297.201, 0.00292414/step Wall: 297.201, 0.00292415/step, 0.000454867 hours remaining, 208.847656 MB of memory in use. ENERGY: 98440 579.8470 1674.8136 1886.0854 79.1205 -230194.3227 22948.4281 96.7750 0.0000 25039.7858 -177889.4673 218.6787 -202929.2531 -177812.2805 219.0902 116.4355 151.3302 528228.3017 1.8171 1.8866 PRESSURE: 98480 51.3906 -48.1076 -90.9512 -119.534 -287.558 -278.227 -76.6488 -45.0651 152.649 GPRESSURE: 98480 116.109 -10.8361 -138.171 -160.465 -240.229 -329.702 -27.5974 -18.4025 160.943 PRESSAVG: 98480 102.221 -14.6931 -41.688 -72.3781 -34.3633 -56.5926 -39.9678 101.268 50.2783 GPRESSAVG: 98480 97.5301 -16.2399 -32.3251 -62.7745 -34.8584 -53.6404 -44.4412 99.0132 54.032 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98480 CPU: 297.317, 0.00290187/step Wall: 297.317, 0.00290187/step, 0.000419159 hours remaining, 208.847656 MB of memory in use. ENERGY: 98480 617.6699 1686.4925 1887.3045 91.5705 -230267.8396 22896.7708 105.1247 0.0000 25109.8958 -177873.0109 219.2910 -202982.9067 -177792.7133 218.7948 -27.8395 12.2744 528668.7554 39.3786 38.9012 PRESSURE: 98520 49.0351 -4.85391 43.1105 -83.1282 -270.644 -103.114 24.0722 132.916 -137.995 GPRESSURE: 98520 33.2193 10.648 30.4989 -46.0761 -197.996 -147.424 33.7652 102.313 -88.8695 PRESSAVG: 98520 -66.6969 92.3544 15.2518 4.46772 -64.1885 -222.528 18.7759 32.1825 28.82 GPRESSAVG: 98520 -66.7046 94.9572 4.07768 -6.82338 -64.5715 -228.986 26.622 33.182 29.7644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98520 CPU: 297.433, 0.00290987/step Wall: 297.433, 0.00290987/step, 0.000387982 hours remaining, 208.847656 MB of memory in use. ENERGY: 98520 599.8733 1726.5828 1896.0480 90.5966 -229732.2890 22534.5388 101.7041 0.0000 24914.5956 -177868.3497 217.5854 -202782.9454 -177790.2817 218.3887 -119.8678 -84.5488 529144.0997 -34.0218 -33.8372 PRESSURE: 98560 -501.394 14.0878 165.09 -10.3864 -77.7662 -31.998 203.196 136.636 -170.561 GPRESSURE: 98560 -419.636 5.88964 175.642 34.3048 -95.2074 -98.3978 260.045 204.334 -126.004 PRESSAVG: 98560 1.34031 45.3322 37.8354 4.99193 -31.9286 -149.41 38.59 62.8917 62.5545 GPRESSAVG: 98560 2.7038 40.4035 44.3649 6.78183 -35.2941 -153.854 41.2265 67.203 64.3727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98560 CPU: 297.552, 0.00296335/step Wall: 297.552, 0.00296335/step, 0.000362188 hours remaining, 208.847656 MB of memory in use. ENERGY: 98560 613.3990 1714.0019 1908.7660 93.5729 -229800.3383 22533.7170 101.2179 0.0000 25029.2709 -177806.3927 218.5868 -202835.6637 -177733.7324 219.0687 -249.9070 -213.6158 530001.9653 10.6554 10.5941 PRESSURE: 98600 6.90328 -40.7375 100.427 3.27676 -90.1424 -17.298 86.4574 0.363354 -188.664 GPRESSURE: 98600 46.9319 -88.9697 88.8111 30.8736 -60.7136 4.13349 117.437 -63.2683 -149.954 PRESSAVG: 98600 -10.4563 37.8795 27.6302 39.6329 84.3818 43.4556 43.8786 109.9 -130.156 GPRESSAVG: 98600 -10.893 46.4128 21.9584 37.3119 90.2096 37.7006 39.0023 111.543 -137.432 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98600 CPU: 297.669, 0.00293509/step Wall: 297.669, 0.00293509/step, 0.000326121 hours remaining, 208.847656 MB of memory in use. ENERGY: 98600 607.7375 1729.3268 1897.9164 95.0911 -229955.7098 22729.6885 106.1971 0.0000 24994.6746 -177795.0778 218.2847 -202789.7523 -177720.5628 218.8659 -90.6344 -54.5784 529820.0786 -18.7434 -19.3718 PRESSURE: 98640 159.515 -251.254 -53.3442 -151.463 -19.4786 201.473 -23.0555 102.458 45.0659 GPRESSURE: 98640 205.109 -209.879 -48.9811 -141.106 -13.3529 281.015 -6.14844 61.2704 91.8976 PRESSAVG: 98640 -1.32824 -39.7816 -19.0403 37.8287 13.7251 25.6856 -32.7509 2.65318 -22.4282 GPRESSAVG: 98640 -0.483902 -36.9526 -4.59651 47.1528 11.772 40.0061 -36.4683 2.58377 -21.1166 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98640 CPU: 297.785, 0.00290727/step Wall: 297.785, 0.00290727/step, 0.000290727 hours remaining, 208.847656 MB of memory in use. ENERGY: 98640 586.5372 1788.3454 1900.3091 93.9149 -230372.3043 23004.9015 97.7827 0.0000 25081.5082 -177819.0054 219.0430 -202900.5136 -177746.1568 219.3847 61.7006 94.5511 528735.9237 -3.3438 -3.2762 PRESSURE: 98680 -141.096 38.6084 -171.231 89.9174 -295.063 122.355 -91.5116 -73.9142 -50.3694 GPRESSURE: 98680 -117.772 9.85839 -219.219 44.8147 -298.593 138.576 -102.808 -66.8062 28.4455 PRESSAVG: 98680 130.499 -71.0312 -95.1372 6.49351 -83.2333 174.268 -26.7822 10.1664 38.5846 GPRESSAVG: 98680 128.736 -70.8581 -124.318 -1.9166 -80.0687 171.387 -10.2514 9.91169 37.2243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98680 CPU: 297.902, 0.00290589/step Wall: 297.902, 0.00290589/step, 0.000258302 hours remaining, 208.847656 MB of memory in use. ENERGY: 98680 594.9349 1744.2050 1902.0041 94.5178 -229772.4795 22661.5562 92.4415 0.0000 24958.9010 -177723.9190 217.9723 -202682.8200 -177646.2570 219.1148 -162.1763 -129.3064 528972.8696 28.6167 28.6306 PRESSURE: 98720 -16.8103 -49.6789 -11.3631 -21.4705 103.574 182.328 88.5267 -11.2865 218.541 GPRESSURE: 98720 12.6283 -37.4781 10.893 -55.9941 102.764 208.246 63.2231 -15.6929 295.979 PRESSAVG: 98720 46.2941 -72.0555 -89.4027 -38.307 -62.3939 177.744 11.7948 -11.4489 -46.8452 GPRESSAVG: 98720 46.4867 -72.3501 -73.944 -40.4751 -66.0507 176.947 -0.914027 -13.9598 -43.5395 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98720 CPU: 298.017, 0.00288496/step Wall: 298.017, 0.00288496/step, 0.000224386 hours remaining, 208.847656 MB of memory in use. ENERGY: 98720 592.1066 1723.8961 1905.1597 88.2953 -230197.9156 23035.2823 104.9504 0.0000 25118.6384 -177629.5869 219.3673 -202748.2253 -177553.8913 218.8408 101.7683 137.1237 528720.4851 -20.9816 -21.0345 PRESSURE: 98760 -64.3761 9.23228 -184.311 32.8888 85.4116 160.59 -52.4268 -29.3975 4.56531 GPRESSURE: 98760 -42.9025 -6.96209 -106.912 6.25354 121.395 114.055 -61.8528 -38.8057 53.0242 PRESSAVG: 98760 -133.132 -23.4261 -33.7874 -6.17869 112.018 158.708 77.7306 -27.8138 92.7401 GPRESSAVG: 98760 -122.714 -30.2676 -37.625 3.32213 109.317 155.777 86.356 -26.7728 86.0393 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98760 CPU: 298.133, 0.00291086/step Wall: 298.133, 0.00291086/step, 0.000194057 hours remaining, 208.847656 MB of memory in use. ENERGY: 98760 602.7270 1740.6140 1902.0905 83.3303 -229985.7475 22823.3533 103.5067 0.0000 25196.8876 -177533.2381 220.0507 -202730.1258 -177457.8520 219.4889 8.5336 43.8388 528438.9278 23.8752 24.2139 PRESSURE: 98800 -193.73 -62.4242 -176.18 12.3519 118.032 9.92107 -78.2037 -70.969 175.152 GPRESSURE: 98800 -174.454 0.690811 -59.0811 -33.4405 166.924 50.0458 -173.824 -95.6375 218.122 PRESSAVG: 98800 15.6541 -76.2078 -169.02 -35.848 -27.1821 115.397 -50.9712 -19.8305 34.7906 GPRESSAVG: 98800 4.40116 -67.014 -159.638 -51.1596 -24.0918 111.307 -60.6148 -25.6268 42.8132 TIMING: 98800 CPU: 298.249, 0.00289721/step Wall: 298.249, 0.00289721/step, 0.000160956 hours remaining, 208.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98800 571.9713 1720.3707 1899.7241 91.6323 -229799.3264 22705.8273 102.6502 0.0000 25152.4743 -177554.6760 219.6628 -202707.1503 -177481.9878 220.1715 33.1511 70.1972 528840.0519 7.7542 7.7075 PRESSURE: 98840 -89.6311 47.6921 -58.6501 89.279 105.519 -19.3456 -57.9129 -42.8181 -115.904 GPRESSURE: 98840 -84.3955 36.471 -93.8848 72.8702 183.836 -82.0818 -74.4128 -13.8919 -93.9826 PRESSAVG: 98840 -111.591 -109.698 -11.8708 -37.5567 63.5258 6.76888 30.5192 -44.5115 -75.8685 GPRESSAVG: 98840 -105.169 -119.407 -17.2167 -26.2341 66.0589 12.6839 31.3119 -48.3354 -83.4195 TIMING: 98840 CPU: 298.365, 0.00290513/step Wall: 298.365, 0.00290514/step, 0.000129117 hours remaining, 208.847656 MB of memory in use. ENERGY: 98840 585.8526 1694.5041 1918.0304 93.7144 -229664.6141 22515.1573 92.7926 0.0000 25214.0119 -177550.5509 220.2002 -202764.5628 -177472.3858 219.8194 -33.3389 1.8193 529311.5861 -41.3113 -40.8432 PRESSURE: 98880 61.6602 4.7922 10.8901 6.37727 142.215 221.559 -37.8333 133.314 -174.759 GPRESSURE: 98880 74.7855 33.0642 16.4919 6.64958 150.96 209.75 -105.242 91.968 -96.3786 PRESSAVG: 98880 29.2209 17.5675 -11.775 43.1998 78.0707 59.4562 -35.7172 5.12045 21.8322 GPRESSAVG: 98880 22.2333 24.7798 -18.594 43.8941 77.1525 63.3851 -37.1361 7.76259 28.557 TIMING: 98880 CPU: 298.482, 0.00291874/step Wall: 298.482, 0.00291874/step, 9.72914e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 98880 603.2683 1694.6710 1894.3881 98.1987 -229861.9399 22774.9345 90.5203 0.0000 25184.8786 -177521.0804 219.9458 -202705.9590 -177441.9333 219.7696 9.7057 43.1222 529634.6949 43.0413 42.6476 PRESSURE: 98920 310.14 -119.419 56.5634 -158.285 134.545 71.8681 12.02 -10.5825 -47.477 GPRESSURE: 98920 363.469 -68.4049 -43.8691 -158.626 145.062 64.494 123.988 4.58073 -5.33877 PRESSAVG: 98920 34.9643 11.1883 73.1604 -18.0351 81.6544 -18.098 26.5824 -103.358 -177.772 GPRESSAVG: 98920 40.1122 9.17873 91.451 -24.2937 77.2712 -18.8417 26.3955 -98.2819 -179.384 TIMING: 98920 CPU: 298.599, 0.00291352/step Wall: 298.599, 0.00291352/step, 6.4745e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 98920 584.5401 1711.2134 1915.8937 88.4289 -229825.1134 22791.2851 92.7909 0.0000 25190.6644 -177450.2969 219.9963 -202640.9613 -177372.0040 219.2261 132.4026 167.7308 529415.7326 -20.3845 -20.6669 PRESSURE: 98960 -166.782 47.5833 -10.1321 29.1484 214.414 52.99 -4.80831 39.4564 -6.17343 GPRESSURE: 98960 -127.7 -24.0096 4.12851 19.2355 263.123 188.648 -56.9036 -18.5195 17.492 PRESSAVG: 98960 -41.7044 -23.0654 16.8735 -54.6622 168.039 102.953 -1.33675 57.4184 -146.385 GPRESSAVG: 98960 -47.4924 -26.4429 -0.36517 -41.8186 171.05 101.407 6.42062 57.9349 -143.734 TIMING: 98960 CPU: 298.715, 0.00290703/step Wall: 298.715, 0.00290703/step, 3.23003e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 98960 578.9074 1751.3540 1901.9772 90.4552 -229563.9590 22627.8789 97.9110 0.0000 25146.0801 -177369.3951 219.6070 -202515.4752 -177292.7932 219.3464 13.8196 50.9714 529957.2078 -6.6833 -6.7255 PRESSURE: 99000 -39.8201 -58.7733 47.4155 -57.0468 36.8654 46.3617 58.5795 88.5496 -421.366 GPRESSURE: 99000 37.6424 -95.9951 50.9049 -20.6856 38.0134 33.9983 159.566 51.0785 -391.529 PRESSAVG: 99000 -62.0867 15.4608 7.68895 7.03425 23.5783 143.953 4.0749 169.239 18.8001 GPRESSAVG: 99000 -65.6147 16.4548 6.67576 -10.485 27.334 137.61 7.26268 174.565 19.1202 TIMING: 99000 CPU: 298.834, 0.00296375/step Wall: 298.834, 0.00296375/step, 0 hours remaining, 208.847656 MB of memory in use. ENERGY: 99000 594.1564 1746.3305 1909.2742 98.5887 -229746.4224 22726.0127 98.0157 0.0000 25211.2635 -177362.7807 220.1762 -202574.0442 -177291.9739 220.3294 -141.4401 -105.2911 530278.7296 -6.5694 -6.3868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 224 TCL: Setting parameter langevinpistontemp to 224 TCL: Running for 600 steps PRESSURE: 99000 -40.2122 -58.1805 47.2558 -56.4539 36.7266 48.2222 58.4194 90.4099 -419.114 GPRESSURE: 99000 36.4962 -95.9401 50.6054 -20.6306 38.3089 34.2917 159.266 51.3716 -391.481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 99000 594.1564 1746.3305 1909.2742 98.5887 -229746.4222 22726.0127 98.0157 0.0000 25210.5085 -177363.5355 220.1696 -202574.0439 -177289.5551 220.1696 -140.8664 -105.5587 530278.7296 -140.8664 -105.5587 PRESSURE: 99040 -117.08 -220.569 -30.2254 -181.968 -9.70465 -17.8833 32.1725 41.7108 194.613 GPRESSURE: 99040 -80.5685 -251.478 49.1816 -112.041 7.95869 -51.7765 43.7924 160.072 248.746 PRESSAVG: 99040 -70.6406 -110.011 15.5819 -88.427 56.8294 22.77 61.7539 66.726 -1.54079 GPRESSAVG: 99040 -64.4621 -103.763 16.2101 -77.5515 50.5093 26.6149 62.4177 54.229 -1.28622 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99040 CPU: 299.059, 0.00291631/step Wall: 299.059, 0.00291631/step, 0.000453649 hours remaining, 208.847656 MB of memory in use. ENERGY: 99040 602.0470 1706.3186 1929.4250 99.7316 -229897.7781 22905.3821 101.9265 0.0000 25220.7904 -177332.1569 220.2594 -202552.9473 -177256.8471 220.2981 22.6093 58.7121 529586.5759 -5.1174 -5.0797 PRESSURE: 99080 -112.251 -87.4369 -61.4868 -33.0948 -296.348 -9.14128 -12.8192 77.8361 39.0078 GPRESSURE: 99080 -41.6053 -87.7741 -44.8741 -60.8249 -248.794 -111.579 -67.6756 90.3988 19.8992 PRESSAVG: 99080 -60.5623 -48.1297 -43.8763 5.51262 -20.6292 -66.0644 6.16695 9.06187 124.973 GPRESSAVG: 99080 -58.4735 -50.5211 -43.7013 4.91602 -22.4733 -62.2729 3.01647 21.4083 123.401 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99080 CPU: 299.175, 0.00290963/step Wall: 299.175, 0.00290963/step, 0.00042028 hours remaining, 208.847656 MB of memory in use. ENERGY: 99080 598.2387 1722.9785 1892.9277 85.7275 -229671.5067 22802.6293 104.7714 0.0000 25207.1878 -177257.0459 220.1406 -202464.2337 -177181.8477 220.4330 -123.1973 -90.1667 530430.9281 14.5937 14.1513 PRESSURE: 99120 124.798 -10.2486 -8.2139 -2.66447 -105.057 64.6814 74.7888 141.427 -40.0363 GPRESSURE: 99120 156.106 -30.3913 -67.8233 96.0104 -120.729 1.27692 82.9014 118.309 41.7544 PRESSAVG: 99120 112.063 -82.7964 -44.5393 -51.1121 -159.357 51.5923 20.4423 130.331 100.112 GPRESSAVG: 99120 111.733 -90.3053 -38.7093 -47.0628 -160.412 49.5443 12.8733 116.562 102.615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99120 CPU: 299.291, 0.00288528/step Wall: 299.291, 0.00288528/step, 0.000384705 hours remaining, 208.847656 MB of memory in use. ENERGY: 99120 597.3436 1744.9098 1888.8869 98.9595 -229837.2571 22946.5110 100.8031 0.0000 25162.6918 -177297.1514 219.7520 -202459.8432 -177220.9707 220.2637 -6.7652 25.7104 530289.1157 17.6062 17.9785 PRESSURE: 99160 -44.567 8.96747 -87.6524 -27.8885 -157.239 -152.147 -49.1416 -100.719 -331.289 GPRESSURE: 99160 -29.4317 25.0915 -164.36 -50.1045 -65.356 -257.655 -27.542 -26.4584 -332.548 PRESSAVG: 99160 192.003 -37.9185 -118.972 -56.1564 -91.0716 -96.523 -45.2388 -31.9217 -68.1429 GPRESSAVG: 99160 189.398 -31.2083 -121.973 -66.2407 -85.2831 -96.5438 -39.1373 -24.6763 -70.4503 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99160 CPU: 299.406, 0.00289224/step Wall: 299.406, 0.00289223/step, 0.000353495 hours remaining, 208.847656 MB of memory in use. ENERGY: 99160 572.0143 1722.0470 1908.3296 96.7720 -229487.9387 22488.5343 98.3960 0.0000 25307.2284 -177294.6173 221.0143 -202601.8457 -177212.7520 220.7283 -177.6984 -142.4453 530565.4184 10.9296 11.2215 PRESSURE: 99200 -107.099 -5.30053 -51.8936 -57.3011 -1.93193 -43.8292 -105.778 -42.9438 -94.965 GPRESSURE: 99200 -79.3864 41.4669 -105.985 -45.8632 39.3318 44.4142 -60.5245 -67.79 -47.1363 PRESSAVG: 99200 44.2717 27.5194 -90.4138 -24.0626 -84.9734 -52.326 -119.633 -29.4023 15.6153 GPRESSAVG: 99200 46.9327 25.2516 -86.4424 -20.7644 -84.1335 -47.1786 -117.074 -29.1386 12.1813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99200 CPU: 299.522, 0.00289437/step Wall: 299.522, 0.00289437/step, 0.000321597 hours remaining, 208.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99200 603.2462 1691.6575 1911.6933 90.3428 -229474.7161 22664.6362 99.2317 0.0000 25159.7214 -177254.1870 219.7261 -202413.9084 -177180.3820 220.6914 -67.9988 -29.0636 530357.4120 -8.3621 -8.3398 PRESSURE: 99240 -143.166 -12.3798 -33.6366 -36.503 -108.064 61.4242 -99.745 51.9759 247.285 GPRESSURE: 99240 -146.738 -25.5987 -47.141 -4.54585 -6.2949 -55.7075 -45.126 55.8622 249.627 PRESSAVG: 99240 -93.6289 26.4589 -23.157 -12.4526 -16.9746 80.04 -83.0801 65.6129 44.1506 GPRESSAVG: 99240 -94.3864 31.7912 -26.9056 -16.8189 -22.1447 68.5276 -87.6548 72.6708 50.042 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99240 CPU: 299.639, 0.00293032/step Wall: 299.639, 0.00293032/step, 0.000293032 hours remaining, 208.847656 MB of memory in use. ENERGY: 99240 597.6943 1712.8503 1912.5721 102.3806 -229866.8390 22892.6035 95.7643 0.0000 25325.1316 -177227.8423 221.1707 -202552.9739 -177149.8194 220.5246 -1.3149 32.1977 530208.5266 -22.1509 -22.1630 PRESSURE: 99280 -113.182 -3.84623 -82.9961 -49.7559 131.536 -66.8589 -87.9517 -89.8048 -382.711 GPRESSURE: 99280 -75.5266 30.5963 -102.856 -32.4543 98.0144 -13.3457 -102.086 -76.6455 -287.587 PRESSAVG: 99280 123.316 4.48537 -42.1999 -31.2401 -5.94939 -9.01785 -73.0693 -3.36465 -36.3499 GPRESSAVG: 99280 117.952 4.6127 -36.7316 -25.1632 2.07119 0.164045 -79.1311 -6.99145 -38.4155 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99280 CPU: 299.755, 0.00290326/step Wall: 299.755, 0.00290326/step, 0.000258068 hours remaining, 208.847656 MB of memory in use. ENERGY: 99280 587.6804 1707.9314 1892.4640 89.5440 -229630.3160 22686.8066 104.7006 0.0000 25368.4597 -177192.7292 221.5491 -202561.1889 -177111.9249 220.6397 -121.4524 -88.3665 530339.7294 27.0055 27.2026 PRESSURE: 99320 -420.151 -31.9805 9.30116 -34.3303 45.5816 62.2959 7.89888 -27.8367 -32.5425 GPRESSURE: 99320 -424.172 -62.9092 -54.2605 14.0521 119.102 121.54 55.3674 -45.9721 22.0298 PRESSAVG: 99320 -198.462 -0.0797886 -29.5958 -31.5526 71.0121 4.57795 -41.3963 -59.5833 -16.8066 GPRESSAVG: 99320 -188.129 -10.7954 -36.2214 -20.182 67.7441 4.32126 -32.3558 -65.5895 -22.2279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99320 CPU: 299.872, 0.00292717/step Wall: 299.872, 0.00292717/step, 0.000227669 hours remaining, 208.847656 MB of memory in use. ENERGY: 99320 597.5439 1700.4213 1897.1800 94.7201 -229455.9785 22587.8633 104.5364 0.0000 25297.9690 -177175.7445 220.9335 -202473.7135 -177101.9450 220.9180 -135.7038 -94.3468 529980.0067 -48.0855 -47.5375 PRESSURE: 99360 -44.7676 -48.2842 -61.5913 -18.4102 -72.4301 -20.4484 -63.9321 -104.76 -428.934 GPRESSURE: 99360 -24.7586 26.0138 -10.6617 -25.0016 -48.5168 48.6432 -86.2933 -129.575 -366.422 PRESSAVG: 99360 25.7343 -30.003 -1.43943 -12.761 40.7899 91.7439 -6.18521 9.33527 10.2513 GPRESSAVG: 99360 20.3439 -24.8014 -3.30691 -22.6074 44.7139 89.3562 -4.04024 13.5634 12.3928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99360 CPU: 299.989, 0.0029113/step Wall: 299.989, 0.0029113/step, 0.000194087 hours remaining, 208.847656 MB of memory in use. ENERGY: 99360 557.9543 1715.4034 1911.0207 91.3489 -228973.1674 22335.4135 98.4177 0.0000 25170.1200 -177093.4888 219.8169 -202263.6088 -177014.8825 221.0494 -182.0437 -146.5657 530518.9956 25.5918 25.8169 PRESSURE: 99400 -139.903 -194.106 84.8288 -184.224 -50.3041 -23.2593 67.7701 -120.081 -118.296 GPRESSURE: 99400 -124.676 -176.735 155.701 -230.424 -24.0097 -47.3598 57.962 -73.2937 -40.0738 PRESSAVG: 99400 37.2144 -82.2419 70.2023 -52.3491 -134.411 82.4259 71.4903 -3.39688 3.99106 GPRESSAVG: 99400 41.3288 -80.2816 73.6712 -52.3565 -144.916 79.2553 67.2102 -5.79309 9.72827 TIMING: 99400 CPU: 300.104, 0.00288667/step Wall: 300.104, 0.00288667/step, 0.00016037 hours remaining, 208.847656 MB of memory in use. ENERGY: 99400 612.8791 1678.9579 1880.7867 92.8302 -229431.0630 22675.7127 99.5494 0.0000 25301.6399 -177088.7070 220.9655 -202390.3469 -177011.6566 220.1791 -102.8344 -62.9198 529878.9497 -31.0684 -31.2862 PRESSURE: 99440 -32.4503 -33.7521 73.9362 -13.8543 -81.9831 81.1886 5.70834 -21.609 -195.221 GPRESSURE: 99440 -16.6719 -42.116 105.891 -9.32325 -36.6228 45.0587 4.64089 -10.6011 -155.144 PRESSAVG: 99440 27.6813 -128.482 127.59 -115.724 22.2704 123.524 86.622 5.03751 -35.5239 GPRESSAVG: 99440 21.5048 -125.659 130.686 -112.562 27.6607 125.996 85.3678 4.65477 -34.1432 TIMING: 99440 CPU: 300.221, 0.00291226/step Wall: 300.221, 0.00291226/step, 0.000129434 hours remaining, 208.847656 MB of memory in use. ENERGY: 99440 597.6455 1723.0577 1907.1796 86.0474 -229326.4088 22560.9209 92.2958 0.0000 25297.8756 -177061.3862 220.9326 -202359.2619 -176987.9669 221.1326 -103.2180 -69.4796 530168.8760 4.8093 5.0074 PRESSURE: 99480 -120.398 -55.5966 93.0551 -24.4431 -201.775 205.896 28.7489 170.762 -143.903 GPRESSURE: 99480 -109.247 -132.397 91.5088 -36.2283 -174.58 240.722 -39.3798 137.3 -72.9089 PRESSAVG: 99480 -100.017 -21.455 90.4008 0.152902 -111.998 146.217 13.7706 72.359 35.914 GPRESSAVG: 99480 -97.8384 -24.9764 87.6573 0.463775 -112.274 150.059 12.6959 75.3095 33.8259 TIMING: 99480 CPU: 300.338, 0.00291776/step Wall: 300.338, 0.00291776/step, 9.72586e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 99480 562.5073 1683.2905 1918.5627 89.6845 -229228.8294 22443.5925 97.1422 0.0000 25313.9734 -177120.0762 221.0732 -202434.0496 -177046.7629 220.4399 -155.3588 -118.9122 530278.9659 -58.7002 -58.7622 PRESSURE: 99520 135.329 -112.291 9.21588 -96.0249 100.043 -24.7657 -41.3921 -73.3231 278.296 GPRESSURE: 99520 196.897 -131.879 16.502 -138.43 142.488 15.1656 -104.775 -33.2564 277.329 PRESSAVG: 99520 9.93808 -165.955 50.1232 -135.128 -83.4295 67.2401 -7.07497 31.3264 172.64 GPRESSAVG: 99520 8.81189 -167.419 43.4249 -134.269 -79.4865 66.6706 -1.04277 36.2763 168.777 TIMING: 99520 CPU: 300.455, 0.00293314/step Wall: 300.455, 0.00293314/step, 6.51809e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 99520 585.2281 1726.1050 1892.3684 84.5396 -229551.3980 22913.8624 98.7033 0.0000 25211.9265 -177038.6646 220.1820 -202250.5911 -176962.5931 221.1051 171.2227 205.5712 529556.0007 33.0494 32.7008 PRESSURE: 99560 -231.446 -11.1382 -194.886 -6.03898 -104.232 49.5787 -67.4953 106.058 -172.937 GPRESSURE: 99560 -179.972 -137.333 -139.196 64.9029 -79.9047 65.7532 -97.358 59.4815 -133.554 PRESSAVG: 99560 -119.097 -44.7027 -4.21877 -34.3831 40.242 80.1864 32.2209 75.5931 62.8101 GPRESSAVG: 99560 -114.827 -47.3017 2.58182 -40.6048 36.1475 79.4484 32.7569 64.5567 63.9259 TIMING: 99560 CPU: 300.572, 0.0029169/step Wall: 300.572, 0.0029169/step, 3.241e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 99560 609.8711 1691.0544 1906.2464 80.6772 -229179.1929 22432.0196 101.1973 0.0000 25358.0789 -177000.0482 221.4584 -202358.1270 -176922.8522 220.8712 -169.5382 -131.1437 530444.9835 -5.3484 -4.9179 PRESSURE: 99600 -180.138 105.015 -114.534 95.6274 68.1296 -67.4665 93.3054 29.9842 -224.63 GPRESSURE: 99600 -147.329 159.654 3.5032 50.9511 131.985 -64.7637 53.9684 4.9847 -205.855 PRESSAVG: 99600 -114.03 55.7781 -174.656 57.4822 -0.70253 -77.6934 5.20488 11.6466 53.2479 GPRESSAVG: 99600 -118.82 55.3372 -181.613 54.3842 -0.877959 -73.7515 -0.318889 12.9999 56.7564 TIMING: 99600 CPU: 300.687, 0.00287589/step Wall: 300.687, 0.00287588/step, 0 hours remaining, 208.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99600 594.8035 1681.2777 1918.0026 91.9469 -229193.2450 22522.3883 101.5226 0.0000 25270.8492 -177012.4542 220.6966 -202283.3033 -176934.7580 220.3964 -112.2130 -73.7331 530521.5254 -20.4949 -20.9806 TCL: Setting parameter langevintemp to 225 TCL: Setting parameter langevinpistontemp to 225 TCL: Running for 600 steps PRESSURE: 99600 -181.94 103.761 -115.796 94.3741 68.6883 -68.0356 92.0429 29.4149 -226.32 GPRESSURE: 99600 -146.41 159.653 3.37598 50.9507 132.365 -64.5665 53.8411 5.18166 -206.566 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 594.8035 1681.2777 1918.0026 91.9469 -229193.2452 22522.3883 101.5226 0.0000 25270.0938 -177013.2098 220.6900 -202283.3036 -176937.9023 220.6900 -113.1904 -73.5367 530521.5254 -113.1904 -73.5367 PRESSURE: 99640 -100.518 1.70028 -246.513 -2.11876 -130.945 -36.0001 -9.12507 30.7337 -54.765 GPRESSURE: 99640 -20.2043 32.535 -208.216 -46.3877 -117.256 27.8645 34.3637 -46.7654 -33.5202 PRESSAVG: 99640 -16.0859 -97.9142 -166.756 -110.327 23.1741 19.25 67.9018 92.0113 1.34864 GPRESSAVG: 99640 -14.3055 -93.9962 -158.15 -106.176 28.5902 18.4169 68.9308 80.6116 -6.50737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99640 CPU: 300.809, 0.0028912/step Wall: 300.809, 0.0028912/step, 0.000449743 hours remaining, 208.847656 MB of memory in use. ENERGY: 99640 597.7388 1687.1447 1901.6339 90.1211 -229367.6024 22634.8018 99.6837 0.0000 25339.2087 -177017.2697 221.2936 -202356.4784 -176939.4915 221.0990 -95.4092 -56.9936 530968.8559 2.8123 2.5924 PRESSURE: 99680 -43.862 -116.368 -144.253 -114.871 -35.5618 -158.551 45.6361 -58.7394 -69.1078 GPRESSURE: 99680 0.444599 -65.3353 -72.7675 -137.689 42.7305 -111.002 -8.71031 -108.725 -83.3863 PRESSAVG: 99680 36.5234 35.3171 -156.752 41.7754 41.3362 -117.072 57.4645 -34.2779 -19.5593 GPRESSAVG: 99680 33.2824 34.7574 -163.684 40.6621 41.6464 -118.345 54.4963 -25.6246 -17.0799 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99680 CPU: 300.926, 0.00292788/step Wall: 300.926, 0.00292788/step, 0.000422916 hours remaining, 208.847656 MB of memory in use. ENERGY: 99680 591.2468 1681.6054 1928.2543 100.1134 -229451.2117 22701.4817 96.3660 0.0000 25245.7536 -177106.3906 220.4774 -202352.1442 -177031.7399 221.0114 -49.5105 -13.4037 530853.5807 19.4334 19.2830 PRESSURE: 99720 -94.1498 -159.367 -91.6109 -179.991 -98.6007 106.041 40.5065 150.038 -45.9197 GPRESSURE: 99720 -24.9994 -145.074 42.6046 -234.829 -65.7903 112.467 -41.5196 131.126 -44.4882 PRESSAVG: 99720 -4.77089 -25.7427 -90.4411 -39.581 -12.2593 -37.2402 70.0045 32.5234 -56.1702 GPRESSAVG: 99720 -4.30173 -27.1907 -83.1811 -49.9077 -12.0075 -42.1281 67.9191 32.7067 -55.1788 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99720 CPU: 301.044, 0.00295071/step Wall: 301.044, 0.00295071/step, 0.000393428 hours remaining, 208.847656 MB of memory in use. ENERGY: 99720 562.1691 1725.7665 1918.3897 101.5201 -229403.0656 22626.8652 100.8066 0.0000 25278.4844 -177089.0642 220.7633 -202367.5485 -177017.0989 220.9448 -79.5567 -45.0926 530416.7649 -24.4001 -23.8293 PRESSURE: 99760 14.6962 102.252 -16.5102 109.264 -61.0856 -10.9155 19.2012 1.18878 161.802 GPRESSURE: 99760 0.989129 59.0167 -58.334 90.5382 -21.0257 -82.851 50.0685 32.799 237.737 PRESSAVG: 99760 13.7715 -10.3037 -102.177 -24.4545 -61.0343 -9.39572 -19.1929 33.9382 70.9161 GPRESSAVG: 99760 17.3103 -3.96543 -101.262 -22.9994 -64.3857 -0.890855 -15.7597 34.0338 69.8991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99760 CPU: 301.16, 0.00289277/step Wall: 301.16, 0.00289277/step, 0.00035356 hours remaining, 208.847656 MB of memory in use. ENERGY: 99760 557.7502 1719.6292 1891.1003 95.6603 -229259.5223 22600.1715 104.3411 0.0000 25265.6160 -177025.2537 220.6509 -202290.8697 -176950.6639 220.8509 38.4709 72.5667 530267.9482 7.8844 7.6079 PRESSURE: 99800 -143.405 -27.7147 74.7647 -22.5263 -141.947 156.137 48.5975 64.64 181.862 GPRESSURE: 99800 -92.6574 -69.5496 19.2715 -3.39519 -57.9179 172.411 9.18399 -55.9865 163.616 PRESSAVG: 99800 -6.90947 -22.6453 74.6816 -13.0151 -49.7685 84.2833 75.3328 23.1193 153.347 GPRESSAVG: 99800 -7.82739 -28.8758 70.6692 -1.36352 -48.555 83.7809 70.6014 30.8347 153.801 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99800 CPU: 301.277, 0.00291993/step Wall: 301.277, 0.00291993/step, 0.000324437 hours remaining, 208.847656 MB of memory in use. ENERGY: 99800 589.8601 1706.8531 1898.5586 83.4596 -229323.9799 22667.8101 103.5853 0.0000 25260.9392 -177012.9140 220.6101 -202273.8531 -176934.9668 220.6360 -34.4964 4.3468 530036.0354 32.2230 32.4730 PRESSURE: 99840 -67.0524 52.5308 126.504 63.8102 -513.828 -39.8005 190.665 -81.0806 150.394 GPRESSURE: 99840 7.5362 -49.4601 29.1603 43.962 -445.064 52.2562 304.61 -87.8436 129.225 PRESSAVG: 99840 -108.363 -69.4372 36.7413 -58.0272 -129.006 175.994 52.5686 107.752 172.987 GPRESSAVG: 99840 -107.019 -77.6007 37.8288 -59.0379 -127.964 170.287 53.9697 102.476 169.997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99840 CPU: 301.393, 0.00291879/step Wall: 301.393, 0.00291879/step, 0.000291879 hours remaining, 208.847656 MB of memory in use. ENERGY: 99840 586.2873 1703.7317 1893.3859 83.1278 -229106.1975 22465.0186 104.5938 0.0000 25269.5211 -177000.5312 220.6850 -202270.0523 -176921.6238 220.6584 -143.4955 -102.7677 530740.3995 -21.4609 -21.6623 PRESSURE: 99880 -7.04376 -265.619 27.0645 -206.63 -48.2262 -91.6695 13.3863 -73.6293 -33.6072 GPRESSURE: 99880 61.0973 -284.001 20.5454 -214.55 -5.12167 -62.6568 40.2698 -62.514 -23.2454 PRESSAVG: 99880 47.0992 -70.7493 32.896 -41.8275 -232.647 -30.0536 60.3407 -33.9107 124.182 GPRESSAVG: 99880 47.5722 -73.3443 37.5272 -36.7541 -230.185 -26.3237 59.7812 -34.297 121.825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99880 CPU: 301.51, 0.00292519/step Wall: 301.51, 0.00292519/step, 0.000260016 hours remaining, 208.847656 MB of memory in use. ENERGY: 99880 583.5397 1720.2907 1870.1163 83.1439 -229386.9201 22655.8117 98.8548 0.0000 25382.2587 -176992.9044 221.6696 -202375.1631 -176912.5410 220.9465 -29.6257 10.9101 530510.2201 -20.4555 -20.2627 PRESSURE: 99920 -174.623 -148.22 83.8679 -63.5868 -199.701 -19.9482 59.2815 -8.5343 -99.3171 GPRESSURE: 99920 -121.958 -131.314 144.048 -51.5044 -119.13 -27.6322 105.096 -44.8148 -112.849 PRESSAVG: 99920 46.8098 -151.689 45.4192 -76.2464 -24.3681 -100.919 9.09655 -81.8978 32.5638 GPRESSAVG: 99920 43.9283 -145.855 36.8496 -89.8121 -27.7143 -107.083 15.0834 -79.4324 39.5593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99920 CPU: 301.628, 0.00294178/step Wall: 301.628, 0.00294178/step, 0.000228805 hours remaining, 208.847656 MB of memory in use. ENERGY: 99920 591.1682 1692.9722 1897.9395 97.9400 -229060.9765 22399.9870 91.0482 0.0000 25238.8694 -177051.0520 220.4173 -202289.9213 -176971.6111 220.3808 -157.8801 -117.9793 530732.0908 18.3351 18.5911 PRESSURE: 99960 124.024 -226.334 -155.994 -171.085 145.747 -69.7509 -126.245 -152.578 -95.3522 GPRESSURE: 99960 158.488 -170.546 -184.8 -159.433 189.191 -14.9833 -120.684 -130.713 -72.609 PRESSAVG: 99960 -69.5901 -201.399 -29.4296 -130.756 -29.4752 48.3059 -20.2572 11.8953 14.5609 GPRESSAVG: 99960 -67.2832 -193.537 -28.137 -123.812 -31.2727 58.6389 -24.6368 7.22418 13.3628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99960 CPU: 301.745, 0.00293855/step Wall: 301.745, 0.00293855/step, 0.000195903 hours remaining, 208.847656 MB of memory in use. ENERGY: 99960 557.6569 1730.6487 1878.0720 98.7190 -229286.1545 22656.5433 93.6582 0.0000 25201.2249 -177069.6315 220.0886 -202270.8564 -176998.0003 220.1396 58.1394 91.6902 530280.5434 -28.1682 -28.3977 PRESSURE: 100000 -2.8465 -20.3432 84.5044 -16.8396 -23.0632 -78.0166 107.28 -141.103 -103.209 GPRESSURE: 100000 67.2787 25.5705 48.7269 -35.7178 -22.8408 -100.436 134.769 -187.404 -56.8495 PRESSAVG: 100000 156.581 -160.453 7.37659 -132.265 42.7341 -66.5495 27.1173 -150.852 -90.8981 GPRESSAVG: 100000 155.377 -159.242 16.9808 -137.376 45.9669 -76.0125 21.2231 -146.405 -91.8026 TIMING: 100000 CPU: 301.864, 0.00295678/step Wall: 301.864, 0.00295678/step, 0.000164265 hours remaining, 208.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 577.7510 1697.4723 1900.8991 86.8743 -229107.7879 22473.3208 96.8642 0.0000 25260.4477 -177014.1586 220.6058 -202274.6062 -176934.6954 220.7585 -43.0397 -4.1372 530234.6542 36.1389 36.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 100040 -96.7412 14.795 60.3309 16.7884 -54.9098 83.4562 85.6046 8.77189 -103.615 GPRESSURE: 100040 -93.7537 45.1186 74.4048 -5.29532 -46.7466 -35.7742 84.7516 80.3036 -8.93176 PRESSAVG: 100040 -63.2439 43.8905 27.1036 51.1333 -8.64144 0.935443 45.3386 -64.0061 -9.79011 GPRESSAVG: 100040 -67.3483 37.1982 22.7506 54.2764 -8.55581 8.87816 56.3207 -71.4476 -5.53727 TIMING: 100040 CPU: 301.999, 0.00338327/step Wall: 301.999, 0.00338327/step, 0.000150367 hours remaining, 208.847656 MB of memory in use. ENERGY: 100040 623.0893 1699.9578 1911.6343 89.2777 -229359.4291 22710.6114 101.6055 0.0000 25227.9814 -176995.2717 220.3222 -202223.2531 -176917.1916 221.1439 -85.0886 -49.8107 529997.2468 -27.2251 -27.1471 PRESSURE: 100080 47.7361 11.1718 16.303 -20.7598 -67.19 -32.0711 93.8159 -57.855 15.4135 GPRESSURE: 100080 111.457 43.8066 -24.4097 -60.8163 -60.19 -131.756 28.014 19.5347 57.1261 PRESSAVG: 100080 -56.6879 43.8183 -30.3906 27.2925 65.4853 -16.1548 20.8183 -75.2022 59.9444 GPRESSAVG: 100080 -56.4438 45.0599 -30.9899 25.5163 66.1157 -24.4792 18.6819 -66.4856 59.539 TIMING: 100080 CPU: 302.115, 0.00290815/step Wall: 302.115, 0.00290815/step, 9.69384e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 100080 609.1195 1683.5853 1886.8831 93.1600 -229538.6638 22869.0299 94.9664 0.0000 25305.4337 -176996.4859 220.9986 -202301.9196 -176922.1517 221.5265 -1.3468 36.1310 529766.1643 22.9139 23.0703 PRESSURE: 100120 -232.87 -100.358 -67.3017 -136.507 -173.768 15.5029 -16.2759 30.7772 -258.791 GPRESSURE: 100120 -220.334 -19.0539 -47.8957 -214.265 -105.498 43.0362 -81.1182 48.5673 -233.416 PRESSAVG: 100120 60.2303 51.8031 10.8004 17.2619 -40.9513 3.58302 93.7288 5.64322 -82.7709 GPRESSAVG: 100120 63.5345 61.3541 3.77091 13.8543 -44.1923 3.1015 96.1415 3.7111 -82.7624 TIMING: 100120 CPU: 302.231, 0.00288618/step Wall: 302.231, 0.00288618/step, 6.41372e-05 hours remaining, 208.847656 MB of memory in use. ENERGY: 100120 586.3314 1715.6428 1876.8321 80.5053 -228977.3765 22394.3904 96.9859 0.0000 25278.5615 -176948.1271 220.7640 -202226.6886 -176873.2549 221.0532 -221.8098 -186.4160 531110.2009 -21.1640 -21.1401 LDB: ============= START OF LOAD BALANCING ============== 305.94 LDB: ============== END OF LOAD BALANCING =============== 305.941 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 305.942 PRESSURE: 100160 -97.8597 -29.7969 -152.067 -66.0114 -100.19 -137.473 -116.771 -79.5104 92.243 GPRESSURE: 100160 -65.8965 -16.9021 -218.96 -26.0223 -93.6327 -144.158 -37.0198 -129.485 163.473 PRESSAVG: 100160 -96.777 -7.15709 -114.654 -45.8054 73.1455 -47.3505 -80.1997 -7.8039 46.882 GPRESSAVG: 100160 -96.0847 -12.9554 -112.829 -38.1014 73.7395 -45.1087 -77.4971 -9.93072 44.5352 TIMING: 100160 CPU: 302.349, 0.00296018/step Wall: 302.349, 0.00296018/step, 3.28909e-05 hours remaining, 208.425781 MB of memory in use. ENERGY: 100160 600.5497 1691.5819 1921.9712 89.1782 -229265.9162 22553.1438 92.1609 0.0000 25391.1845 -176926.1459 221.7475 -202317.3305 -176848.4034 220.9356 -35.2688 1.3146 530030.2495 7.7501 7.3967 PRESSURE: 100200 -69.9673 -68.4567 -150.435 -68.135 255.132 8.74382 -78.0601 87.3625 -133.506 GPRESSURE: 100200 -67.5592 -67.8223 -102.879 -75.7773 316.828 32.9944 -27.6935 29.3261 -79.1722 PRESSAVG: 100200 -95.5187 -73.5074 -132.725 -82.6667 96.8338 -71.2341 -66.6981 -7.51082 -25.5471 GPRESSAVG: 100200 -97.7945 -76.2927 -122.732 -85.7495 98.4683 -68.2731 -74.68 -8.55093 -25.9543 TIMING: 100200 CPU: 302.465, 0.00289753/step Wall: 302.465, 0.00289753/step, 0 hours remaining, 208.425781 MB of memory in use. ENERGY: 100200 590.4379 1709.6585 1919.8001 94.3529 -228857.6215 22412.6230 97.2677 0.0000 25158.9999 -176874.4815 219.7198 -202033.4814 -176800.3005 220.3176 17.2197 56.6989 530119.8420 -8.0773 -8.4268 TCL: Setting parameter langevintemp to 226 TCL: Setting parameter langevinpistontemp to 226 TCL: Running for 600 steps PRESSURE: 100200 -66.7482 -71.3072 -149.32 -70.9857 256.899 7.4183 -76.9442 86.0371 -128.977 GPRESSURE: 100200 -67.223 -67.638 -102.591 -75.5932 316.154 32.985 -27.4056 29.3168 -79.6007 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 100200 590.4379 1709.6585 1919.8001 94.3529 -228857.6227 22412.6230 97.2677 0.0000 25158.2438 -176875.2387 219.7132 -202033.4825 -176800.1823 219.7132 20.3914 56.4434 530119.8420 20.3914 56.4434 LDB: ============= START OF LOAD BALANCING ============== 306.238 LDB: Largest compute 4827 load 0.028150 is 24.0% of average load 0.117506 LDB: Average compute 0.001718 is 1.5% of average load 0.117506 LDB: TIME 306.24 LOAD: AVG 0.117506 MAX 0.166858 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.426 MB LDB: TIME 306.241 LOAD: AVG 0.117506 MAX 0.166858 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: TIME 306.241 LOAD: AVG 0.117506 MAX 0.166858 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 306.243 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 306.247 PRESSURE: 100240 -340.794 -174.478 -106.967 -208.599 -150.2 -60.9694 -3.70768 3.68444 250.601 GPRESSURE: 100240 -272.421 -41.5088 -99.4523 -258.802 -120.438 -52.6322 -16.1241 59.5452 255.945 PRESSAVG: 100240 -124.537 -57.4732 -98.7846 -68.0228 -22.6219 -65.9867 -17.5557 16.6718 26.518 GPRESSAVG: 100240 -123.709 -55.6366 -103.771 -75.887 -19.5947 -64.3672 -17.0649 17.3587 22.0412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100240 CPU: 302.599, 0.00318035/step Wall: 302.599, 0.00318035/step, 0.000494721 hours remaining, 209.203125 MB of memory in use. ENERGY: 100240 594.8450 1721.9561 1905.9850 84.0633 -228793.6718 22376.8539 93.1203 0.0000 25227.1385 -176789.7097 220.3149 -202016.8482 -176716.0302 220.6463 -80.1309 -45.6380 530071.9314 -40.2138 -40.4208 PRESSURE: 100280 -64.1052 134.573 32.0503 76.1454 94.1913 -8.72174 122.899 61.2847 158.35 GPRESSURE: 100280 -46.3518 111.302 40.9846 46.7657 99.0858 -37.0076 115.936 -7.71225 241.766 PRESSAVG: 100280 -88.097 3.7477 -102.966 -44.1333 -25.2616 -77.89 9.01622 -33.2442 136.684 GPRESSAVG: 100280 -90.0137 1.55911 -107.2 -42.3113 -31.5111 -82.8296 9.82287 -32.9369 145.527 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100280 CPU: 302.715, 0.00289791/step Wall: 302.715, 0.00289791/step, 0.000418588 hours remaining, 209.406250 MB of memory in use. ENERGY: 100280 568.8302 1732.3290 1882.3337 91.8906 -229058.0664 22516.4935 94.9385 0.0000 25453.1797 -176718.0711 222.2889 -202171.2507 -176641.1409 221.5854 62.8121 98.1667 529704.3483 7.7750 8.0006 PRESSURE: 100320 145.065 -106.476 5.74015 -180.173 5.88849 62.7185 11.6534 77.1707 -62.3338 GPRESSURE: 100320 210.894 14.9454 49.0877 -192.236 18.3242 80.6078 -99.45 57.2447 -36.4253 PRESSAVG: 100320 16.0304 129.357 -71.7888 56.7831 99.3391 -116.605 -25.4767 -63.7857 -155.132 GPRESSAVG: 100320 16.865 134.9 -61.9337 51.7958 101.875 -117.809 -30.6444 -72.1436 -157.749 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100320 CPU: 302.832, 0.00292527/step Wall: 302.832, 0.00292527/step, 0.000390035 hours remaining, 209.406250 MB of memory in use. ENERGY: 100320 620.6144 1700.6208 1899.7909 89.3683 -229238.2799 22653.5497 101.7452 0.0000 25444.0831 -176728.5073 222.2095 -202172.5905 -176653.7642 222.1576 29.5398 64.2643 529642.3244 -13.2540 -13.0031 PRESSURE: 100360 105.735 76.5197 5.88269 37.8301 417.464 24.8553 -12.517 8.71512 550.399 GPRESSURE: 100360 206.761 118.139 32.5065 -25.8453 437.54 -22.5269 -27.2192 12.1291 538.534 PRESSAVG: 100360 55.5173 10.8543 -29.7299 -46.4624 -47.8845 81.0461 -45.6563 67.1728 43.2913 GPRESSAVG: 100360 55.0633 5.5338 -34.4881 -26.0645 -43.7162 75.7831 -38.4984 82.8523 39.487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100360 CPU: 302.949, 0.00293218/step Wall: 302.949, 0.00293218/step, 0.000358377 hours remaining, 209.406250 MB of memory in use. ENERGY: 100360 551.8748 1729.5859 1896.6862 108.6772 -229727.2972 23198.8071 96.9367 0.0000 25372.0937 -176772.6355 221.5808 -202144.7292 -176700.4734 222.2249 357.8659 394.2782 528842.6792 16.9747 16.9447 PRESSURE: 100400 -110.129 -41.6068 49.9233 -44.6956 -45.2134 -64.8567 33.9987 -36.1827 -87.2697 GPRESSURE: 100400 -46.7882 -68.0084 86.6869 -24.7198 -34.3007 -45.9587 17.982 -76.5122 -56.191 PRESSAVG: 100400 21.2448 -35.0732 39.1029 -57.3356 -39.6228 43.8057 17.1353 48.0935 71.8747 GPRESSAVG: 100400 22.1099 -33.0612 30.0942 -64.437 -44.1603 49.2523 17.9119 40.5935 76.3921 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100400 CPU: 303.066, 0.00292242/step Wall: 303.066, 0.00292242/step, 0.000324714 hours remaining, 209.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100400 604.4263 1701.4158 1902.4737 97.5275 -229124.3182 22632.2824 107.5120 0.0000 25349.0161 -176729.6644 221.3793 -202078.6805 -176651.3145 221.3268 -80.8707 -45.7600 529997.2846 17.8322 18.1139 PRESSURE: 100440 35.9015 8.11884 -94.2607 -4.05192 -19.1525 -60.7263 -135.541 -17.2635 -206.468 GPRESSURE: 100440 121.813 -18.6 -88.9726 -65.3121 -33.1159 -2.1998 -129.817 33.4158 -178.361 PRESSAVG: 100440 57.9734 15.1166 -77.22 8.53512 -59.2401 11.8379 -97.8772 64.4436 26.5154 GPRESSAVG: 100440 61.0745 13.6131 -70.223 12.0331 -55.8959 10.2486 -97.972 68.4385 19.409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100440 CPU: 303.183, 0.00291926/step Wall: 303.183, 0.00291926/step, 0.000291926 hours remaining, 209.406250 MB of memory in use. ENERGY: 100440 593.4241 1712.9045 1898.6608 86.9292 -229069.7406 22557.2013 100.5590 0.0000 25363.1793 -176756.8824 221.5030 -202120.0617 -176681.6328 221.8814 -63.2396 -29.8880 529716.7912 8.4162 8.1959 PRESSURE: 100480 -3.02012 -165.943 -67.6989 -192.515 -56.7955 10.4334 -54.6357 20.0544 -59.7339 GPRESSURE: 100480 52.8069 -185.884 -73.9054 -280.691 -80.9069 30.7237 -38.7232 33.0734 28.6916 PRESSAVG: 100480 -14.6903 -14.2064 -40.8306 -45.5869 -89.4854 31.0913 -62.4288 46.3677 16.1003 GPRESSAVG: 100480 -18.8726 -15.3108 -35.4314 -50.2569 -91.805 39.4965 -62.2773 42.5623 22.1049 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100480 CPU: 303.301, 0.00294084/step Wall: 303.301, 0.00294084/step, 0.000261408 hours remaining, 209.406250 MB of memory in use. ENERGY: 100480 608.3820 1677.2519 1900.1784 100.6218 -229358.4834 22723.0269 95.6164 0.0000 25554.7109 -176698.6952 223.1756 -202253.4061 -176625.4772 221.8223 -39.8499 0.1972 529628.4134 -29.3585 -29.5243 PRESSURE: 100520 1.01588 3.13261 -158.875 -6.84035 -38.6482 -104.56 -105.519 -45.7329 210.722 GPRESSURE: 100520 23.395 20.1712 -175.55 -21.8535 11.5962 -74.6133 -80.0924 -65.8287 239.645 PRESSAVG: 100520 0.483811 -72.4136 19.2201 -78.9609 -10.185 -35.2893 53.2532 -8.44366 61.5966 GPRESSAVG: 100520 0.660174 -66.0464 24.7317 -81.113 -8.61626 -35.0561 41.176 -6.62155 60.5198 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100520 CPU: 303.417, 0.00291364/step Wall: 303.417, 0.00291364/step, 0.000226617 hours remaining, 209.406250 MB of memory in use. ENERGY: 100520 597.8418 1666.7018 1902.2017 83.7913 -228958.0949 22504.7329 101.6143 0.0000 25436.2389 -176664.9722 222.1410 -202101.2111 -176590.6324 222.2871 57.6967 91.5454 529931.6691 17.2985 17.5212 PRESSURE: 100560 27.661 -99.2149 71.4399 -124.625 -90.9941 -116.75 97.8062 42.2243 153.948 GPRESSURE: 100560 60.2321 -84.0371 79.7293 -177.407 -49.6825 -158.974 123.063 44.218 192.916 PRESSAVG: 100560 -116.092 17.9433 -94.0734 1.50912 4.18574 -62.9343 -56.4901 54.3582 53.8496 GPRESSAVG: 100560 -115.078 11.0064 -94.6197 -3.4629 1.73853 -72.3357 -46.0574 59.0995 56.2916 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100560 CPU: 303.534, 0.00292873/step Wall: 303.534, 0.00292873/step, 0.000195249 hours remaining, 209.406250 MB of memory in use. ENERGY: 100560 617.1619 1656.2931 1904.2834 92.4831 -229077.7009 22634.5857 97.2478 0.0000 25435.3546 -176640.2914 222.1333 -202075.6460 -176560.6688 221.6959 30.2048 67.8220 529552.0988 -19.3522 -19.0158 PRESSURE: 100600 108.023 0.0415156 168.932 -5.52667 -191.68 56.4693 193.844 212.064 -199.269 GPRESSURE: 100600 78.6649 10.2249 235.529 36.2418 -105.217 36.9105 218.941 188.618 -164.765 PRESSAVG: 100600 93.9869 31.81 65.14 12.3251 -27.9777 -142.469 93.2255 20.1064 -77.3094 GPRESSAVG: 100600 95.0766 39.1836 53.3778 19.2142 -25.6057 -137.974 93.6427 18.8058 -80.6817 TIMING: 100600 CPU: 303.652, 0.00293302/step Wall: 303.652, 0.00293302/step, 0.000162945 hours remaining, 209.406250 MB of memory in use. ENERGY: 100600 603.8350 1681.1558 1887.5011 95.1323 -228873.2893 22445.4367 94.3068 0.0000 25498.9141 -176567.0076 222.6884 -202065.9216 -176490.0380 222.2563 -94.3086 -63.7724 530382.3703 -3.7667 -3.7370 PRESSURE: 100640 230.5 164.506 179.581 160.056 273.26 13.9297 149.015 158.358 166.703 GPRESSURE: 100640 334.861 239.849 224.562 114.243 231.579 18.148 170.866 175.668 208.7 PRESSAVG: 100640 -0.972311 106.312 117.883 100.497 15.405 -77.0392 112.658 96.9306 -95.7028 GPRESSAVG: 100640 -2.43775 101.154 121.062 96.1605 14.1023 -75.0546 114.538 95.2861 -93.4027 TIMING: 100640 CPU: 303.769, 0.00292503/step Wall: 303.769, 0.00292503/step, 0.000130001 hours remaining, 209.406250 MB of memory in use. ENERGY: 100640 578.7372 1736.7770 1910.5064 107.3595 -229194.8694 22847.5900 96.1848 0.0000 25348.1602 -176569.5542 221.3718 -201917.7145 -176494.7005 222.3146 223.4877 258.3799 530227.0029 -27.0901 -27.2461 PRESSURE: 100680 -125.419 77.3902 -21.7911 89.3459 -134.832 80.7459 -81.5178 99.699 -60.0328 GPRESSURE: 100680 -93.4438 103.853 63.2524 -1.96522 -117.335 -59.357 -123.703 120.719 1.70031 PRESSAVG: 100680 67.3622 74.2179 117.308 69.2441 103.406 96.2284 75.762 175.821 -66.646 GPRESSAVG: 100680 68.314 72.8046 119.437 80.6886 105.911 99.5557 66.0086 173.128 -69.6741 TIMING: 100680 CPU: 303.887, 0.00296059/step Wall: 303.887, 0.00296059/step, 9.86864e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 100680 615.3909 1725.7563 1892.9549 91.6762 -228937.6654 22462.7923 95.2306 0.0000 25441.8639 -176612.0002 222.1901 -202053.8641 -176533.5976 222.1774 -106.7612 -69.6929 530324.5372 34.7073 34.8504 PRESSURE: 100720 116.772 55.7735 153.134 76.7867 26.6503 86.5164 50.4667 22.2757 -128.612 GPRESSURE: 100720 189.042 9.3208 116.548 51.9178 42.4164 130.092 98.1606 35.8461 -116.885 PRESSAVG: 100720 33.1185 101.432 51.3455 127.429 -147.252 40.4085 -19.847 11.2791 2.05874 GPRESSAVG: 100720 29.5315 99.1538 43.9034 124.679 -147.893 40.1247 -9.36241 15.4128 5.73139 TIMING: 100720 CPU: 304.004, 0.00293383/step Wall: 304.004, 0.00293383/step, 6.51962e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 100720 582.3620 1681.2390 1911.5189 88.0950 -228825.6476 22409.9710 99.1333 0.0000 25499.9878 -176553.3406 222.6977 -202053.3284 -176472.9743 222.1020 4.9366 38.1910 530579.3183 -37.3582 -37.5433 PRESSURE: 100760 70.1644 162.154 -137.326 159.054 -293.832 -3.32677 -197.592 -82.3304 -305.544 GPRESSURE: 100760 51.6037 89.3452 -151.411 187.024 -249.819 -38.8321 -222.356 -60.8701 -238.236 PRESSAVG: 100760 92.6564 75.3883 91.2721 79.0313 15.3211 50.6242 1.83035 -44.4785 -1.81954 GPRESSAVG: 100760 94.7161 81.5774 88.4002 82.0907 17.3306 47.015 6.85007 -39.9319 -5.3681 TIMING: 100760 CPU: 304.121, 0.00292873/step Wall: 304.121, 0.00292872/step, 3.25414e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 100760 618.4321 1694.8135 1889.5230 89.4670 -228855.1797 22364.1315 100.5735 0.0000 25547.0717 -176551.1674 223.1089 -202098.2391 -176474.0899 222.3784 -176.4036 -145.4836 530557.4378 35.3860 35.5595 PRESSURE: 100800 11.469 -16.6553 51.5413 -30.6532 117.995 -22.5592 -9.01097 -81.5278 30.5359 GPRESSURE: 100800 86.3274 -24.5239 105.111 90.9016 127.338 50.3689 -35.1568 -94.0532 48.0247 PRESSAVG: 100800 86.4147 135.155 123.09 131.443 -89.9417 -8.96018 60.191 -61.4274 12.7251 GPRESSAVG: 100800 90.2683 131.034 128.397 123.615 -94.7983 -0.293613 51.7236 -68.1258 14.4431 TIMING: 100800 CPU: 304.238, 0.00292197/step Wall: 304.238, 0.00292198/step, 0 hours remaining, 209.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100800 588.6367 1730.1769 1913.7433 90.7780 -229117.0510 22708.3632 91.2485 0.0000 25515.3219 -176478.7826 222.8317 -201994.1044 -176407.0255 222.1887 53.3332 87.2300 529870.6256 3.0661 3.3043 TCL: Setting parameter langevintemp to 227 TCL: Setting parameter langevinpistontemp to 227 TCL: Running for 600 steps PRESSURE: 100800 15.5096 -11.3281 50.6549 -25.3257 117.165 -21.7658 -9.89763 -80.7344 31.1041 GPRESSURE: 100800 85.3542 -24.1011 105.305 91.3246 127.611 50.326 -34.963 -94.0961 47.2977 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 588.6367 1730.1769 1913.7433 90.7780 -229117.0513 22708.3632 91.2485 0.0000 25514.5641 -176479.5405 222.8250 -201994.1046 -176403.2485 222.8250 54.5930 86.7542 529870.6256 54.5930 86.7542 PRESSURE: 100840 -137.461 174.256 -4.21197 135.403 -184.376 -44.229 -32.0506 -157.254 -181.153 GPRESSURE: 100840 -100.774 196.948 28.684 117.124 -149.891 -48.2509 -94.9113 -93.1257 -155.307 PRESSAVG: 100840 29.8054 52.707 -4.40938 13.4705 -49.2704 41.7067 -59.6374 -50.3966 34.9476 GPRESSAVG: 100840 28.1027 56.3964 -6.28372 13.8451 -44.1005 29.4649 -60.539 -42.9316 31.1476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100840 CPU: 304.361, 0.0029114/step Wall: 304.361, 0.0029114/step, 0.000452884 hours remaining, 209.406250 MB of memory in use. ENERGY: 100840 606.4060 1724.6825 1891.5690 112.6627 -228638.9718 22347.9057 100.5418 0.0000 25402.0915 -176453.1127 221.8428 -201855.2042 -176379.5206 222.7865 -167.6633 -135.3239 530235.7693 5.1609 5.0500 PRESSURE: 100880 6.22025 -28.1998 -98.2204 -81.0585 -165.179 -116.972 -83.7658 -151.681 -93.8318 GPRESSURE: 100880 63.571 0.821959 -76.3462 -100.128 -198.214 -129.676 -86.2647 -64.7405 -16.4588 PRESSAVG: 100880 107.323 47.3721 -29.3293 7.12753 -29.5897 -80.5465 -24.4655 -150.874 17.1962 GPRESSAVG: 100880 101.569 44.322 -33.7699 8.56236 -32.3154 -77.5895 -20.9694 -152.686 24.5266 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100880 CPU: 304.478, 0.00292153/step Wall: 304.478, 0.00292153/step, 0.000421998 hours remaining, 209.406250 MB of memory in use. ENERGY: 100880 609.6082 1732.3083 1904.3046 88.0639 -228554.4306 22322.5067 106.6404 0.0000 25411.9647 -176379.0337 221.9290 -201790.9985 -176308.2645 222.7737 -84.2634 -50.3673 530242.7924 31.6430 31.2599 PRESSURE: 100920 70.5333 -7.09427 -117.702 -4.7316 -29.1179 38.8497 -5.45002 53.535 8.81124 GPRESSURE: 100920 110.173 43.4151 -98.6356 -51.5753 22.9879 77.9047 17.2832 76.1688 9.54046 PRESSAVG: 100920 22.9702 -45.3343 -52.2184 -70.3677 -50.2126 -9.00046 15.2084 -26.3094 -64.4139 GPRESSAVG: 100920 28.1523 -48.5827 -49.8839 -71.1069 -47.8016 -10.1523 14.4353 -27.1268 -71.7129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100920 CPU: 304.595, 0.00292752/step Wall: 304.595, 0.00292752/step, 0.000390336 hours remaining, 209.406250 MB of memory in use. ENERGY: 100920 602.6702 1720.5083 1903.7118 101.9719 -228818.9232 22517.3008 88.2082 0.0000 25553.1021 -176331.4499 223.1616 -201884.5520 -176258.7762 223.1817 16.7422 47.5670 529945.6217 -30.5521 -30.4541 PRESSURE: 100960 49.3857 -3.32763 -240.592 8.76923 5.67445 -148.772 -105.465 -92.1454 -73.3339 GPRESSURE: 100960 47.3594 -41.7411 -128.588 18.175 77.1993 -199.965 -145.766 -77.0072 -36.7231 PRESSAVG: 100960 33.6645 18.9769 -80.5608 28.8711 94.5176 -94.1633 43.9024 -46.3018 -13.7951 GPRESSAVG: 100960 29.1511 22.137 -80.3275 25.4569 94.3407 -92.5522 34.4524 -45.6992 -8.8357 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100960 CPU: 304.713, 0.00293657/step Wall: 304.713, 0.00293657/step, 0.000358914 hours remaining, 209.406250 MB of memory in use. ENERGY: 100960 599.7104 1750.1705 1891.7443 95.4559 -228739.7643 22451.3588 96.7881 0.0000 25513.1190 -176341.4174 222.8124 -201854.5363 -176265.5219 223.1085 -6.0913 29.2785 530233.6655 38.1290 38.2187 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: 101000 125.294 -5.31515 -88.4187 20.4013 149.44 -45.7259 -48.7902 66.0741 -159.986 GPRESSURE: 101000 125.574 -78.1014 -93.2687 67.786 219.791 -83.9625 -57.91 130.502 -125.393 PRESSAVG: 101000 46.288 -22.1207 -116.811 -3.10471 -19.1093 19.4674 -24.7948 88.4565 -76.9656 GPRESSAVG: 101000 52.2561 -29.9102 -120.923 4.39784 -21.5402 23.631 -20.5252 81.3721 -80.6702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101000 CPU: 304.862, 0.00373957/step Wall: 304.862, 0.00373957/step, 0.000415508 hours remaining, 209.406250 MB of memory in use. ENERGY: 101000 598.1532 1760.6470 1912.6159 96.1821 -228705.1733 22509.6952 98.8730 0.0000 25411.4990 -176317.5079 221.9249 -201729.0069 -176243.1602 222.7844 38.2492 73.3239 530506.6580 -16.5957 -16.6514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 PRESSURE: 101040 94.2056 108.039 -100.274 122.433 -6.4315 -194.912 -163.278 -31.9457 104.763 GPRESSURE: 101040 85.1226 15.3062 -133.574 212.912 41.896 -253.967 -202.496 -27.952 161.758 PRESSAVG: 101040 39.8004 -20.1634 -23.8587 6.11164 56.2591 -96.7841 -35.2596 44.8726 -76.1684 GPRESSAVG: 101040 37.7702 -20.2179 -26.1168 -1.19317 56.4753 -113.247 -30.5085 50.0483 -72.7044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101040 CPU: 304.981, 0.00296189/step Wall: 304.981, 0.00296189/step, 0.000296189 hours remaining, 209.406250 MB of memory in use. ENERGY: 101040 585.9421 1705.6311 1890.6023 97.3005 -228943.4944 22627.4805 94.8426 0.0000 25682.2295 -176259.4658 224.2893 -201941.6953 -176182.3608 223.3670 64.1792 96.2589 530414.5716 6.6304 7.1804 PRESSURE: 101080 -60.203 -176.705 13.3403 -196.814 -144.914 -172.926 -82.7055 -73.6241 -182.821 GPRESSURE: 101080 -8.20207 -268.579 -7.89807 -199.079 -120.646 -173.624 -81.4421 -77.4966 -144.828 PRESSAVG: 101080 2.78384 50.193 31.829 45.3385 -13.5834 -212.183 -61.3123 -65.132 -18.6798 GPRESSAVG: 101080 5.27142 57.8983 41.6998 44.3969 -15.7711 -202.727 -72.3924 -74.7524 -19.4003 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101080 CPU: 305.097, 0.0029086/step Wall: 305.097, 0.0029086/step, 0.000258542 hours remaining, 209.406250 MB of memory in use. ENERGY: 101080 589.2215 1771.7432 1893.3409 101.4757 -228820.3457 22517.7029 93.8905 0.0000 25618.7867 -176234.1844 223.7352 -201852.9711 -176156.9738 223.3679 -129.3127 -91.2255 530956.5332 -9.8265 -9.9667 PRESSURE: 101120 67.6521 -0.295176 251.915 -15.9311 148.941 -164.668 140.948 -161.695 9.83421 GPRESSURE: 101120 86.4885 10.4214 227.612 38.2398 126.351 -273.268 170.593 -164.718 109.162 PRESSAVG: 101120 1.25424 -1.56498 87.1063 -11.8711 70.8637 -182.405 -13.2664 -118.236 -23.8864 GPRESSAVG: 101120 1.11781 -0.209119 88.4623 -8.5522 71.1848 -189.54 -5.98335 -111.613 -26.5235 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101120 CPU: 305.213, 0.0028851/step Wall: 305.213, 0.0028851/step, 0.000224397 hours remaining, 209.406250 MB of memory in use. ENERGY: 101120 630.5649 1759.5118 1912.5975 102.4451 -229021.1107 22743.1759 96.8848 0.0000 25609.0931 -176166.8376 223.6506 -201775.9308 -176091.9052 223.5517 75.4758 107.3340 530004.4707 16.0772 15.2597 PRESSURE: 101160 64.3807 33.8823 -0.223731 5.18407 -169.622 -63.694 -34.5419 -170.426 -198.217 GPRESSURE: 101160 132.471 72.7489 48.3966 -20.9105 -150.609 -9.26996 3.12821 -275.443 -162.568 PRESSAVG: 101160 93.3743 8.1192 122.058 -16.6249 -95.2541 -75.1192 51.1509 -146.15 -88.6141 GPRESSAVG: 101160 91.6386 8.67156 116.394 -15.1664 -93.6682 -64.2116 53.251 -149.882 -87.7258 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101160 CPU: 305.328, 0.00288736/step Wall: 305.328, 0.00288736/step, 0.00019249 hours remaining, 209.406250 MB of memory in use. ENERGY: 101160 584.8486 1701.8303 1895.4048 105.8960 -228512.2868 22438.1066 94.0374 0.0000 25563.3832 -176128.7798 223.2514 -201692.1630 -176048.8686 223.6900 -101.1528 -60.2355 531170.7267 -30.1647 -29.9185 PRESSURE: 101200 114.589 37.2987 -65.3339 75.6619 88.9893 108.834 -156.768 9.22177 206.906 GPRESSURE: 101200 119.102 104.999 -40.2694 -17.9022 85.2426 94.6774 -183.995 -93.3022 317.759 PRESSAVG: 101200 101.64 -17.3196 22.3028 -8.59336 -51.0708 4.39539 -33.8759 -98.447 -37.7825 GPRESSAVG: 101200 101.009 -18.1454 19.2007 -10.1639 -54.2127 2.5997 -28.3378 -106.708 -34.9872 TIMING: 101200 CPU: 305.445, 0.00291739/step Wall: 305.445, 0.00291739/step, 0.000162077 hours remaining, 209.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 101200 633.4645 1728.1948 1924.3736 92.7205 -229118.7730 22791.6903 96.3131 0.0000 25709.9030 -176142.1132 224.5310 -201852.0162 -176068.9575 223.9582 136.8281 174.0345 530137.1908 4.2623 3.9363 PRESSURE: 101240 -185.859 28.0535 299.011 5.50144 -27.9581 59.0372 128.175 -16.9239 -86.8493 GPRESSURE: 101240 -102.969 7.92209 276.246 18.8056 -2.87115 133.008 56.371 32.917 -72.3957 PRESSAVG: 101240 20.0045 -61.4207 121.993 -48.7294 -17.5317 -83.7585 -8.96228 -175.059 -5.60114 GPRESSAVG: 101240 21.0086 -67.6113 133.27 -49.9602 -18.2421 -86.1272 -13.5673 -163.718 -6.54886 TIMING: 101240 CPU: 305.561, 0.00290803/step Wall: 305.561, 0.00290803/step, 0.000129246 hours remaining, 209.406250 MB of memory in use. ENERGY: 101240 616.3098 1739.8321 1923.3601 105.9358 -228592.9576 22447.9805 94.8292 0.0000 25563.2975 -176101.4127 223.2506 -201664.7101 -176023.9433 223.5921 -100.2222 -59.4119 529991.4379 -1.0428 -1.2608 PRESSURE: 101280 -137.6 -70.6404 96.5177 -144.368 -198.79 -213.646 64.0286 -199.998 -252.324 GPRESSURE: 101280 -138.668 -32.2177 63.2447 -182.256 -140.232 -240.476 70.4341 -102.221 -204.25 PRESSAVG: 101280 -55.842 9.37515 92.2303 -41.0608 -25.5718 -58.1848 -8.76162 -93.6419 53.9933 GPRESSAVG: 101280 -56.9879 11.8176 84.6472 -44.726 -22.9416 -53.1075 -7.62936 -96.7247 52.0142 TIMING: 101280 CPU: 305.677, 0.00289899/step Wall: 305.677, 0.00289899/step, 9.6633e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 101280 635.6898 1718.2464 1913.4995 93.5960 -228331.9222 22187.0223 87.0995 0.0000 25666.0093 -176030.7593 224.1476 -201696.7687 -175953.3883 224.1509 -196.2379 -161.0499 530112.6684 -9.1402 -9.3051 PRESSURE: 101320 -48.1829 -44.7493 -111.716 -116.021 -7.67786 -250.699 -4.1328 -208.308 326.238 GPRESSURE: 101320 16.1591 -32.4642 -49.4446 -146.667 4.89244 -261.516 -102.829 -238.321 363.43 PRESSAVG: 101320 82.8867 -55.3814 -36.0292 -129.574 -45.7975 -224.737 3.05782 -188.957 35.7909 GPRESSAVG: 101320 82.5979 -62.4181 -37.4045 -121.667 -49.7723 -231.5 -1.1568 -180.183 39.0067 TIMING: 101320 CPU: 305.793, 0.00289837/step Wall: 305.793, 0.00289837/step, 6.44082e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 101320 627.3941 1730.6465 1912.2879 90.7053 -228951.3789 22771.4121 91.8400 0.0000 25746.3240 -175980.7691 224.8491 -201727.0931 -175904.3069 224.7735 90.1257 128.1607 529647.8681 24.2934 23.9441 PRESSURE: 101360 -285.941 81.5657 -142.941 19.5735 -109.121 -18.6532 -61.535 -19.9572 -352.691 GPRESSURE: 101360 -254.287 13.92 -148.026 -41.4896 -112.322 -102.54 -11.1588 -48.7787 -280.06 PRESSAVG: 101360 -107.542 43.3894 -38.3073 -29.7712 83.9054 -67.3172 60.6534 -43.5232 99.4023 GPRESSAVG: 101360 -105.509 41.6611 -36.6842 -28.6391 86.1396 -72.0445 62.3623 -39.0615 95.5245 TIMING: 101360 CPU: 305.909, 0.00290621/step Wall: 305.909, 0.00290621/step, 3.22912e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 101360 607.8426 1749.3950 1919.4850 85.8535 -228294.3822 22185.1786 104.6509 0.0000 25717.4640 -175924.5127 224.5970 -201641.9768 -175840.0633 224.1671 -249.2512 -215.5567 530819.5913 25.2552 25.3850 PRESSURE: 101400 3.87399 -40.368 -18.4085 -67.2975 -68.3829 -10.0414 -10.6793 -47.9637 -84.4865 GPRESSURE: 101400 44.6806 -48.6345 9.47381 7.6231 -38.3859 26.2535 -104.108 -154.949 -44.5581 PRESSAVG: 101400 -4.27866 6.32878 -24.3432 -36.461 -58.3149 -74.2595 35.624 -89.3665 24.19 GPRESSAVG: 101400 -8.55824 14.969 -29.1953 -40.8922 -57.3527 -64.3495 31.5581 -93.9513 27.4792 TIMING: 101400 CPU: 306.025, 0.00290032/step Wall: 306.025, 0.00290032/step, 0 hours remaining, 209.406250 MB of memory in use. ENERGY: 101400 597.2465 1720.5676 1908.7632 92.7009 -228244.5049 22382.8057 101.1258 0.0000 25544.9248 -175896.3704 223.0902 -201441.2952 -175817.5111 223.9835 -49.6651 -12.7545 530929.1096 -12.8012 -12.8106 TCL: Setting parameter langevintemp to 228 TCL: Setting parameter langevinpistontemp to 228 TCL: Running for 600 steps PRESSURE: 101400 6.44387 -39.4139 -16.4506 -66.343 -68.5687 -13.0225 -8.72152 -50.9444 -85.6594 GPRESSURE: 101400 44.9761 -48.6348 9.55992 7.62309 -38.2447 26.1978 -104.021 -155.005 -44.1436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 101400 597.2465 1720.5676 1908.7632 92.7009 -228244.5047 22382.8057 101.1258 0.0000 25544.1549 -175897.1402 223.0835 -201441.2951 -175820.5023 223.0835 -49.2614 -12.4707 530929.1096 -49.2614 -12.4707 PRESSURE: 101440 -250.252 32.9905 123.167 33.0142 -162.274 11.3413 14.0353 -154.183 -65.5915 GPRESSURE: 101440 -201.003 115.439 167.935 0.288557 -158.89 -12.3841 -16.1564 -178.481 -9.26194 PRESSAVG: 101440 -46.8644 117.858 80.3013 111.292 -58.7707 -48.4239 18.8689 -154.39 98.3383 GPRESSAVG: 101440 -41.7643 130.22 82.2759 104.519 -58.6218 -51.5915 12.5631 -159.381 94.0498 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101440 CPU: 306.148, 0.00288625/step Wall: 306.148, 0.00288625/step, 0.000448973 hours remaining, 209.406250 MB of memory in use. ENERGY: 101440 644.2249 1728.9745 1898.7668 96.8938 -228324.1759 22381.7929 97.6056 0.0000 25572.0393 -175903.8781 223.3270 -201475.9174 -175822.7117 223.8616 -159.3725 -123.0516 531443.9967 -2.4323 -2.1121 PRESSURE: 101480 38.5768 -104.1 97.7159 -79.4307 -25.3039 395.262 -81.2367 215.809 24.7836 GPRESSURE: 101480 37.3469 -179.585 52.092 22.3964 46.5337 449.729 -2.79224 113.847 61.5081 PRESSAVG: 101480 15.3383 -32.266 100.383 -22.1459 -77.1214 209.161 -52.8029 19.2849 62.9799 GPRESSAVG: 101480 14.5686 -45.5047 98.6674 -20.262 -80.4906 207.49 -47.3942 19.5852 67.2614 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101480 CPU: 306.263, 0.00287626/step Wall: 306.263, 0.00287626/step, 0.000415459 hours remaining, 209.406250 MB of memory in use. ENERGY: 101480 582.6249 1733.2208 1892.1482 90.2370 -228378.5985 22422.8892 98.4663 0.0000 25643.6880 -175915.3241 223.9527 -201559.0121 -175838.2455 224.1178 12.6855 48.4629 531027.3375 0.3989 0.4465 PRESSURE: 101520 161.955 11.2636 373.599 60.8332 -20.2766 200.556 210.152 106.489 -41.2079 GPRESSURE: 101520 202.004 6.41991 280.876 57.9369 -35.2268 214.991 252.202 98.6498 49.2416 PRESSAVG: 101520 -14.859 -13.6953 134.483 25.1893 -42.8503 168.806 -41.7395 35.6677 134.743 GPRESSAVG: 101520 -15.1676 -4.67682 141.9 30.8939 -44.272 169.336 -40.7502 33.5477 137.883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101520 CPU: 306.378, 0.00288473/step Wall: 306.378, 0.00288473/step, 0.000384631 hours remaining, 209.406250 MB of memory in use. ENERGY: 101520 580.0429 1741.6093 1898.6409 92.3142 -228414.5141 22442.5215 96.6867 0.0000 25651.9794 -175910.7191 224.0251 -201562.6984 -175833.0628 223.8313 33.4901 72.0063 530652.2703 25.6778 26.1478 PRESSURE: 101560 36.0089 43.6462 178.1 93.1167 -151.819 49.9082 -1.37094 67.9202 -188.763 GPRESSURE: 101560 94.6095 -6.8817 48.3724 195.385 -189.677 51.1821 20.1189 80.3827 -109.279 PRESSAVG: 101560 162.785 -10.849 287.632 46.6583 -25.8598 13.479 112.277 -19.764 -157.482 GPRESSAVG: 101560 159.721 -25.7574 278.892 50.1084 -21.6784 14.4017 119.866 -19.4877 -158.726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101560 CPU: 306.493, 0.00287258/step Wall: 306.493, 0.00287258/step, 0.000351094 hours remaining, 209.406250 MB of memory in use. ENERGY: 101560 602.4944 1743.2569 1903.7468 87.6018 -228162.8571 22265.5607 101.5338 0.0000 25583.0116 -175875.6512 223.4228 -201458.6627 -175797.4668 224.0692 -101.5242 -68.1153 530712.1029 -6.8524 -6.8946 PRESSURE: 101600 86.1946 -12.1997 107.57 21.5475 -343.17 -61.0582 82.9282 50.7153 -280.616 GPRESSURE: 101600 73.3152 -20.6143 174.73 90.2668 -245.409 -124.677 69.5748 119.614 -262.927 PRESSAVG: 101600 169.112 -46.0927 182.793 -9.36632 -191.551 -65.6129 70.0687 -1.48576 56.773 GPRESSAVG: 101600 169.723 -46.6613 197.273 -11.9548 -190.811 -73.2629 62.0376 7.01712 54.9418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101600 CPU: 306.607, 0.0028532/step Wall: 306.607, 0.0028532/step, 0.000317022 hours remaining, 209.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 101600 597.1234 1737.7365 1887.4368 92.2687 -228254.9241 22223.5822 100.7991 0.0000 25744.2065 -175871.7709 224.8306 -201615.9774 -175794.6721 225.0719 -179.1970 -145.0071 531036.2933 11.4449 11.2845 PRESSURE: 101640 171.336 -26.6238 70.4745 -22.6963 -375.197 70.3512 165.735 162.109 -129.716 GPRESSURE: 101640 159.309 29.333 41.776 -90.8847 -302.24 19.7829 217.95 174.973 -92.164 PRESSAVG: 101640 111.417 -5.86461 -7.54945 9.58907 -58.9089 -40.0144 44.5906 68.5682 21.4645 GPRESSAVG: 101640 110.913 7.0414 -19.6808 6.94405 -58.2449 -43.1374 51.0738 59.8417 22.686 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101640 CPU: 306.723, 0.00289299/step Wall: 306.723, 0.00289299/step, 0.000289299 hours remaining, 209.406250 MB of memory in use. ENERGY: 101640 600.2421 1771.3691 1913.8126 89.8209 -228464.5809 22385.1930 103.8802 0.0000 25767.4020 -175832.8610 225.0331 -201600.2629 -175750.8667 224.3812 -111.1926 -78.3649 530259.6492 24.6576 25.1181 PRESSURE: 101680 -252.981 -42.6452 66.265 -32.6483 -79.093 -212.685 148.334 -245.772 -183.58 GPRESSURE: 101680 -243.47 -33.5473 134.648 -86.9599 -23.2877 -215.548 139.613 -297.309 -137.466 PRESSAVG: 101680 21.6188 -88.0084 -1.24652 -83.8632 -24.5537 -92.9213 86.5642 -71.2975 -7.77391 GPRESSAVG: 101680 32.2041 -96.7925 7.42885 -78.3045 -28.9592 -79.4084 83.3908 -71.3256 -14.3525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101680 CPU: 306.839, 0.00290548/step Wall: 306.839, 0.00290548/step, 0.000258265 hours remaining, 209.406250 MB of memory in use. ENERGY: 101680 622.0618 1729.7799 1886.3250 87.6076 -228034.5205 22190.3891 118.2196 0.0000 25512.4330 -175887.7045 222.8064 -201400.1375 -175812.6825 224.2835 -171.8847 -134.7412 530880.8589 -3.5696 -3.7025 PRESSURE: 101720 192.675 -92.8795 -70.8087 -49.6276 -8.09675 -18.2632 -7.84652 -110.221 -129.379 GPRESSURE: 101720 222.645 -48.4857 23.6078 -76.2321 36.4628 -8.25096 20.965 -168.468 -100.462 PRESSAVG: 101720 7.48757 -77.9671 9.53566 -42.2512 -85.0882 -102.046 84.8936 -160.554 -95.4658 GPRESSAVG: 101720 5.04511 -73.9504 18.2048 -37.0533 -82.0155 -105.437 80.5825 -157.654 -94.8993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101720 CPU: 306.955, 0.00290664/step Wall: 306.955, 0.00290664/step, 0.000226072 hours remaining, 209.406250 MB of memory in use. ENERGY: 101720 601.1912 1767.3269 1918.4291 91.6176 -228372.6836 22376.7804 101.5969 0.0000 25647.1024 -175868.6390 223.9825 -201515.7414 -175794.5180 223.9787 18.3996 52.8819 529854.4795 -57.6888 -57.2899 PRESSURE: 101760 -160.469 -81.824 115.74 -37.7866 -212.241 6.77519 105.625 -164.508 -32.1666 GPRESSURE: 101760 -116.543 -85.7384 106.57 -36.729 -174.015 74.8961 137.773 -250.124 5.04928 PRESSAVG: 101760 72.7795 -84.4422 55.5053 -34.6129 3.88168 74.9781 92.5412 -54.5393 6.39708 GPRESSAVG: 101760 68.9746 -85.4579 46.2353 -45.6234 1.64649 79.9053 91.6577 -52.8298 14.667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101760 CPU: 307.073, 0.00293351/step Wall: 307.073, 0.00293351/step, 0.000195567 hours remaining, 209.406250 MB of memory in use. ENERGY: 101760 612.4254 1742.1690 1928.1674 103.6156 -228425.7652 22376.1374 109.6916 0.0000 25686.3050 -175867.2537 224.3249 -201553.5588 -175794.3253 224.2071 -134.9589 -95.1696 529809.4617 27.6861 28.4294 PRESSURE: 101800 -159.795 -180.345 218.251 -189.287 -103.385 16.2531 59.2534 -128.404 -121.956 GPRESSURE: 101800 -143.922 -112.571 311.749 -182.915 -36.5251 47.583 47.2775 -125.61 -103.626 PRESSAVG: 101800 29.7752 -70.1005 216.652 -47.2052 17.383 25.5946 120.537 -146.682 -72.2508 GPRESSAVG: 101800 29.9625 -71.3643 213.567 -36.0467 15.3596 24.1379 128.686 -144.675 -72.0901 TIMING: 101800 CPU: 307.187, 0.00286667/step Wall: 307.187, 0.00286667/step, 0.00015926 hours remaining, 209.406250 MB of memory in use. ENERGY: 101800 579.9714 1717.9454 1904.7063 95.3462 -228182.3485 22274.6394 104.4599 0.0000 25617.1928 -175888.0871 223.7213 -201505.2799 -175808.0366 224.6514 -128.3788 -94.6909 531263.5318 -8.3642 -8.9227 PRESSURE: 101840 -16.6973 20.2311 222.916 0.023071 119.469 -129.303 82.0426 -115.821 233.154 GPRESSURE: 101840 -2.6351 28.7323 243.533 4.6203 140.472 -61.6102 124.371 -183.168 297.592 PRESSAVG: 101840 -12.6656 -105.885 240.392 -130.313 4.65308 -29.6506 93.6392 -99.5803 -18.5421 GPRESSAVG: 101840 -13.1255 -98.3566 240.086 -142.632 10.3082 -27.3523 92.6525 -99.7124 -25.8126 TIMING: 101840 CPU: 307.303, 0.00289937/step Wall: 307.303, 0.00289937/step, 0.000128861 hours remaining, 209.406250 MB of memory in use. ENERGY: 101840 610.7981 1712.5141 1918.1527 92.1840 -228762.7062 22701.1594 101.0445 0.0000 25749.9303 -175876.9232 224.8805 -201626.8534 -175795.1639 224.3526 111.9753 145.1429 530096.6247 -8.8515 -9.5433 PRESSURE: 101880 -159.627 22.1668 224.468 -6.15649 -192.102 -59.0716 96.9644 70.689 -101.793 GPRESSURE: 101880 -110.147 -14.576 200.981 75.5956 -167.07 -29.4958 113.746 72.8861 -65.0546 PRESSAVG: 101880 -79.5364 123.902 186.815 105.355 -3.82611 -119.517 45.8228 -36.6641 68.3366 GPRESSAVG: 101880 -77.0921 119.854 183.558 112.215 -5.17146 -124.345 46.314 -41.1579 68.9138 TIMING: 101880 CPU: 307.418, 0.00286526/step Wall: 307.418, 0.00286526/step, 9.55086e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 101880 588.8713 1713.1944 1915.3919 100.7839 -228369.5882 22375.0972 98.1504 0.0000 25728.5591 -175849.5400 224.6939 -201578.0991 -175770.8450 224.6476 -151.1739 -114.0906 531006.4998 -5.0086 -4.4499 PRESSURE: 101920 -105.58 -80.0261 -17.1111 -113.092 -124.585 -364.753 -28.7317 -127.242 27.5067 GPRESSURE: 101920 -69.5585 -104.827 -78.7109 -38.7921 -105.939 -434.278 -13.8619 -130.897 82.4843 PRESSAVG: 101920 -130.148 1.65104 67.7638 -32.3839 -15.7099 -197.127 -1.25499 4.92464 191.418 GPRESSAVG: 101920 -131.32 3.32975 83.5518 -30.3468 -16.5664 -197.509 -11.8726 4.13994 191.668 TIMING: 101920 CPU: 307.533, 0.00287529/step Wall: 307.533, 0.00287529/step, 6.38954e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 101920 609.9482 1711.6668 1897.7449 99.1226 -228254.2395 22387.5299 94.5976 0.0000 25628.1897 -175825.4398 223.8174 -201453.6295 -175747.0907 224.6603 -67.5530 -31.0045 531121.4646 15.1865 14.5941 PRESSURE: 101960 -248.87 -18.843 -83.1454 -31.8288 -27.6773 -50.4291 -37.4006 82.1143 293.517 GPRESSURE: 101960 -207.467 6.23944 -48.0073 -3.97973 9.98043 19.8557 -25.1157 106.814 320.369 PRESSAVG: 101960 -42.9147 -101.462 12.4031 -130.785 -14.8175 -130.408 31.9154 64.6705 -4.98626 GPRESSAVG: 101960 -43.1268 -109.425 1.62155 -130.547 -17.9611 -129.838 35.7226 75.7872 -3.13288 TIMING: 101960 CPU: 307.649, 0.0029115/step Wall: 307.649, 0.0029115/step, 3.235e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 101960 599.3482 1728.5525 1907.0209 91.6817 -228289.6891 22495.9382 96.9931 0.0000 25577.9247 -175792.2298 223.3784 -201370.1545 -175715.6523 223.8463 5.6563 40.9607 530815.6180 -20.9062 -21.4069 PRESSURE: 102000 5.52334 48.076 -113.954 -23.6133 -72.9062 108.297 -112.079 104.488 292.94 GPRESSURE: 102000 56.7106 67.2144 -45.7917 16.6392 -25.2016 126.191 -47.61 59.6168 289.218 PRESSAVG: 102000 96.7351 -23.9847 -57.843 -60.0135 -119.164 -26.8909 -24.5879 32.2689 97.4801 GPRESSAVG: 102000 95.3252 -17.7153 -57.268 -59.2686 -113.087 -34.8162 -20.3262 27.7571 91.5334 TIMING: 102000 CPU: 307.767, 0.00294392/step Wall: 307.767, 0.00294392/step, 0 hours remaining, 209.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102000 595.7930 1747.0264 1902.5591 101.7925 -228657.5960 22679.2522 103.0087 0.0000 25735.5996 -175792.5645 224.7554 -201528.1640 -175718.4083 224.5215 75.1856 106.9090 531502.7174 25.0170 24.5905 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 6.69182 46.2431 -112.349 -25.4463 -75.3145 111.236 -110.474 107.427 286.602 GPRESSURE: 102000 56.6629 66.9864 -45.0265 16.4111 -24.9516 126.139 -46.8447 59.564 288.391 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 595.7930 1747.0264 1902.5591 101.7925 -228657.5958 22679.2522 103.0087 0.0000 25734.8280 -175793.3360 224.7487 -201528.1639 -175717.3125 224.7487 72.6597 106.7009 531502.7174 72.6597 106.7009 PRESSURE: 102040 -71.5601 -141.177 110.355 -192.819 -329.17 198.383 73.3296 59.8829 -18.4073 GPRESSURE: 102040 -87.0828 -131.168 80.4118 -138.062 -248.722 181.863 81.0466 68.3511 32.6333 PRESSAVG: 102040 29.3088 -32.3449 68.5028 -93.3379 -186.022 124.625 40.8235 33.2711 117.171 GPRESSAVG: 102040 24.4062 -37.7302 59.8201 -86.5533 -186.879 130.922 46.1767 24.8198 122.715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102040 CPU: 307.933, 0.00287427/step Wall: 307.933, 0.00287427/step, 0.000447109 hours remaining, 209.406250 MB of memory in use. ENERGY: 102040 636.3792 1677.8712 1910.6680 95.9800 -228380.2775 22433.6049 100.7508 0.0000 25715.9731 -175809.0502 224.5840 -201525.0233 -175728.9232 224.4190 -139.7123 -101.0570 531923.4659 -13.1808 -13.2524 PRESSURE: 102080 188.237 146.228 -11.0632 97.1605 69.0298 -27.7257 -46.6312 -177.764 172.123 GPRESSURE: 102080 206.218 178.671 7.55509 44.106 115.472 118.579 43.9332 -241.821 206.897 PRESSAVG: 102080 51.1565 90.9053 115.545 42.3709 13.3701 62.4757 81.2904 -95.523 5.00604 GPRESSAVG: 102080 54.8687 99.4266 125.766 26.5432 10.9602 63.6205 83.1671 -95.7907 2.69856 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102080 CPU: 308.049, 0.00288955/step Wall: 308.049, 0.00288955/step, 0.000417379 hours remaining, 209.406250 MB of memory in use. ENERGY: 102080 609.4556 1712.1831 1938.4868 94.8959 -228575.6450 22741.2342 89.9413 0.0000 25701.8607 -175687.5874 224.4607 -201389.4482 -175614.9196 224.9493 143.1299 176.1956 530757.1452 23.1776 22.8425 PRESSURE: 102120 166.385 22.7467 90.5684 68.3907 -238.858 -20.0824 39.9087 -97.717 -134.223 GPRESSURE: 102120 148.694 38.1789 104.645 131.675 -195.524 -43.5802 64.2967 -86.8087 -59.975 PRESSAVG: 102120 -83.2268 17.6312 93.9585 14.9524 -14.3137 -10.1675 57.1449 -114.126 122.605 GPRESSAVG: 102120 -81.5024 18.1828 90.3882 24.5738 -16.6075 -13.7404 55.7787 -105.807 123.053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102120 CPU: 308.164, 0.00289454/step Wall: 308.164, 0.00289454/step, 0.000385938 hours remaining, 209.406250 MB of memory in use. ENERGY: 102120 622.6253 1681.9716 1913.5837 84.8735 -228306.1143 22335.9634 97.8932 0.0000 25893.4957 -175675.7079 226.1343 -201569.2036 -175595.0450 225.7838 -68.8987 -35.6016 531669.8512 8.3547 8.3145 PRESSURE: 102160 210.345 -26.5118 3.79818 1.04863 -19.1021 -196.562 -89.078 -230.573 -49.2093 GPRESSURE: 102160 266.512 -63.3317 106.35 1.66654 24.3547 -208.684 -184.903 -271.65 -25.2685 PRESSAVG: 102160 159.716 86.1202 -49.58 134.805 -81.0988 -74.401 -129.242 -132.161 -52.0461 GPRESSAVG: 102160 160.184 78.9056 -48.6675 134.122 -78.7466 -68.3756 -135.914 -136.989 -53.9428 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102160 CPU: 308.281, 0.00292509/step Wall: 308.281, 0.00292509/step, 0.000357511 hours remaining, 209.406250 MB of memory in use. ENERGY: 102160 599.1484 1706.2967 1907.2190 90.5533 -228307.1424 22474.4737 100.1023 0.0000 25779.7113 -175649.6378 225.1406 -201429.3491 -175571.1503 225.3729 47.3445 88.5328 530903.6849 8.8570 9.1650 PRESSURE: 102200 182.231 -155.732 269.599 -171.709 -97.1422 -190.389 146.551 -172.883 -88.051 GPRESSURE: 102200 160.684 -118.001 295.738 -107.814 -27.3577 -142.987 140.057 -251.582 -39.9624 PRESSAVG: 102200 1.2701 32.2898 184.201 30.3301 -44.055 -133.442 78.1354 -133.754 56.9639 GPRESSAVG: 102200 -0.972328 30.766 181.563 31.2442 -43.6104 -131.93 74.2764 -134.101 59.0138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102200 CPU: 308.396, 0.00286166/step Wall: 308.396, 0.00286166/step, 0.000317963 hours remaining, 209.406250 MB of memory in use. ENERGY: 102200 609.0649 1765.7991 1924.5863 92.5239 -228270.1441 22404.7219 98.1542 0.0000 25692.2849 -175683.0090 224.3771 -201375.2939 -175611.5884 224.5511 -0.9876 31.1213 530950.3907 4.7263 4.8104 PRESSURE: 102240 289.757 14.7092 9.94119 -33.2658 146.477 -11.1719 -57.8283 -54.9589 62.3145 GPRESSURE: 102240 324.65 1.93706 -31.4064 -19.3471 176.991 3.29256 -56.0702 -24.0154 109.582 PRESSAVG: 102240 122.186 -19.4268 156.039 -50.8191 75.6192 -54.3693 47.5565 -68.6661 -180.427 GPRESSAVG: 102240 120.489 -23.3628 151.512 -44.906 75.2553 -63.1218 45.0314 -66.0459 -177.664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102240 CPU: 308.512, 0.00289689/step Wall: 308.512, 0.00289689/step, 0.000289689 hours remaining, 209.406250 MB of memory in use. ENERGY: 102240 603.0493 1648.3716 1903.1388 98.0032 -228393.2760 22624.4944 96.8812 0.0000 25761.3679 -175657.9696 224.9804 -201419.3376 -175582.1364 224.2730 166.1828 203.7408 529765.8132 5.7928 6.0266 PRESSURE: 102280 200.038 146.065 -202.868 94.9403 -46.9455 63.5362 -150.512 -9.674 38.3118 GPRESSURE: 102280 204.91 178.248 -286.797 136.311 7.66278 120.289 -80.4051 26.5937 78.3311 PRESSAVG: 102280 85.8512 18.6071 -44.1552 -37.8443 -46.231 -62.1091 -24.3559 -120.802 69.1256 GPRESSAVG: 102280 88.8012 29.3997 -40.5953 -53.7792 -44.0971 -53.9299 -17.9296 -128.441 64.0735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102280 CPU: 308.627, 0.00287297/step Wall: 308.627, 0.00287297/step, 0.000255375 hours remaining, 209.406250 MB of memory in use. ENERGY: 102280 629.6939 1699.9038 1916.4591 82.0787 -228173.7450 22415.5251 101.5895 0.0000 25763.0782 -175565.4168 224.9954 -201328.4950 -175489.5732 225.1632 63.8016 96.9679 530434.8151 36.2486 36.2592 PRESSURE: 102320 44.0571 -32.9697 -28.4876 -28.8469 -55.7174 156.32 79.2393 -16.6552 -91.3457 GPRESSURE: 102320 80.124 -32.4328 -71.2498 4.75003 -30.0366 151.843 72.025 56.8865 -50.2745 PRESSAVG: 102320 142.053 84.4016 -239.508 60.3755 -74.6672 117.829 -159.892 -9.8257 -10.9655 GPRESSAVG: 102320 142.024 88.0328 -244.962 70.6113 -74.4562 110.453 -157.508 -3.60145 -11.454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102320 CPU: 308.743, 0.00291399/step Wall: 308.743, 0.00291399/step, 0.000226644 hours remaining, 209.406250 MB of memory in use. ENERGY: 102320 613.6206 1720.9315 1895.4272 87.2339 -228316.6698 22469.1710 98.1876 0.0000 25881.5223 -175550.5757 226.0298 -201432.0980 -175479.7314 225.1053 -34.3353 -0.0624 530533.1453 18.8068 18.7047 PRESSURE: 102360 135.919 -2.45546 -134.951 61.2657 -227.032 55.4157 -160.559 -65.843 -238.46 GPRESSURE: 102360 198.205 -88.4828 2.21172 141.294 -226.377 14.8963 -134.658 -41.218 -185.499 PRESSAVG: 102360 133.703 -25.3083 -96.2209 9.76216 -199.635 124.173 -46.6067 -35.1193 82.8699 GPRESSAVG: 102360 129.927 -29.7668 -90.2225 7.24886 -196.325 123.994 -52.0644 -26.1381 84.4444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102360 CPU: 308.86, 0.0029139/step Wall: 308.86, 0.0029139/step, 0.00019426 hours remaining, 209.406250 MB of memory in use. ENERGY: 102360 607.3334 1698.1389 1913.5158 91.3955 -228278.1790 22445.4787 95.6560 0.0000 25855.4689 -175571.1918 225.8022 -201426.6607 -175498.9427 224.9596 -109.8577 -71.2237 531323.8924 5.6461 6.0154 PRESSURE: 102400 -281.292 -230.899 24.8119 -173.948 -302.143 48.4282 -17.3743 11.5712 301.635 GPRESSURE: 102400 -211.402 -246.966 74.5439 -92.8708 -266.007 38.1064 -54.4984 55.0095 309.007 PRESSAVG: 102400 129.238 -90.8452 63.5877 -28.0717 -143.66 95.589 11.1715 16.7914 3.19686 GPRESSAVG: 102400 130.489 -90.1759 74.2922 -25.0176 -147.414 90.4791 9.04417 6.80504 3.7026 TIMING: 102400 CPU: 308.977, 0.00294093/step Wall: 308.977, 0.00294093/step, 0.000163385 hours remaining, 209.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102400 601.4003 1709.1878 1906.3605 86.7650 -228191.7025 22398.1463 103.0477 0.0000 25837.3971 -175549.3977 225.6444 -201386.7948 -175466.5453 225.3165 -93.9333 -56.1336 530943.1836 -3.7416 -4.4074 PRESSURE: 102440 -104.992 10.1943 45.1774 66.4184 -359.085 -88.0107 1.2527 -76.589 72.7839 GPRESSURE: 102440 -59.1761 -26.9566 68.9003 68.6571 -296.165 -60.3129 17.267 -95.713 76.7228 PRESSAVG: 102440 -133.347 -34.6297 54.9996 27.6255 -129.003 41.4858 10.3458 32.8452 208.098 GPRESSAVG: 102440 -134.59 -44.256 43.5552 28.1218 -130.406 49.717 14.9854 28.037 211.838 TIMING: 102440 CPU: 309.093, 0.0028922/step Wall: 309.093, 0.0028922/step, 0.000128542 hours remaining, 209.406250 MB of memory in use. ENERGY: 102440 600.4244 1708.5596 1925.3539 86.0444 -227776.1290 22108.6040 101.4584 0.0000 25756.1951 -175489.4892 224.9353 -201245.6843 -175412.7443 224.8938 -130.4311 -92.8728 531509.5587 -18.0839 -17.7194 PRESSURE: 102480 -36.4833 -68.7778 209.791 -18.0122 11.3916 -64.355 208.075 -1.47807 -61.292 GPRESSURE: 102480 -58.8169 -59.3797 193.864 18.4188 78.7491 -74.6393 225.986 7.37577 -5.41963 PRESSAVG: 102480 -118.505 -3.49976 55.3993 45.0548 -63.2276 -54.8699 45.5935 -22.8511 212.941 GPRESSAVG: 102480 -119.393 6.66533 57.283 35.2859 -59.7454 -58.9687 41.8912 -6.36681 209.409 TIMING: 102480 CPU: 309.209, 0.00290465/step Wall: 309.209, 0.00290465/step, 9.68215e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 102480 616.1634 1726.9770 1935.9456 95.3718 -227983.9564 22211.9848 103.2937 0.0000 25867.8897 -175426.3302 225.9107 -201294.2199 -175354.8621 225.5008 -28.7946 4.8375 531205.1292 10.4028 10.0901 PRESSURE: 102520 -201.141 67.0757 -0.651717 84.7045 -180.905 -145.649 17.5803 5.61573 25.5431 GPRESSURE: 102520 -140.639 12.4561 7.84249 94.0134 -146.247 -129.915 29.3281 64.1971 45.666 PRESSAVG: 102520 -15.3379 19.3531 48.1909 55.8357 -93.6341 -63.0136 59.068 45.6413 69.7898 GPRESSAVG: 102520 -14.4995 13.3054 45.1203 58.3125 -94.7408 -58.1232 62.7683 38.2305 70.2744 TIMING: 102520 CPU: 309.325, 0.00290224/step Wall: 309.325, 0.00290224/step, 6.44942e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 102520 632.0759 1743.5623 1914.4084 84.9027 -228003.4033 22215.5820 101.0782 0.0000 25926.6275 -175385.1665 226.4237 -201311.7939 -175305.5018 226.2205 -118.8342 -80.4068 530826.2713 -13.0607 -12.9886 PRESSURE: 102560 -2.97633 74.5781 -27.4072 81.5821 107.452 -20.2626 -41.2915 228.508 340.118 GPRESSURE: 102560 21.2265 24.8618 12.7089 116.416 163.655 48.7236 -74.2379 231.91 371.607 PRESSAVG: 102560 -35.1885 39.9422 34.985 53.5198 -69.1108 13.5657 46.1439 210.775 90.3071 GPRESSAVG: 102560 -34.6079 41.613 33.6769 56.6294 -77.0348 7.80378 43.0951 214.053 95.5543 TIMING: 102560 CPU: 309.441, 0.00289701/step Wall: 309.441, 0.00289701/step, 3.2189e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 102560 581.9266 1758.0764 1908.0161 106.3815 -228071.4789 22361.9511 95.4946 0.0000 25888.3790 -175371.2536 226.0897 -201259.6326 -175291.1203 225.8944 148.1979 185.4962 529984.3362 -4.6641 -5.3628 PRESSURE: 102600 78.9917 116.232 87.1572 134.391 150.329 -289.546 -50.9922 -27.8897 153.18 GPRESSURE: 102600 143.044 96.8495 163.319 196.855 179.903 -280.903 -104.125 3.84893 166.78 PRESSAVG: 102600 -22.0505 42.1114 28.0426 45.4531 58.3036 -236.214 -41.93 29.616 71.5823 GPRESSAVG: 102600 -21.4111 48.5389 27.8644 47.8314 63.5527 -232.222 -37.624 25.0644 65.6297 TIMING: 102600 CPU: 309.557, 0.00289436/step Wall: 309.557, 0.00289436/step, 0 hours remaining, 209.406250 MB of memory in use. ENERGY: 102600 605.2612 1737.3962 1921.7890 99.7983 -228198.6351 22434.6644 95.8698 0.0000 25978.6817 -175325.1745 226.8783 -201303.8562 -175244.6932 226.0053 127.5001 163.2427 530637.3843 35.9451 35.9238 TCL: Setting parameter langevintemp to 230 TCL: Setting parameter langevinpistontemp to 230 TCL: Running for 600 steps PRESSURE: 102600 75.7737 116.564 86.9455 134.722 146.442 -292.987 -51.2037 -31.3304 144.65 GPRESSURE: 102600 144.062 96.0931 163.145 196.099 178.996 -280.82 -104.299 3.93104 167.171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 102600 605.2612 1737.3962 1921.7890 99.7983 -228198.6350 22434.6644 95.8698 0.0000 25977.9061 -175325.9500 226.8715 -201303.8562 -175248.5098 226.8715 122.2886 163.4097 530637.3843 122.2886 163.4097 PRESSURE: 102640 124.708 -32.3001 141.873 26.3465 -80.7786 -109.918 -62.0942 17.4427 -29.4189 GPRESSURE: 102640 120.484 -132.499 111.867 119.882 18.4988 -79.8406 23.7273 3.938 -12.1298 PRESSAVG: 102640 36.3056 -29.5649 186.036 14.4954 -96.5031 -134.793 13.081 60.0933 55.6161 GPRESSAVG: 102640 33.144 -44.0294 192.542 22.3164 -92.7429 -133.783 10.8326 64.8514 54.9572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102640 CPU: 309.681, 0.00291955/step Wall: 309.681, 0.00291955/step, 0.000454152 hours remaining, 209.406250 MB of memory in use. ENERGY: 102640 619.9689 1725.7136 1894.8340 97.0707 -228124.0620 22575.2621 99.1559 0.0000 25888.6130 -175223.4437 226.0917 -201112.0567 -175147.5036 226.5835 4.8369 42.2843 531074.2294 -1.5272 -1.5472 PRESSURE: 102680 200.588 -292.977 -30.8238 -192.853 -134.111 39.4117 -208.053 20.1075 -243.105 GPRESSURE: 102680 173.362 -278.74 21.0825 -173.019 -67.7695 36.7194 -144.019 -19.3457 -175.342 PRESSAVG: 102680 -21.7176 -166.265 227.009 -80.9232 43.502 -104.718 26.31 -69.713 -13.3434 GPRESSAVG: 102680 -20.8471 -168.993 229.877 -83.2907 40.8392 -101.857 19.4777 -82.1819 -12.4257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102680 CPU: 309.796, 0.00288201/step Wall: 309.796, 0.00288201/step, 0.000416291 hours remaining, 209.406250 MB of memory in use. ENERGY: 102680 570.0151 1695.0588 1910.5866 102.3073 -227828.3154 22273.0802 102.7714 0.0000 26003.9408 -175170.5552 227.0989 -201174.4960 -175094.4185 226.8485 -58.8757 -23.2496 531298.2297 2.8137 2.5221 PRESSURE: 102720 -151.987 -44.5785 35.0355 64.6605 9.19496 145.36 -19.7356 65.5537 71.9666 GPRESSURE: 102720 -155.396 -56.5629 -38.8484 58.8138 95.1862 230.875 -22.3454 -6.25035 106.697 PRESSAVG: 102720 26.976 -143.771 -42.0508 -38.5884 -38.7151 74.9972 -161.278 10.1438 -13.4009 GPRESSAVG: 102720 28.3337 -138.797 -44.1916 -39.3294 -34.8485 75.6577 -154.205 20.0768 -18.9662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102720 CPU: 309.912, 0.00290235/step Wall: 309.912, 0.00290235/step, 0.00038698 hours remaining, 209.406250 MB of memory in use. ENERGY: 102720 621.1429 1715.0607 1929.6359 88.0745 -228037.4776 22505.7979 100.4673 0.0000 25889.8046 -175187.4938 226.1021 -201077.2984 -175108.2894 226.2691 -23.6085 15.4956 531024.5873 -8.3800 -8.4937 PRESSURE: 102760 -52.5766 -157.775 -211.914 -128.862 -190.23 -10.5667 -164.371 -40.0946 -111.242 GPRESSURE: 102760 -46.2754 -179.711 -201.305 -137.674 -164.444 3.80207 -190.402 -45.1759 -25.9321 PRESSAVG: 102760 104.355 -146.55 -9.71683 -75.7863 -82.4664 48.0453 -12.4369 2.98717 -16.5822 GPRESSAVG: 102760 102.754 -140.146 -19.855 -84.8112 -85.4248 50.6769 -9.22014 1.48514 -11.9876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102760 CPU: 310.031, 0.00296443/step Wall: 310.031, 0.00296443/step, 0.000362319 hours remaining, 209.406250 MB of memory in use. ENERGY: 102760 608.6744 1709.6033 1912.8456 92.3285 -227556.5688 22154.0448 90.2806 0.0000 25859.1112 -175129.6805 225.8340 -200988.7916 -175051.6018 226.6801 -118.0161 -78.8840 531630.1365 1.7687 1.7807 PRESSURE: 102800 -204.736 68.5896 -219.599 -0.324763 -144.276 31.1665 -77.004 55.9806 18.9737 GPRESSURE: 102800 -143.633 67.5995 -179.304 76.2404 -87.1505 9.3617 -48.7328 -71.8605 10.6954 PRESSAVG: 102800 -25.8517 -63.9946 -148.712 -78.2653 91.0614 57.1533 -50.2551 61.6532 -5.95446 GPRESSAVG: 102800 -24.154 -64.2439 -140.338 -76.6479 93.5615 53.9065 -51.1619 56.8921 -9.68915 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102800 CPU: 310.148, 0.00292817/step Wall: 310.148, 0.00292817/step, 0.000325352 hours remaining, 209.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102800 602.9157 1707.5360 1908.5918 86.4490 -227475.5005 22055.5098 92.8517 0.0000 25895.3426 -175126.3040 226.1505 -201021.6465 -175054.0231 225.8020 -110.0125 -73.3626 531898.7135 19.7517 19.9061 PRESSURE: 102840 143.997 -66.1739 -42.1836 -172.164 -150.653 -79.9449 89.2032 -37.022 63.8711 GPRESSURE: 102840 126.328 -21.6714 29.134 -167.964 -93.2206 33.0474 20.3181 -61.8946 149.163 PRESSAVG: 102840 -7.30908 154.776 -172.005 52.4085 -38.6046 -110.826 -37.6284 -84.2507 6.75882 GPRESSAVG: 102840 -7.23194 150.04 -169.751 60.7024 -39.4008 -116.083 -37.0268 -75.7391 8.18054 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102840 CPU: 310.266, 0.00296387/step Wall: 310.266, 0.00296387/step, 0.000296387 hours remaining, 209.406250 MB of memory in use. ENERGY: 102840 603.6816 1763.7834 1887.6464 94.4044 -227654.8697 22291.8694 96.2081 0.0000 25801.5313 -175115.7452 225.3312 -200917.2765 -175034.5193 225.9450 19.0719 60.7571 531942.1586 -13.0516 -12.8174 PRESSURE: 102880 86.3324 134.429 -136.968 113.248 -149.723 -48.912 -34.8391 32.4004 -148.772 GPRESSURE: 102880 140.598 114.449 -96.0473 134.963 -142.178 -0.929766 -3.78466 -59.9761 -102.549 PRESSAVG: 102880 80.7309 75.2559 -62.6579 6.23144 -24.2272 -72.8207 65.6521 -8.65142 27.2422 GPRESSAVG: 102880 82.6344 76.3172 -55.2236 -0.683085 -29.6192 -76.0459 65.9943 -8.5878 30.107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102880 CPU: 310.384, 0.00295438/step Wall: 310.384, 0.00295438/step, 0.000262611 hours remaining, 209.406250 MB of memory in use. ENERGY: 102880 605.5236 1733.4357 1911.7856 96.4030 -227848.6690 22345.8262 97.6857 0.0000 25950.6077 -175107.4015 226.6331 -201058.0091 -175028.0593 226.5459 -70.7210 -34.7096 531987.1282 27.9153 27.7074 PRESSURE: 102920 -72.9551 36.3363 -88.8194 86.5522 192.04 168.995 19.9848 129.555 -181.899 GPRESSURE: 102920 -60.5581 35.986 -38.9246 114.032 215.752 131.036 -17.404 95.8586 -102.647 PRESSAVG: 102920 1.72013 51.8786 -119.826 68.672 70.2289 -69.7885 -26.8422 -38.4887 -84.6291 GPRESSAVG: 102920 0.772025 52.0446 -128.133 71.3126 72.2288 -64.8065 -21.46 -40.3532 -85.7664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102920 CPU: 310.501, 0.00290852/step Wall: 310.501, 0.00290852/step, 0.000226218 hours remaining, 209.406250 MB of memory in use. ENERGY: 102920 586.9035 1715.2160 1903.4129 96.8006 -227699.6277 22275.0291 97.9902 0.0000 25899.3989 -175124.8764 226.1859 -201024.2753 -175046.9260 226.4515 -20.9380 17.5155 531189.2635 -4.2267 -4.2552 PRESSURE: 102960 5.8789 -207.931 -28.9756 -47.4006 -60.324 184.954 64.9148 95.5449 -194.205 GPRESSURE: 102960 71.799 -191.39 -42.4197 -64.7242 -33.6916 153.873 100.116 105.489 -155.225 PRESSAVG: 102960 130.279 17.5427 -58.2483 124.516 71.2575 95.6763 46.5669 11.6945 -115.981 GPRESSAVG: 102960 128.285 14.3452 -53.5209 133.482 77.3881 101.751 35.7593 2.62913 -119.509 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102960 CPU: 310.618, 0.00293799/step Wall: 310.618, 0.00293799/step, 0.000195866 hours remaining, 209.406250 MB of memory in use. ENERGY: 102960 614.3879 1718.5272 1901.0382 91.4753 -227762.6178 22297.6117 102.4227 0.0000 25987.1773 -175049.9775 226.9525 -201037.1548 -174967.2171 226.5558 -82.8834 -39.0392 531200.2123 28.5183 28.7213 PRESSURE: 103000 204.003 -62.9343 -117.544 189.667 18.2193 -27.6416 -70.5621 -96.3117 -15.7254 GPRESSURE: 103000 194.149 -105.76 -51.7654 141.924 69.9327 52.0164 -108.67 -165.825 62.8633 PRESSAVG: 103000 -11.8883 -135.227 -73.9917 69.2652 33.3846 56.8941 -6.60282 -28.4066 20.0974 GPRESSAVG: 103000 -12.6637 -125.312 -82.7507 56.8311 28.6596 49.4965 -4.5594 -25.472 24.3133 TIMING: 103000 CPU: 310.738, 0.00299158/step Wall: 310.738, 0.00299158/step, 0.000166199 hours remaining, 209.406250 MB of memory in use. ENERGY: 103000 616.6034 1687.8242 1912.4540 97.9900 -227990.0063 22468.7942 105.3593 0.0000 26091.5961 -175009.3851 227.8644 -201100.9811 -174935.2500 226.8273 68.8324 108.9818 530703.0931 13.8646 13.4364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103040 -280.141 -133.523 35.0159 115.223 -119.626 112.221 39.0638 10.1329 45.8575 GPRESSURE: 103040 -187.714 -110.157 24.2792 182.607 -57.93 124.821 99.5632 11.1637 14.0197 PRESSAVG: 103040 52.9798 -104.23 -58.6861 161.259 -104.046 127.799 -25.8463 46.5966 75.4148 GPRESSAVG: 103040 53.8432 -112.79 -51.6368 160.435 -103.797 128.68 -24.6809 57.7268 73.5093 TIMING: 103040 CPU: 311.026, 0.00719426/step Wall: 311.026, 0.00719426/step, 0.000319745 hours remaining, 209.406250 MB of memory in use. ENERGY: 103040 603.8394 1722.1444 1892.5631 87.6667 -227280.1176 22069.2167 101.1037 0.0000 25865.4511 -174938.1324 225.8894 -200803.5835 -174864.9292 227.2787 -117.9698 -77.2081 531118.7717 8.1162 7.8518 PRESSURE: 103080 34.8006 -29.0319 -31.5274 18.5742 -187.416 227.561 -72.1112 212.02 68.3855 GPRESSURE: 103080 69.4039 51.3437 47.1652 -36.9942 -204.753 225.741 -79.012 160.997 168.801 PRESSAVG: 103080 50.7229 -118.774 15.5097 30.6272 -63.3281 72.281 -14.8602 12.7228 72.7011 GPRESSAVG: 103080 52.9311 -108.905 12.7516 29.3662 -67.4991 76.3153 -10.2355 2.04971 76.4586 TIMING: 103080 CPU: 311.142, 0.00291492/step Wall: 311.142, 0.00291492/step, 9.7164e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 103080 617.0710 1733.6948 1903.7565 97.6077 -227482.6402 22161.4261 102.5525 0.0000 25942.7199 -174923.8118 226.5642 -200866.5317 -174845.4774 226.8034 -28.0766 11.1507 530679.3394 20.0320 20.6302 PRESSURE: 103120 160.373 48.7895 65.1711 -37.6606 40.6697 -60.2962 12.88 -26.651 368.698 GPRESSURE: 103120 251.006 35.9047 67.3386 -25.6342 20.6958 -15.183 36.9017 -92.1223 402.337 PRESSAVG: 103120 33.975 72.8084 -63.3987 42.4616 -126.429 4.53607 -102.923 22.5376 148.339 GPRESSAVG: 103120 36.6507 62.8481 -65.2626 49.5618 -128.817 2.90696 -105.048 18.3933 148.968 TIMING: 103120 CPU: 311.257, 0.00287732/step Wall: 311.257, 0.00287732/step, 6.39404e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 103120 615.5842 1726.7158 1910.1088 90.0172 -227855.4290 22461.5058 97.5392 0.0000 26059.3444 -174894.6136 227.5827 -200953.9580 -174817.8276 227.0075 189.9135 224.6795 530013.8034 18.6286 18.9337 PRESSURE: 103160 -257.68 215.544 -43.3512 46.0513 -69.2612 -95.8607 -134.32 -47.9729 -241.714 GPRESSURE: 103160 -214.539 207.182 -81.9248 49.5608 -74.3521 11.9645 -115.621 -128.51 -166.872 PRESSAVG: 103160 -33.5752 166.481 73.3615 26.9122 -47.0574 -49.4582 -0.608707 -11.1244 32.5513 GPRESSAVG: 103160 -36.4698 172.469 75.4451 25.5121 -38.5827 -49.4497 -7.68432 0.439191 27.4297 TIMING: 103160 CPU: 311.373, 0.00290099/step Wall: 311.373, 0.00290099/step, 3.22333e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 103160 609.0615 1724.0594 1888.1127 100.2449 -227306.5230 22139.1288 101.7414 0.0000 25953.5125 -174790.6617 226.6585 -200744.1742 -174717.3776 227.3443 -189.5518 -151.9211 531660.8170 -16.0271 -15.8743 PRESSURE: 103200 145.935 279.38 74.8074 138.408 -75.0814 -140.926 -11.5224 -81.5082 36.2976 GPRESSURE: 103200 180.45 245.788 78.5526 87.835 22.0919 -165.746 -2.81263 -64.3893 14.6032 PRESSAVG: 103200 48.6576 178.204 -31.5184 16.5691 -46.8364 -123.512 -123.564 -74.9559 -11.8336 GPRESSAVG: 103200 48.4964 180.211 -27.601 23.4249 -44.9118 -128.407 -118.41 -80.9408 -12.8926 TIMING: 103200 CPU: 311.49, 0.00291084/step Wall: 311.49, 0.00291084/step, 0 hours remaining, 209.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 103200 652.7629 1672.0317 1903.1792 84.3443 -227707.1429 22529.1140 104.2158 0.0000 26003.6577 -174757.8373 227.0964 -200761.4950 -174682.2474 227.3102 35.7171 72.3817 531318.3556 -3.3375 -3.1027 TCL: Setting parameter langevintemp to 231 TCL: Setting parameter langevinpistontemp to 231 TCL: Running for 600 steps PRESSURE: 103200 149.245 282.474 73.8452 141.503 -75.7133 -140.762 -12.4844 -81.3443 34.3141 GPRESSURE: 103200 180.548 246.228 78.3671 88.2753 22.3438 -165.453 -2.99795 -64.0959 14.1468 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 652.7629 1672.0317 1903.1792 84.3443 -227707.1435 22529.1140 104.2158 0.0000 26002.8787 -174758.6169 227.0896 -200761.4956 -174682.5474 227.0896 35.9487 72.3463 531318.3556 35.9487 72.3463 PRESSURE: 103240 2.78299 23.784 -10.5067 -14.7592 35.6742 15.3195 -72.9403 46.7822 3.89481 GPRESSURE: 103240 7.80668 87.139 -72.0281 28.2675 48.4477 30.4443 -81.9565 65.1388 96.8772 PRESSAVG: 103240 98.0788 129.113 87.2143 38.0522 72.5913 -35.5965 5.99655 17.452 -93.7099 GPRESSAVG: 103240 101.499 125.41 84.3733 32.0951 67.317 -32.6363 7.23586 23.7234 -92.5901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103240 CPU: 311.612, 0.00288858/step Wall: 311.612, 0.00288858/step, 0.000449334 hours remaining, 209.406250 MB of memory in use. ENERGY: 103240 627.5917 1701.1099 1908.8336 98.1900 -227531.3421 22373.3929 94.4618 0.0000 26012.9227 -174714.8394 227.1773 -200727.7621 -174641.1007 227.8528 14.1173 51.0438 531317.9979 25.6534 25.4086 PRESSURE: 103280 234.645 -64.0017 -107.791 -23.7865 140.782 -94.3679 -73.0481 -9.56283 -143.434 GPRESSURE: 103280 220.112 -29.8577 -133.109 -33.031 136.005 -88.4354 -39.627 -14.3669 -26.8099 PRESSAVG: 103280 76.0237 8.67651 -39.5317 17.92 -23.2446 -10.5326 -41.7501 19.7617 -144.985 GPRESSAVG: 103280 74.0719 8.53787 -44.9893 12.5554 -25.3004 -7.1648 -44.8975 14.0487 -141.307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103280 CPU: 311.729, 0.00292571/step Wall: 311.729, 0.00292571/step, 0.000422603 hours remaining, 209.406250 MB of memory in use. ENERGY: 103280 588.1008 1673.3109 1894.4737 92.8675 -227297.1866 22212.5397 100.2114 0.0000 25970.0987 -174765.5840 226.8033 -200735.6827 -174685.1208 227.5677 77.3312 109.7689 531179.3593 -30.7355 -30.8452 PRESSURE: 103320 137.333 -1.91332 -216.889 33.9396 -202.05 21.4387 -130.818 92.1672 599.094 GPRESSURE: 103320 137.24 85.4442 -269.603 -22.3583 -114.771 82.7135 -68.4522 65.4942 624.005 PRESSAVG: 103320 54.7323 -96.9889 -59.5118 -59.231 18.2948 39.3638 4.99254 137.189 17.5514 GPRESSAVG: 103320 55.9878 -98.2026 -56.6199 -60.7535 21.4338 30.5902 9.20414 139.997 15.7976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103320 CPU: 311.846, 0.00291605/step Wall: 311.846, 0.00291605/step, 0.000388807 hours remaining, 209.406250 MB of memory in use. ENERGY: 103320 608.9242 1688.4084 1884.2979 99.6547 -227499.7778 22402.7569 91.6733 0.0000 25974.8518 -174749.2104 226.8448 -200724.0622 -174674.2696 227.3322 178.1258 215.4915 531011.9282 30.1928 31.0731 PRESSURE: 103360 -255.711 -93.3309 -192.73 -28.5095 -7.28286 -67.1188 -58.5566 -9.39197 -79.5658 GPRESSURE: 103360 -177.108 -67.8839 -200.92 5.7429 18.0805 -113.357 -47.5998 -8.44898 -74.6638 PRESSAVG: 103360 -40.3141 -12.5973 -152.092 28.805 -54.805 -171.658 -34.5783 -110.765 92.7633 GPRESSAVG: 103360 -46.3761 -7.34474 -158.232 28.8568 -54.3691 -162.55 -31.3943 -113.873 96.8164 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103360 CPU: 311.962, 0.00290283/step Wall: 311.962, 0.00290283/step, 0.00035479 hours remaining, 209.406250 MB of memory in use. ENERGY: 103360 621.0969 1699.5569 1897.8145 104.7029 -227423.9807 22174.6938 95.4446 0.0000 26142.3928 -174688.2783 228.3080 -200830.6711 -174608.4728 228.0124 -114.1864 -77.8971 531356.1037 -0.7852 -1.3096 PRESSURE: 103400 -217.161 13.9508 -217.638 63.5101 96.4519 -35.6815 -95.7203 21.8444 -28.099 GPRESSURE: 103400 -175.761 -1.47329 -145.424 -9.92509 120.245 -12.4752 -65.0739 -30.3125 26.4555 PRESSAVG: 103400 -136.558 -53.841 -199.295 6.95065 85.9578 -20.7881 -74.8664 30.9925 74.3 GPRESSAVG: 103400 -133.84 -60.038 -196.281 8.41791 88.6965 -19.773 -79.6242 28.8549 68.8986 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103400 CPU: 312.077, 0.00288295/step Wall: 312.077, 0.00288295/step, 0.000320328 hours remaining, 209.406250 MB of memory in use. ENERGY: 103400 571.5274 1681.5594 1900.4112 96.6648 -226943.1947 21976.0682 102.2209 0.0000 25986.2757 -174628.4669 226.9446 -200614.7426 -174552.8112 227.3499 -49.6027 -9.6870 531199.6177 7.8999 7.9184 PRESSURE: 103440 -336.072 -17.8851 8.8912 10.1051 -339.173 -136.717 43.2464 -83.555 -359.779 GPRESSURE: 103440 -300.131 -41.9525 -24.3273 146.658 -323.57 -148.752 -0.624006 -34.6553 -292.343 PRESSAVG: 103440 -100.078 -26.0307 -87.4193 12.0434 -13.7554 -215.036 5.0491 -156.441 107.787 GPRESSAVG: 103440 -97.2899 -23.7908 -77.4336 18.0032 -22.1022 -218.733 -0.860868 -148.288 114.436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103440 CPU: 312.194, 0.00293399/step Wall: 312.194, 0.00293399/step, 0.000293399 hours remaining, 209.406250 MB of memory in use. ENERGY: 103440 627.5601 1698.8610 1918.9418 95.5016 -226792.7854 21678.5948 100.0450 0.0000 26106.0215 -174567.2596 227.9904 -200673.2811 -174487.1217 227.7115 -345.0082 -305.3479 531474.0918 -2.0153 -1.6521 PRESSURE: 103480 145.056 50.7265 52.5002 84.8624 -60.6594 -178.384 6.78147 -172.473 128.336 GPRESSURE: 103480 196.106 -12.855 14.5618 9.94969 -29.6031 -210.778 68.2664 -104.086 158.14 PRESSAVG: 103480 -99.8445 7.29996 10.241 47.4934 -71.9028 -179.832 6.1723 -162.22 58.3625 GPRESSAVG: 103480 -104.181 6.43737 11.192 57.0104 -61.9875 -179.071 8.71469 -159.876 53.6901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103480 CPU: 312.312, 0.00293618/step Wall: 312.312, 0.00293618/step, 0.000260994 hours remaining, 209.406250 MB of memory in use. ENERGY: 103480 607.0029 1710.5731 1892.6943 95.9396 -227086.6164 22238.2744 97.4367 0.0000 25893.6147 -174551.0807 226.1354 -200444.6954 -174480.8238 227.7372 70.9107 108.2142 531174.2848 -37.7949 -37.4928 PRESSURE: 103520 -128.83 151.483 135.73 152.751 -270.894 -277.408 -2.141 -139.353 -488.997 GPRESSURE: 103520 -108.84 167.851 123.688 167.685 -267.682 -295.658 1.52307 -30.8584 -413.514 PRESSAVG: 103520 141.919 -31.6902 96.3884 -11.6339 -74.7353 -243.623 -21.7689 -176.663 27.5074 GPRESSAVG: 103520 148.191 -32.8558 100.651 -16.4248 -77.5162 -244.627 -22.2314 -182.316 22.998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103520 CPU: 312.428, 0.00290734/step Wall: 312.428, 0.00290734/step, 0.000226127 hours remaining, 209.406250 MB of memory in use. ENERGY: 103520 642.7538 1719.3844 1886.9288 97.2034 -226699.5479 21817.7289 97.5908 0.0000 25890.3209 -174547.6368 226.1066 -200437.9577 -174475.7880 227.5465 -296.2404 -263.3452 531840.2648 31.5637 31.2244 PRESSURE: 103560 159.345 98.4561 -99.181 84.0436 -257.727 -120.488 -224.511 46.7245 157.618 GPRESSURE: 103560 217.729 162.297 -140.874 -11.6796 -186.591 -156.878 -169.266 61.912 142.49 PRESSAVG: 103560 88.7755 112.723 77.1479 101.459 -112.925 -142.126 -65.0241 13.2908 84.4907 GPRESSAVG: 103560 85.3267 112.348 63.0013 99.0787 -112.163 -144.565 -56.8376 11.1659 87.6504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103560 CPU: 312.544, 0.00290708/step Wall: 312.544, 0.00290708/step, 0.000193805 hours remaining, 209.406250 MB of memory in use. ENERGY: 103560 625.7807 1730.9295 1902.3899 98.3044 -227427.5498 22255.3643 100.1238 0.0000 26117.2003 -174597.4569 228.0880 -200714.6572 -174513.9462 227.4190 19.7454 57.8760 531220.1229 20.1138 20.2713 PRESSURE: 103600 171.684 38.4432 9.25729 23.9311 -199.171 -64.5107 23.4636 75.6452 -146.846 GPRESSURE: 103600 247.805 73.8687 106.92 -6.26369 -179.597 -75.8231 48.5796 62.3717 -124.671 PRESSAVG: 103600 146.881 4.94351 21.0692 -17.7353 -44.4257 -196.118 -51.0111 -41.94 -60.511 GPRESSAVG: 103600 151.478 5.77018 23.4436 -27.2651 -43.8895 -201.829 -57.5699 -41.2023 -66.4776 TIMING: 103600 CPU: 312.661, 0.00291713/step Wall: 312.661, 0.00291713/step, 0.000162063 hours remaining, 209.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 103600 588.4732 1722.2270 1913.0567 95.5011 -227434.7070 22247.7517 95.3544 0.0000 26183.3445 -174588.9984 228.6657 -200772.3430 -174511.5324 228.0494 -58.1111 -18.8208 531724.1008 13.9814 13.7038 PRESSURE: 103640 22.2481 44.1433 -99.0349 23.2222 -148.158 -101.076 85.7768 -74.8875 -99.2038 GPRESSURE: 103640 47.4415 40.4157 -77.5285 96.4677 -120.656 -53.1278 119.095 -118.318 -52.998 PRESSAVG: 103640 198.245 88.4179 -33.9557 77.6907 -77.4683 -104.338 80.762 -16.7712 -59.0573 GPRESSAVG: 103640 195.395 87.3053 -32.0191 85.0265 -79.7699 -103.394 87.887 -18.3118 -55.1466 TIMING: 103640 CPU: 312.777, 0.00290897/step Wall: 312.777, 0.00290897/step, 0.000129288 hours remaining, 209.406250 MB of memory in use. ENERGY: 103640 607.8611 1709.2290 1910.8850 87.1449 -227330.1962 22214.8662 98.7162 0.0000 26036.0369 -174665.4570 227.3792 -200701.4938 -174588.8872 228.4648 -75.0380 -42.0707 531425.7432 20.5730 20.1596 PRESSURE: 103680 -89.0448 -12.6421 -148.945 -48.8045 -132.756 -4.12465 93.07 -4.64562 -23.0156 GPRESSURE: 103680 -34.8351 5.01467 -184.299 -42.1302 -123.476 53.3602 99.5877 35.7602 37.6806 PRESSAVG: 103680 112.608 40.4705 -171.47 7.19056 -100.203 12.1175 57.6917 6.1911 28.2187 GPRESSAVG: 103680 107.977 47.2916 -174.221 1.20899 -98.5664 20.1954 55.7324 1.76189 31.7118 TIMING: 103680 CPU: 312.895, 0.00292685/step Wall: 312.895, 0.00292685/step, 9.75615e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 103680 606.6245 1714.5135 1911.1216 100.3063 -227276.3832 22170.3362 101.4510 0.0000 26056.1304 -174615.8997 227.5547 -200672.0300 -174534.0156 227.0503 -81.6054 -40.2103 531744.3864 13.5412 13.7074 PRESSURE: 103720 16.4249 30.1388 -132.539 3.76737 -137.124 45.0387 20.058 125.655 -326.069 GPRESSURE: 103720 65.9968 -79.4678 -132.7 -12.4699 -103.034 65.0859 21.8691 226.347 -298.958 PRESSAVG: 103720 98.2644 -57.1311 -119.08 -84.2932 -47.9895 15.9108 99.1979 63.0789 -39.3526 GPRESSAVG: 103720 97.321 -66.4304 -121.208 -77.1232 -52.6918 22.5962 89.038 64.5837 -33.5681 TIMING: 103720 CPU: 313.012, 0.00292564/step Wall: 313.012, 0.00292564/step, 6.50143e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 103720 620.2939 1711.6153 1913.9614 85.8600 -227103.5576 21864.4453 104.0199 0.0000 26153.4336 -174649.9283 228.4044 -200803.3619 -174567.2180 228.0904 -148.9227 -111.9985 531857.8363 3.6408 3.6870 PRESSURE: 103760 106.559 -19.8796 105.099 -61.04 11.5342 90.9409 86.857 155.47 -329.886 GPRESSURE: 103760 159.101 -11.7319 85.7885 -105.09 30.3239 3.50708 131.093 270.616 -289.244 PRESSAVG: 103760 114.589 24.7832 -1.00958 -8.47951 -8.27386 -73.1654 57.0658 -0.346244 -173.895 GPRESSAVG: 103760 115.149 32.6904 -6.02929 -11.743 -2.36692 -78.0735 67.0851 3.31699 -181.049 TIMING: 103760 CPU: 313.128, 0.00290518/step Wall: 313.128, 0.00290518/step, 3.22797e-05 hours remaining, 209.406250 MB of memory in use. ENERGY: 103760 618.2716 1725.4999 1893.7190 96.2447 -227024.6955 21996.4997 101.8595 0.0000 25914.7762 -174677.8249 226.3202 -200592.6012 -174603.3405 226.8969 -70.5975 -33.2731 531690.5864 -22.5266 -22.7557 PRESSURE: 103800 -55.1565 116.247 307.561 44.1462 138.567 -110.258 90.1717 -68.4948 -62.823 GPRESSURE: 103800 -19.5846 101.135 239.406 10.2009 177.339 -168.656 105.897 -19.903 -35.8203 PRESSAVG: 103800 100.477 32.8684 166.052 -22.0914 106.242 28.5801 45.1785 86.571 -208.349 GPRESSAVG: 103800 103.312 24.4438 178.458 -12.9534 106.635 23.6433 43.1107 90.2887 -211.745 TIMING: 103800 CPU: 313.244, 0.00290181/step Wall: 313.244, 0.00290181/step, 0 hours remaining, 209.406250 MB of memory in use. ENERGY: 103800 597.2211 1751.3566 1921.4109 95.5252 -227300.9733 22138.3171 99.5291 0.0000 25951.7525 -174745.8608 226.6431 -200697.6132 -174669.5525 226.7022 6.8625 40.6447 530562.4680 -0.5433 -0.5993 TCL: Setting parameter langevintemp to 232 TCL: Setting parameter langevinpistontemp to 232 TCL: Running for 600 steps PRESSURE: 103800 -59.1442 117.493 309.869 45.3931 140.651 -107.274 92.4797 -65.5117 -72.6509 GPRESSURE: 103800 -20.2538 101.1 239.986 10.166 177.225 -168.354 106.477 -19.6009 -35.8082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 103800 597.2211 1751.3566 1921.4109 95.5252 -227300.9736 22138.3172 99.5291 0.0000 25950.9667 -174746.6469 226.6362 -200697.6135 -174668.2471 226.6362 2.9520 40.3876 530562.4680 2.9520 40.3876 PRESSURE: 103840 30.0189 38.1505 240.273 -22.1259 95.2576 19.1782 4.85803 -3.50177 143.306 GPRESSURE: 103840 50.3759 74.1658 258.465 -78.3534 94.8833 68.3927 40.0784 40.1668 226.376 PRESSAVG: 103840 2.042 61.8587 159.698 -6.09025 -6.88884 52.0211 -72.045 56.6151 14.2106 GPRESSAVG: 103840 -1.20586 71.2707 153.743 -19.702 -1.00922 56.2207 -73.913 54.0586 13.3104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103840 CPU: 313.368, 0.00293556/step Wall: 313.368, 0.00293556/step, 0.000456643 hours remaining, 209.406250 MB of memory in use. ENERGY: 103840 554.1393 1754.2640 1900.0611 108.3358 -227246.5294 22141.6561 104.0914 0.0000 25999.7654 -174684.2164 227.0624 -200683.9818 -174602.9778 227.2885 89.5274 123.8784 530841.8612 3.1212 3.6984 PRESSURE: 103880 -114.976 243.465 223.276 161.794 -7.97174 34.1132 83.6282 -14.7366 47.4698 GPRESSURE: 103880 -9.15507 202.991 235.753 111.751 27.3196 -25.8595 135.327 2.34876 30.5648 PRESSAVG: 103880 -0.327251 96.2605 199.467 23.3003 5.91735 -12.7429 2.35453 -55.2284 102.921 GPRESSAVG: 103880 1.03095 98.5936 209.337 23.7678 -0.940882 -15.2579 2.37118 -57.0231 109.056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103880 CPU: 313.482, 0.00286057/step Wall: 313.482, 0.00286057/step, 0.000413193 hours remaining, 209.406250 MB of memory in use. ENERGY: 103880 595.9684 1744.7217 1923.9631 104.7976 -227104.8299 22023.3899 104.2195 0.0000 25879.3680 -174728.4019 226.0110 -200607.7698 -174653.4609 227.4932 -25.1594 16.2431 530958.1325 36.1705 36.3819 PRESSURE: 103920 62.7974 -3.9566 68.0007 -63.4206 -286.14 18.2178 53.0262 31.0045 76.6937 GPRESSURE: 103920 78.8967 76.8623 -23.1112 -138.423 -251.504 41.5768 96.7575 18.8819 133.714 PRESSAVG: 103920 -23.3607 113.589 78.2571 40.4693 -119.059 24.4285 12.8913 -5.33469 65.762 GPRESSAVG: 103920 -20.6375 112.834 74.027 42.9275 -116.719 27.5919 11.9319 -9.67888 60.8023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103920 CPU: 313.599, 0.00291711/step Wall: 313.599, 0.00291711/step, 0.000388948 hours remaining, 209.406250 MB of memory in use. ENERGY: 103920 595.4845 1740.6722 1912.5989 87.6000 -227117.2482 22190.1286 103.2992 0.0000 25818.7183 -174668.7466 225.4813 -200487.4648 -174598.7822 226.7282 -48.8829 -12.9645 530941.9559 -25.5525 -25.5182 PRESSURE: 103960 83.2746 -59.2389 -202.288 -50.8278 65.393 -135.467 -125.505 -83.282 204.271 GPRESSURE: 103960 116.395 29.2271 -204.513 -100.812 64.6072 -173.538 -116.776 -33.9339 299.61 PRESSAVG: 103960 139.043 2.93496 -86.4628 -16.5699 -143.288 -172.063 -51.6841 -141.062 15.2293 GPRESSAVG: 103960 135.603 2.20241 -92.422 -19.0892 -142.106 -181.299 -53.2512 -133.065 17.1396 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103960 CPU: 313.716, 0.00291109/step Wall: 313.716, 0.00291109/step, 0.000355799 hours remaining, 209.406250 MB of memory in use. ENERGY: 103960 598.9696 1732.9045 1888.0194 96.3867 -227708.8931 22386.8966 109.7616 0.0000 26237.9408 -174658.0137 229.1425 -200895.9546 -174578.9893 227.3588 117.6463 160.2040 529929.8561 3.6614 3.5455 PRESSURE: 104000 -38.1494 -78.52 -207.606 -39.8661 -419.33 -190.205 -64.6729 -79.5892 -21.4195 GPRESSURE: 104000 -83.5376 -32.7577 -196.603 -77.7876 -316.078 -172.96 -59.7755 -41.4415 27.9512 PRESSAVG: 104000 51.5033 -67.3829 -174.574 -45.4167 -30.4664 -202.872 -70.4205 -118.011 32.14 GPRESSAVG: 104000 48.2331 -65.4158 -180.433 -39.45 -31.8685 -205.411 -63.8861 -112.952 35.6993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104000 CPU: 313.834, 0.00295317/step Wall: 313.834, 0.00295317/step, 0.00032813 hours remaining, 209.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104000 605.3547 1720.3872 1925.0623 96.0137 -227384.2826 22083.2574 102.0221 0.0000 26109.1076 -174743.0776 228.0173 -200852.1852 -174659.2012 227.6654 -159.6328 -123.8880 531422.3954 17.7256 17.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 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: 104040 -105.068 -162.495 -52.0774 -127.506 -197.39 -189.814 43.9787 -72.0304 -164.373 GPRESSURE: 104040 -48.9006 -126.185 -97.5446 -115.564 -171.809 -173.538 0.474144 -90.7032 -141.649 PRESSAVG: 104040 142.193 -143.839 -157.942 -101.139 -64.3103 -245.499 -27.8984 -141.394 -137.044 GPRESSAVG: 104040 144.516 -152.174 -157.321 -100.824 -62.5951 -241.024 -32.5737 -146.296 -140.401 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104040 CPU: 314.151, 0.00793672/step Wall: 314.151, 0.00793672/step, 0.000793672 hours remaining, 209.406250 MB of memory in use. ENERGY: 104040 596.9707 1719.3609 1914.9262 102.7520 -227228.9903 22191.3664 103.0390 0.0000 25919.7184 -174680.8567 226.3633 -200600.5751 -174606.3289 227.1079 -155.6106 -120.7862 531786.2025 -19.7207 -19.4935 PRESSURE: 104080 -50.8503 -56.5799 21.7963 1.50239 29.1992 -93.2255 94.2871 51.5964 57.825 GPRESSURE: 104080 9.13905 20.7841 66.01 -24.5011 89.2996 -92.4901 57.9121 13.1496 35.6364 PRESSAVG: 104080 208.725 -82.2483 -57.1645 -32.0668 2.65591 -186.994 31.8357 -31.7071 -42.8062 GPRESSAVG: 104080 208.359 -72.7561 -58.6842 -38.5169 -0.0306632 -174.278 37.0028 -37.7426 -40.8673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104080 CPU: 314.268, 0.00292017/step Wall: 314.268, 0.00292017/step, 0.000259571 hours remaining, 209.406250 MB of memory in use. ENERGY: 104080 585.8556 1669.0409 1908.5266 94.1677 -227407.5639 22257.2089 100.7523 0.0000 26131.4973 -174660.5146 228.2129 -200792.0119 -174580.0679 227.3532 12.0580 44.6917 531349.9513 56.1915 55.8205 PRESSURE: 104120 -76.7359 -206.706 -17.9874 -158.25 -212.325 -17.9863 19.0343 37.4063 207.61 GPRESSURE: 104120 -63.3581 -206.035 19.7358 -177.232 -129.033 74.7938 31.3853 -27.1576 227.412 PRESSAVG: 104120 -137.027 -49.5867 -21.1521 2.68065 -20.4032 -121.199 31.2481 -23.9008 61.7643 GPRESSAVG: 104120 -138.101 -45.0632 -15.0066 3.28615 -20.9949 -127.252 22.627 -24.7839 63.6909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104120 CPU: 314.384, 0.00290066/step Wall: 314.384, 0.00290066/step, 0.000225607 hours remaining, 209.406250 MB of memory in use. ENERGY: 104120 639.4393 1692.3941 1893.3254 95.7261 -227269.4171 22110.3983 109.0298 0.0000 26120.2457 -174608.8585 228.1146 -200729.1041 -174530.0543 227.7852 -27.1504 11.6735 531802.4214 -31.8887 -31.8018 LDB: ============= START OF LOAD BALANCING ============== 318.074 LDB: ============== END OF LOAD BALANCING =============== 318.074 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 318.076 PRESSURE: 104160 11.0001 62.3791 -92.2227 121.289 50.5918 -231.723 -77.3025 -135.023 76.2069 GPRESSURE: 104160 42.9432 55.7257 -82.9408 107.541 110.115 -221.773 -115.314 -101.057 91.9895 PRESSAVG: 104160 -51.4533 -15.7376 -91.3223 39.7451 74.7253 40.9514 -68.6718 107.533 49.506 GPRESSAVG: 104160 -50.2243 -25.2162 -90.401 39.141 73.4665 33.9208 -67.1062 110.551 50.2116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104160 CPU: 314.503, 0.00298489/step Wall: 314.503, 0.00298489/step, 0.000198993 hours remaining, 211.457031 MB of memory in use. ENERGY: 104160 603.8760 1757.4016 1905.1370 90.5324 -227279.9968 22295.9129 99.8113 0.0000 26012.4556 -174514.8701 227.1732 -200527.3257 -174434.0860 226.9466 45.9329 81.6824 532050.0483 24.2593 24.4846 PRESSURE: 104200 -42.8298 -221.814 -49.1402 -159.455 -54.037 -79.3156 -9.0974 26.7109 -188.627 GPRESSURE: 104200 18.524 -248.27 -64.517 -156.59 -64.7207 -181.731 -24.6566 24.9665 -138.161 PRESSAVG: 104200 -55.5224 -144.617 -68.6007 -76.9779 122.123 -202.325 -35.7078 -102.189 58.6449 GPRESSAVG: 104200 -52.8413 -146.506 -61.8553 -80.8537 120.674 -200.928 -31.0224 -101.404 55.2389 TIMING: 104200 CPU: 314.62, 0.0029145/step Wall: 314.62, 0.0029145/step, 0.000161916 hours remaining, 211.457031 MB of memory in use. ENERGY: 104200 587.7192 1715.2039 1909.9166 94.8689 -226936.8624 22050.7480 92.4424 0.0000 26045.9223 -174440.0410 227.4655 -200485.9633 -174362.7526 228.6276 -95.1646 -61.4525 532429.8042 41.7485 41.0239 LDB: ============= START OF LOAD BALANCING ============== 318.368 LDB: Largest compute 4827 load 0.028409 is 24.6% of average load 0.115459 LDB: Average compute 0.001703 is 1.5% of average load 0.115459 LDB: TIME 318.37 LOAD: AVG 0.115459 MAX 0.163724 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 318.37 LOAD: AVG 0.115459 MAX 0.163724 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 318.37 LOAD: AVG 0.115459 MAX 0.163724 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 318.372 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 318.376 PRESSURE: 104240 -147.893 6.95977 -46.7308 65.8485 -207.076 -165.667 -19.8459 -89.122 -170.2 GPRESSURE: 104240 -168.546 31.4014 -19.7904 1.16344 -188.251 -263.955 -30.9704 -35.7153 -76.9492 PRESSAVG: 104240 -73.8853 15.2638 19.5672 72.9166 -83.7263 -161.796 49.4044 -79.0671 44.9759 GPRESSAVG: 104240 -75.3303 17.5423 13.2083 71.5665 -85.6672 -165.366 42.5068 -78.2064 48.8963 TIMING: 104240 CPU: 314.746, 0.00314756/step Wall: 314.746, 0.00314756/step, 0.000139892 hours remaining, 209.703125 MB of memory in use. ENERGY: 104240 587.4207 1718.4116 1935.5674 91.5676 -226720.5586 21732.6613 92.6472 0.0000 26170.1067 -174392.1761 228.5501 -200562.2829 -174313.6416 228.1326 -175.0565 -144.5818 531635.5166 -37.5453 -37.3670 PRESSURE: 104280 78.0322 3.67897 -85.8492 51.815 -27.2667 -106.979 -36.2974 -139.085 167.368 GPRESSURE: 104280 93.7389 -10.8557 -56.4409 -38.798 -7.76617 -223.462 -21.1103 -113.197 231.9 PRESSAVG: 104280 -96.4313 25.947 -50.789 81.2226 -59.2901 -127.637 -5.74743 -99.7245 148.815 GPRESSAVG: 104280 -96.5159 30.1977 -55.8132 76.0188 -52.9651 -119.871 -2.31734 -95.9858 142.392 TIMING: 104280 CPU: 314.864, 0.00294762/step Wall: 314.864, 0.00294762/step, 9.82541e-05 hours remaining, 209.703125 MB of memory in use. ENERGY: 104280 615.5409 1683.7431 1926.4966 101.7024 -227149.8960 22087.1030 100.9168 0.0000 26251.4926 -174382.9007 229.2608 -200634.3932 -174300.1486 228.1392 72.7113 105.9576 530944.4815 -2.3020 -2.3629 PRESSURE: 104320 -158.022 -115.36 -51.3601 -95.552 -104.493 -20.1513 -18.1897 -104.008 127.097 GPRESSURE: 104320 -146.616 -83.3794 17.5291 -110.2 -73.1703 19.3049 -88.3769 -119.628 199.052 PRESSAVG: 104320 23.1661 -27.1523 -33.2012 0.163752 -71.421 -6.59081 6.38219 -74.5423 67.6263 GPRESSAVG: 104320 24.1873 -28.0195 -31.4007 2.19329 -75.8494 -6.53904 9.17543 -76.7509 71.0745 TIMING: 104320 CPU: 314.981, 0.00292449/step Wall: 314.981, 0.00292449/step, 6.49887e-05 hours remaining, 209.703125 MB of memory in use. ENERGY: 104320 617.8465 1748.5706 1907.8515 101.5544 -227011.9720 22092.3385 98.8596 0.0000 26165.8876 -174279.0633 228.5132 -200444.9508 -174207.4182 228.6142 -45.1397 -6.9117 531336.6304 6.4572 6.4708 PRESSURE: 104360 -93.8557 45.1237 141.42 57.8159 121.553 160.131 161.072 16.4745 25.2404 GPRESSURE: 104360 -14.3553 17.0796 177.218 125.675 119.67 126.981 110.621 -42.8191 59.9634 PRESSAVG: 104360 -86.12 -45.4123 16.8787 -29.4304 49.033 7.55643 33.7431 -95.6987 29.2729 GPRESSAVG: 104360 -85.9414 -53.0169 24.0932 -21.705 45.6877 7.78164 31.9693 -98.8405 33.3241 TIMING: 104360 CPU: 315.096, 0.00289304/step Wall: 315.096, 0.00289304/step, 3.21449e-05 hours remaining, 209.703125 MB of memory in use. ENERGY: 104360 586.6880 1732.9993 1919.4881 97.6823 -226861.9798 22157.1032 94.7216 0.0000 26067.2156 -174206.0819 227.6515 -200273.2974 -174129.7441 228.9490 17.6459 55.0928 531194.7070 -2.6047 -2.3099 PRESSURE: 104400 140.785 34.4547 -232.901 58.4449 -219.887 236.36 -194.994 -4.77239 -23.7154 GPRESSURE: 104400 196.668 10.7403 -206.966 74.3648 -204.468 322.316 -291.97 -44.419 19.1282 PRESSAVG: 104400 76.1733 -13.1846 -105.725 3.91977 -146.978 171.287 -59.984 -30.6815 144.121 GPRESSAVG: 104400 73.9003 -7.20907 -111.011 5.41158 -143.66 169.223 -60.6309 -17.7226 143.348 TIMING: 104400 CPU: 315.212, 0.00288553/step Wall: 315.212, 0.00288553/step, 0 hours remaining, 209.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104400 596.8951 1703.1930 1918.7867 87.1283 -227014.7771 22152.8814 96.9146 0.0000 26250.7740 -174208.2040 229.2545 -200458.9780 -174131.0916 228.9223 -34.2726 3.7760 531544.3385 24.4387 24.5295 TCL: Setting parameter langevintemp to 233 TCL: Setting parameter langevinpistontemp to 233 TCL: Running for 600 steps PRESSURE: 104400 136.422 36.2912 -231.912 60.2817 -216.443 234.922 -194.005 -6.21098 -23.3625 GPRESSURE: 104400 196.334 10.5969 -206.914 74.2217 -204.443 322.443 -291.919 -44.2924 19.108 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 596.8951 1703.1930 1918.7867 87.1283 -227014.7769 22152.8814 96.9146 0.0000 26249.9913 -174208.9865 229.2477 -200458.9778 -174131.0300 229.2477 -34.4613 3.6664 531544.3385 -34.4613 3.6664 PRESSURE: 104440 -199.818 -96.817 40.8008 -78.7901 53.1926 53.4998 63.8252 -156.841 75.8869 GPRESSURE: 104440 -133.816 -113.399 73.9377 -97.7413 84.8599 161.369 68.9967 -170.92 78.5269 PRESSAVG: 104440 -28.1181 -79.1812 -31.2709 -55.8497 -63.8145 150.649 -0.0117212 -90.757 -56.503 GPRESSAVG: 104440 -27.3209 -82.6753 -24.1965 -55.7709 -56.6526 161.493 -2.97541 -98.9819 -63.8549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104440 CPU: 315.337, 0.00297212/step Wall: 315.337, 0.00297212/step, 0.00046233 hours remaining, 209.703125 MB of memory in use. ENERGY: 104440 616.3886 1731.4565 1903.3684 87.3689 -227236.0447 22235.2861 105.6352 0.0000 26317.9841 -174238.5569 229.8415 -200556.5410 -174155.9950 229.0301 -23.5795 9.8571 531882.9887 -49.4785 -49.2762 PRESSURE: 104480 -198.299 -62.0833 -43.0821 -44.8614 -159.824 140.104 39.8815 5.39537 -187.45 GPRESSURE: 104480 -121.234 -120.788 -44.0981 -49.298 -136.299 175.386 -52.4693 -56.7221 -178.647 PRESSAVG: 104480 -67.3878 -47.6503 -12.9818 -33.218 58.6224 58.1916 37.3042 -116.206 -68.8122 GPRESSAVG: 104480 -65.6584 -42.6175 -12.6371 -36.8529 56.2605 51.4251 38.2174 -112.189 -67.2593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104480 CPU: 315.454, 0.00290271/step Wall: 315.454, 0.00290271/step, 0.00041928 hours remaining, 209.703125 MB of memory in use. ENERGY: 104480 601.8815 1751.1688 1914.9055 98.2774 -227167.4001 22079.7416 98.4895 0.0000 26352.3435 -174270.5924 230.1416 -200622.9359 -174190.1918 229.2815 -181.8580 -145.3937 532184.0007 -25.8592 -25.5524 PRESSURE: 104520 12.8568 -2.02638 134.323 -4.5093 -248.052 -11.8868 197.591 -45.5271 -126.196 GPRESSURE: 104520 19.0386 40.5482 181.613 -84.3128 -225.951 -10.1078 167.974 -16.5247 -46.2655 PRESSAVG: 104520 -8.26558 -116.596 -105.534 -110.034 47.6023 15.7762 -20.1382 -63.8761 -58.2811 GPRESSAVG: 104520 -10.114 -117.39 -109.336 -105.086 45.2831 14.2829 -11.6004 -59.4361 -53.0685 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104520 CPU: 315.571, 0.00293381/step Wall: 315.571, 0.00293381/step, 0.000391174 hours remaining, 209.703125 MB of memory in use. ENERGY: 104520 589.8875 1772.9798 1903.2116 108.1525 -227012.7654 22154.0561 99.8184 0.0000 26136.9160 -174247.7436 228.2602 -200384.6596 -174169.4221 229.1833 -120.4640 -84.3927 531983.9737 -6.3148 -5.9665 PRESSURE: 104560 -24.0916 -2.57437 9.4027 17.0556 60.6948 -31.6494 66.7715 36.3313 -376.777 GPRESSURE: 104560 47.2725 -16.2845 10.821 -65.0614 59.7954 -34.7972 52.2474 6.11366 -336.678 PRESSAVG: 104560 46.0045 19.3272 67.9319 25.0744 91.623 -23.2055 118.367 -10.2049 -165.691 GPRESSAVG: 104560 49.9393 9.58734 74.4571 27.1585 88.9443 -22.2307 108.701 -18.6452 -166.299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104560 CPU: 315.687, 0.00291317/step Wall: 315.687, 0.00291317/step, 0.000356054 hours remaining, 209.703125 MB of memory in use. ENERGY: 104560 587.0412 1770.1977 1924.6233 87.4685 -226771.2679 22038.9570 104.7311 0.0000 26049.7489 -174208.5001 227.4989 -200258.2491 -174137.6783 228.3327 -113.3911 -76.5365 532641.7983 -9.3546 -9.1383 PRESSURE: 104600 72.1417 139.959 -35.7533 165.966 -118.401 -102.093 -44.0709 18.6857 -201.191 GPRESSURE: 104600 113.884 168.795 -18.6125 239.074 -94.6341 -138.01 -42.2603 1.27447 -153.32 PRESSAVG: 104600 101.848 -21.8289 -43.8952 8.12659 32.3669 -87.6779 -12.271 18.2356 -75.2777 GPRESSAVG: 104600 99.3809 -18.4241 -51.0231 -0.230961 34.4953 -98.1108 4.98338 18.5282 -77.2631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104600 CPU: 315.803, 0.0028946/step Wall: 315.803, 0.0028946/step, 0.000321622 hours remaining, 209.703125 MB of memory in use. ENERGY: 104600 610.6204 1741.6695 1912.7028 87.2281 -226837.4382 21942.5508 102.5006 0.0000 26260.7906 -174179.3754 229.3420 -200440.1660 -174100.7549 228.5184 -82.4838 -44.6900 532049.5326 19.6459 18.8711 PRESSURE: 104640 -192.316 -108.687 53.8383 -71.8342 -67.5166 -243.824 -63.5368 -138.95 -51.8296 GPRESSURE: 104640 -137.455 -102.577 39.3409 -64.6612 -32.5505 -165.732 -34.9009 -193.24 -40.6058 PRESSAVG: 104640 49.5696 7.33637 102.245 34.4582 -25.4244 -192.87 37.7594 -87.2323 -46.4835 GPRESSAVG: 104640 50.4227 10.1602 99.362 41.4338 -26.4617 -188.874 34.0748 -85.3359 -46.393 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104640 CPU: 315.921, 0.0029332/step Wall: 315.921, 0.0029332/step, 0.00029332 hours remaining, 209.703125 MB of memory in use. ENERGY: 104640 581.9850 1736.6769 1911.5658 94.1011 -226660.8700 21785.6106 101.7755 0.0000 26244.7389 -174204.4162 229.2018 -200449.1551 -174125.6145 228.6934 -103.8874 -70.2037 531800.9844 -7.4461 -7.4773 PRESSURE: 104680 54.0589 7.74156 132.159 67.7757 25.5942 -78.5542 10.2776 23.5116 34.8916 GPRESSURE: 104680 63.6771 51.9385 186.178 66.8298 67.3044 -98.5894 -67.3935 17.3803 92.3532 PRESSAVG: 104680 -27.3082 -103.537 -24.3367 -55.3945 5.91346 -114.222 -144.399 -9.90605 53.6392 GPRESSAVG: 104680 -29.1382 -107.845 -25.1874 -51.497 7.20377 -117.42 -150.432 -8.15022 52.9043 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104680 CPU: 316.037, 0.00290622/step Wall: 316.037, 0.00290622/step, 0.00025833 hours remaining, 209.703125 MB of memory in use. ENERGY: 104680 598.2935 1756.6793 1930.7232 104.3269 -227153.1845 22195.9990 97.1129 0.0000 26280.8877 -174189.1621 229.5175 -200470.0498 -174116.4866 229.3426 38.1816 74.4449 531620.6901 10.7481 10.3233 PRESSURE: 104720 26.9819 5.09343 85.2766 36.4122 -1.33364 17.0956 -15.5496 105.623 -145.473 GPRESSURE: 104720 62.2667 29.7027 73.0583 0.51888 22.4813 -48.7102 52.4235 57.2058 -84.2743 PRESSAVG: 104720 -41.0083 -44.7203 87.2945 6.75553 59.9589 -102.032 -23.58 -6.76601 -104.297 GPRESSAVG: 104720 -36.8472 -51.0164 85.766 10.8284 57.9799 -94.5069 -14.5776 -14.0678 -106.138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104720 CPU: 316.153, 0.0028924/step Wall: 316.153, 0.0028924/step, 0.000224964 hours remaining, 209.703125 MB of memory in use. ENERGY: 104720 587.2681 1775.0635 1913.0677 93.4970 -226724.0029 21886.3796 97.5928 0.0000 26256.1776 -174114.9566 229.3017 -200371.1342 -174034.2614 229.2246 -39.9416 0.1579 532305.0194 -28.4487 -28.3350 PRESSURE: 104760 -103.471 147.662 70.366 176.539 -82.097 99.1085 33.7548 159.871 -66.8059 GPRESSURE: 104760 -129.483 212.764 29.7922 140.206 -41.1139 58.2957 68.5058 220.126 27.9926 PRESSAVG: 104760 -17.0643 64.9046 133.744 81.7643 -27.542 90.0378 63.0274 156.399 -9.60531 GPRESSAVG: 104760 -19.3563 77.1707 138.145 75.6128 -25.2486 89.8851 47.7775 163.652 -9.13892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104760 CPU: 316.269, 0.00290964/step Wall: 316.269, 0.00290964/step, 0.000193976 hours remaining, 209.703125 MB of memory in use. ENERGY: 104760 579.3351 1802.5655 1934.7804 108.2529 -226499.2254 21813.2738 105.6285 0.0000 26087.1073 -174068.2819 227.8252 -200155.3892 -173987.7217 228.5256 -84.1245 -47.5346 531600.7371 -18.0705 -17.9146 PRESSURE: 104800 -220.482 58.0046 -2.14521 93.9238 -233.231 -7.13865 45.2073 61.4092 276.431 GPRESSURE: 104800 -204.361 125.838 -26.679 21.4517 -193.139 -58.5199 129.741 63.4228 316.073 PRESSAVG: 104800 -122.969 66.8293 -39.2116 106.645 9.90084 22.687 -26.0689 93.4283 141.478 GPRESSAVG: 104800 -121.844 62.0737 -43.824 106.835 8.05851 17.5866 -14.6192 95.342 142.945 TIMING: 104800 CPU: 316.384, 0.00286576/step Wall: 316.384, 0.00286576/step, 0.000159209 hours remaining, 209.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104800 593.6478 1778.3385 1892.5516 88.1635 -226649.7341 21830.1705 114.3825 0.0000 26301.6319 -174050.8478 229.6987 -200352.4797 -173973.3645 229.1492 -59.0938 -27.1420 531850.4326 9.4698 9.7201 PRESSURE: 104840 -143.185 -76.6662 -15.9049 -42.4767 92.7773 70.3749 52.7837 95.0428 1.47678 GPRESSURE: 104840 -151.896 -68.0152 -12.5079 -52.5272 150.844 107.697 -27.8509 117.696 44.9372 PRESSAVG: 104840 -114.539 -17.7664 -121.567 20.6292 21.938 95.3966 -57.1366 141.184 96.7889 GPRESSAVG: 104840 -116.398 -8.17538 -111.624 11.9345 17.1552 96.2024 -60.4698 138.65 103.021 TIMING: 104840 CPU: 316.5, 0.00290024/step Wall: 316.5, 0.00290024/step, 0.000128899 hours remaining, 209.703125 MB of memory in use. ENERGY: 104840 643.6699 1767.1101 1932.2775 96.1594 -226859.3188 22003.7419 113.5322 0.0000 26300.1201 -174002.7078 229.6855 -200302.8279 -173923.3073 229.4827 -16.3104 14.6284 531281.5819 1.3959 1.2595 PRESSURE: 104880 -32.3486 9.60624 -303.885 69.9748 241.035 202.74 -194.006 158.672 -75.0051 GPRESSURE: 104880 27.2427 0.32252 -289.629 46.8527 209.234 194.141 -233.502 180.677 -10.6769 PRESSAVG: 104880 -56.9551 -43.929 -104.368 11.1336 -12.7029 4.74275 -26.9239 -5.09006 105.773 GPRESSAVG: 104880 -53.7473 -45.2942 -111.432 17.9094 -11.388 9.98735 -26.1402 -4.80309 101.201 TIMING: 104880 CPU: 316.617, 0.00293154/step Wall: 316.617, 0.00293155/step, 9.77182e-05 hours remaining, 209.703125 MB of memory in use. ENERGY: 104880 599.0449 1735.6936 1910.0266 85.2916 -226903.7838 22213.6332 118.0522 0.0000 26289.5495 -173952.4922 229.5932 -200242.0417 -173868.1398 229.0449 44.5605 75.2667 531572.1517 12.0382 12.0219 PRESSURE: 104920 -84.4003 -49.8576 -307.153 0.539528 -64.5926 95.4249 -65.0191 -41.3451 -156.647 GPRESSURE: 104920 -22.5869 -26.6512 -293.815 -27.0135 -35.6375 13.993 -8.09318 -38.6381 -143.035 PRESSAVG: 104920 45.51 23.0823 -224.549 66.2498 117.227 110.537 -51.9867 18.8178 -143.66 GPRESSAVG: 104920 46.5217 17.5677 -218.264 60.4882 119.142 114.936 -56.1676 12.7646 -146.163 TIMING: 104920 CPU: 316.734, 0.00293012/step Wall: 316.734, 0.00293012/step, 6.51137e-05 hours remaining, 209.703125 MB of memory in use. ENERGY: 104920 621.5152 1717.7560 1915.2027 101.8122 -226765.3509 21967.4001 105.0414 0.0000 26374.2761 -173962.3473 230.3331 -200336.6234 -173887.1244 229.3028 -101.8798 -67.0866 532040.8698 6.3589 6.5005 PRESSURE: 104960 54.6674 -4.97442 -305.117 48.1571 64.6202 171.174 -16.0591 0.885473 168.474 GPRESSURE: 104960 46.288 2.88049 -266.148 83.3684 101.534 113.416 -14.5715 -9.22843 245.188 PRESSAVG: 104960 -2.93805 25.157 -235.965 80.242 22.3636 172.371 41.6538 27.4252 -33.0377 GPRESSAVG: 104960 -6.25054 25.124 -246.122 86.0744 23.8564 168.162 43.3709 32.5682 -31.3756 TIMING: 104960 CPU: 316.852, 0.00295495/step Wall: 316.852, 0.00295495/step, 3.28328e-05 hours remaining, 209.703125 MB of memory in use. ENERGY: 104960 646.5625 1759.1491 1910.2805 100.8418 -226876.1030 22091.3913 105.1895 0.0000 26297.7960 -173964.8924 229.6652 -200262.6883 -173884.6732 229.3142 95.9206 131.0034 531494.2842 -4.5374 -4.5899 PRESSURE: 105000 55.9966 -111.045 -222.985 -97.3025 -102.923 156.547 -2.92635 -51.2061 13.7012 GPRESSURE: 105000 93.6041 -59.3206 -277.622 -44.5915 -45.9994 123.183 32.5726 -79.2956 26.8452 PRESSAVG: 105000 -4.82027 -1.37911 -288.051 36.5886 30.9754 134.063 -30.3648 -67.5646 80.5764 GPRESSAVG: 105000 -2.39677 -1.30406 -279.456 36.5411 32.3391 129.21 -36.8262 -68.1663 76.4796 TIMING: 105000 CPU: 316.971, 0.00296929/step Wall: 316.971, 0.00296928/step, 0 hours remaining, 209.703125 MB of memory in use. ENERGY: 105000 601.1462 1771.0039 1923.1880 89.7714 -226904.3944 22026.7996 105.1054 0.0000 26413.1741 -173974.2058 230.6728 -200387.3799 -173895.9342 229.5982 -11.0750 24.8166 532373.7195 35.5771 35.4740 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 57.9779 -114.221 -221.763 -100.479 -104.505 155.773 -1.70552 -51.9802 13.8975 GPRESSURE: 105000 93.3259 -59.3249 -277.924 -44.5956 -46.1317 123.234 32.2699 -79.2451 27.3293 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 105000 601.1462 1771.0039 1923.1880 89.7714 -226904.3943 22026.7996 105.1054 0.0000 26412.3911 -173974.9887 230.6660 -200387.3798 -173896.3780 230.6660 -10.8765 24.8412 532373.7195 -10.8765 24.8412 PRESSURE: 105040 -526.122 29.8124 -159.205 -0.826301 -278.874 -116.98 -9.64867 -246.231 -334.338 GPRESSURE: 105040 -515.892 78.3263 -163.398 -59.8588 -262.549 -94.461 43.9412 -203.607 -262.105 PRESSAVG: 105040 -6.16633 7.44742 -127.499 -4.44041 -70.7326 -14.4532 51.562 -188.303 -38.8679 GPRESSAVG: 105040 -7.87964 6.36731 -126.565 -5.98556 -76.782 -8.84661 57.44 -187.401 -31.2858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105040 CPU: 317.156, 0.00292425/step Wall: 317.156, 0.00292425/step, 0.000454884 hours remaining, 209.703125 MB of memory in use. ENERGY: 105040 634.4424 1746.7237 1917.2412 93.3532 -226403.0606 21644.6538 107.7629 0.0000 26263.6987 -173995.1848 229.3674 -200258.8835 -173917.0859 230.2022 -379.7782 -346.8485 533756.2521 -38.5890 -38.6492 PRESSURE: 105080 79.4872 -17.714 149.779 -34.5085 166.14 114.527 172.3 49.042 174.146 GPRESSURE: 105080 134.661 9.16485 107.291 -62.8969 226.203 96.1169 134.696 -34.6752 167.214 PRESSAVG: 105080 -90.5042 54.7555 -69.3827 23.9862 19.2584 20.4622 17.5292 -89.2435 41.5618 GPRESSAVG: 105080 -85.4309 52.8638 -75.0057 27.3982 19.3152 18.0343 17.4653 -93.8583 35.9746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105080 CPU: 317.272, 0.00290101/step Wall: 317.272, 0.00290101/step, 0.000419035 hours remaining, 209.703125 MB of memory in use. ENERGY: 105080 604.4116 1725.2806 1914.3795 90.2577 -226842.3713 22141.9707 94.2627 0.0000 26264.3232 -174007.4852 229.3729 -200271.8084 -173931.3610 229.4433 139.9246 176.0262 532599.6552 -9.8946 -10.0471 PRESSURE: 105120 -39.2305 67.7602 13.9189 73.5346 -181.925 185.196 -82.8189 169.561 -81.3787 GPRESSURE: 105120 28.7275 33.3127 -44.5447 74.1305 -153.992 166.753 -43.2192 239.918 -69.6993 PRESSAVG: 105120 6.76687 -33.8081 99.4588 -24.1984 18.4428 194.857 59.9455 177.42 -95.8888 GPRESSAVG: 105120 3.13289 -35.5546 102.235 -23.7872 17.5788 188.162 57.7749 181.477 -90.7478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105120 CPU: 317.389, 0.00291213/step Wall: 317.389, 0.00291212/step, 0.000388283 hours remaining, 209.703125 MB of memory in use. ENERGY: 105120 605.2562 1745.1924 1925.4546 87.5046 -226710.3072 22023.3125 97.8279 0.0000 26228.3695 -173997.3895 229.0589 -200225.7590 -173920.7363 229.2041 -100.8448 -64.9879 532564.1393 -23.5597 -23.3454 PRESSURE: 105160 -114.566 -105.443 130.999 -113.049 28.9973 -10.862 35.2552 18.8379 47.2393 GPRESSURE: 105160 -32.1285 -135.196 77.817 -43.6196 77.0463 -94.7946 -3.701 21.0871 12.2169 PRESSAVG: 105160 41.6184 8.72911 112.803 0.469909 -63.2034 78.9839 -2.35745 77.7831 80.9513 GPRESSAVG: 105160 41.8639 18.6325 108.497 -9.90612 -60.6069 80.3279 8.13332 83.3245 78.1338 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105160 CPU: 317.506, 0.00294622/step Wall: 317.506, 0.00294622/step, 0.000360093 hours remaining, 209.703125 MB of memory in use. ENERGY: 105160 584.8051 1774.6653 1912.5355 99.8056 -226718.1607 22066.1760 102.4532 0.0000 26287.1403 -173890.5798 229.5721 -200177.7201 -173815.6752 229.5405 -12.7765 19.0449 532373.2193 19.7887 19.7970 PRESSURE: 105200 76.8713 -77.653 -105.605 -49.1689 -153.874 153.668 -151.343 263.946 -0.220206 GPRESSURE: 105200 87.8463 -129.117 -136.458 -52.3708 -76.0917 26.8355 -200.25 275.142 30.6164 PRESSAVG: 105200 21.7934 -78.6385 -0.124752 -78.2081 -151.947 77.4469 -58.4263 144.864 91.1298 GPRESSAVG: 105200 25.4832 -82.8412 -0.0102783 -71.1778 -148.14 79.4486 -64.1032 143.322 84.1073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105200 CPU: 317.623, 0.00292131/step Wall: 317.623, 0.00292131/step, 0.00032459 hours remaining, 209.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105200 604.4289 1744.9480 1905.7269 91.7271 -226659.6150 22038.3560 104.3961 0.0000 26342.0432 -173827.9889 230.0516 -200170.0321 -173750.4088 229.8864 -25.7409 14.1236 532819.4187 -13.0081 -12.8499 PRESSURE: 105240 -124.002 -18.9366 -50.1241 32.6858 -220.835 -25.2208 -86.9886 42.0588 12.8829 GPRESSURE: 105240 -94.6345 41.9902 -86.5151 97.0968 -152.355 24.4817 -124.457 -16.8178 32.9771 PRESSAVG: 105240 18.7154 -84.6645 42.5056 -28.9704 -117.459 -65.1941 -5.75453 24.891 42.9374 GPRESSAVG: 105240 15.5991 -83.875 46.9965 -29.2179 -121.554 -61.2165 -10.874 21.2549 51.292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105240 CPU: 317.74, 0.0029128/step Wall: 317.74, 0.0029128/step, 0.00029128 hours remaining, 209.703125 MB of memory in use. ENERGY: 105240 612.0713 1767.5664 1905.8950 100.0521 -226642.1680 22006.1086 103.0870 0.0000 26377.6253 -173769.7623 230.3624 -200147.3876 -173689.4506 230.1597 -110.6512 -71.3375 533343.7079 -18.6020 -18.2211 PRESSURE: 105280 -119.813 125.016 59.3265 163.423 75.7319 14.341 60.5976 35.2308 82.7681 GPRESSURE: 105280 -105.474 103.387 130.037 170.222 181.084 -69.6287 15.3348 52.7733 99.274 PRESSAVG: 105280 -97.8057 -6.38561 -100.926 37.0482 -17.8739 -51.4392 -117.664 -8.81623 59.8081 GPRESSAVG: 105280 -99.2063 -5.16788 -96.5744 37.4222 -17.8728 -49.7832 -120.207 -13.1516 61.6183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105280 CPU: 317.857, 0.00292076/step Wall: 317.857, 0.00292076/step, 0.000259623 hours remaining, 209.703125 MB of memory in use. ENERGY: 105280 605.4527 1752.5991 1902.8046 86.9217 -226954.3328 22243.5912 111.6343 0.0000 26455.1179 -173796.2114 231.0391 -200251.3293 -173710.8074 230.3247 12.8958 58.2945 531985.2595 -18.6238 -18.4869 PRESSURE: 105320 21.6417 -73.3519 -23.5094 -60.8169 -194.026 51.0181 39.3171 39.6895 -205.073 GPRESSURE: 105320 8.91637 -162.965 6.39106 8.49111 -71.2015 104.92 47.4191 -56.3764 -211.623 PRESSAVG: 105320 -58.2389 33.0954 -72.2275 57.8255 109.187 54.2588 -20.4984 41.6787 31.8959 GPRESSAVG: 105320 -56.6346 29.339 -86.7592 62.0899 110.99 51.5751 0.723731 50.8169 27.7394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105320 CPU: 317.974, 0.00294734/step Wall: 317.974, 0.00294734/step, 0.000229238 hours remaining, 209.703125 MB of memory in use. ENERGY: 105320 602.1219 1757.6901 1928.9404 96.0519 -226335.6708 21828.0463 99.9448 0.0000 26283.4044 -173739.4711 229.5395 -200022.8755 -173659.7099 230.6504 -125.8193 -91.3028 532836.9353 27.6145 27.3651 PRESSURE: 105360 -316.847 337.079 -231.219 357.654 186.501 22.1514 -151.211 43.6102 147.517 GPRESSURE: 105360 -294.982 303.383 -257.567 384.772 269.713 46.826 -64.377 51.7633 173.047 PRESSAVG: 105360 19.6769 110.69 -3.81065 133.85 118.247 5.26011 67.129 20.9592 -82.3566 GPRESSAVG: 105360 17.4553 103.444 2.54973 131.694 118.924 9.0147 49.9648 19.4528 -80.9393 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105360 CPU: 318.091, 0.00290925/step Wall: 318.091, 0.00290925/step, 0.00019395 hours remaining, 209.703125 MB of memory in use. ENERGY: 105360 610.3253 1747.3389 1908.0771 110.6127 -226811.9726 22274.8395 106.4646 0.0000 26283.6540 -173770.6605 229.5417 -200054.3146 -173690.2052 230.6344 5.7235 49.2594 532819.0741 18.5225 18.4798 PRESSURE: 105400 -259.084 59.5998 128.869 73.8207 3.61381 31.3483 174.332 -45.2843 -569.917 GPRESSURE: 105400 -170.791 12.8719 82.2226 84.2042 -14.5964 76.285 114.109 -16.8399 -512.118 PRESSAVG: 105400 -190.319 146.668 -123.324 165.014 222.071 86.7277 -62.3045 47.9233 -29.4367 GPRESSAVG: 105400 -188.322 160.38 -120.193 161.987 217.928 80.911 -65.9905 48.6474 -25.8003 TIMING: 105400 CPU: 318.207, 0.00291061/step Wall: 318.207, 0.00291061/step, 0.000161701 hours remaining, 209.703125 MB of memory in use. ENERGY: 105400 610.5506 1762.6897 1908.1837 97.0026 -226439.5960 21868.3555 106.0785 0.0000 26338.2370 -173748.4983 230.0184 -200086.7353 -173670.2982 230.0715 -275.1290 -232.5015 533524.0536 0.7717 1.2685 PRESSURE: 105440 -16.0781 -127.815 -182.325 -113.967 24.4479 240.219 -190.053 163.771 -273.668 GPRESSURE: 105440 24.9199 -121.215 -225.565 -73.2735 91.9472 172.595 -61.4633 196.773 -264.98 PRESSAVG: 105440 48.562 2.97568 18.0499 9.84841 -27.9344 193.161 39.0404 110.504 -87.7396 GPRESSAVG: 105440 46.3066 -0.890207 11.3878 14.4841 -21.2308 187.848 52.6338 107.575 -94.1155 TIMING: 105440 CPU: 318.323, 0.00289872/step Wall: 318.323, 0.00289872/step, 0.000128832 hours remaining, 209.703125 MB of memory in use. ENERGY: 105440 620.8276 1767.0647 1929.1227 89.1597 -226699.9830 22112.0522 97.9060 0.0000 26343.4373 -173740.4128 230.0638 -200083.8501 -173658.1712 229.8835 -88.4326 -49.3709 532790.3497 -22.3707 -23.0132 PRESSURE: 105480 -199.564 -168.519 -151.641 -163.896 -126.238 27.1 -205.352 3.00035 -222.848 GPRESSURE: 105480 -145.654 -194.127 -124.691 -163.223 -66.7772 57.2638 -268.709 3.04042 -218.814 PRESSAVG: 105480 -124.934 -13.1961 -55.9722 -10.3203 175.557 178.724 -107.209 137.418 -67.1309 GPRESSAVG: 105480 -124.918 -9.94537 -51.9155 -4.6948 176.549 187.346 -114.892 129.806 -66.0378 TIMING: 105480 CPU: 318.439, 0.00290381/step Wall: 318.439, 0.00290381/step, 9.67936e-05 hours remaining, 209.703125 MB of memory in use. ENERGY: 105480 611.2990 1734.0822 1923.2315 77.6937 -226725.5220 21941.0918 104.6910 0.0000 26520.3327 -173813.1001 231.6087 -200333.4328 -173732.3736 231.0453 -182.8833 -143.7481 532942.1443 -5.5027 -4.8022 PRESSURE: 105520 -207.421 -24.0713 57.0664 40.9524 -274.746 -11.3892 -16.9068 63.1571 -32.2619 GPRESSURE: 105520 -179.819 -39.0564 66.7285 69.9154 -227.352 -49.9072 6.69298 23.5334 12.2102 PRESSAVG: 105520 48.4002 -122.061 -12.3119 -76.0053 34.5693 82.086 -86.4794 100.29 -35.3933 GPRESSAVG: 105520 47.1085 -128.301 -9.96963 -78.7803 34.5129 88.6445 -85.2516 98.0511 -33.8222 TIMING: 105520 CPU: 318.557, 0.00294615/step Wall: 318.557, 0.00294615/step, 6.54699e-05 hours remaining, 209.703125 MB of memory in use. ENERGY: 105520 613.2891 1743.1673 1908.1666 90.4658 -226694.4548 22064.5351 101.1110 0.0000 26412.5039 -173761.2160 230.6670 -200173.7199 -173684.7556 231.1326 -171.4761 -131.6534 532648.0228 15.8587 15.9331 PRESSURE: 105560 -118.284 152.954 -269.316 185.525 52.3149 -101.515 -246.743 -59.7286 230.751 GPRESSURE: 105560 -54.1418 214.491 -271.258 126.494 82.6746 -66.9036 -164.957 -139.106 253.662 PRESSAVG: 105560 60.3475 37.9307 2.0205 91.9635 -145.164 -75.6199 -8.64116 -13.6878 76.7572 GPRESSAVG: 105560 63.4407 43.2185 6.60957 85.7732 -148.687 -76.6248 -8.54344 -15.0783 77.3699 TIMING: 105560 CPU: 318.676, 0.00295784/step Wall: 318.676, 0.00295784/step, 3.28649e-05 hours remaining, 209.703125 MB of memory in use. ENERGY: 105560 589.5782 1766.6800 1925.4712 101.7821 -226857.8001 22160.2058 98.6304 0.0000 26472.4201 -173743.0323 231.1902 -200215.4524 -173668.0695 230.3146 54.9271 94.0649 532608.0166 -2.6863 -2.6253 PRESSURE: 105600 -55.3156 82.885 -84.8864 68.2881 -77.8205 -154.877 -43.1745 -138.388 207.755 GPRESSURE: 105600 30.7141 129.294 -113.578 72.3988 -65.5032 -223.802 -81.6915 -96.7036 211.667 PRESSAVG: 105600 -118.822 145.494 -81.8972 152.9 1.19413 14.1961 -58.3036 42.8724 88.4374 GPRESSAVG: 105600 -125.585 144.703 -86.2802 153.276 6.66217 8.2546 -51.8514 53.2105 89.505 TIMING: 105600 CPU: 318.791, 0.002896/step Wall: 318.791, 0.002896/step, 0 hours remaining, 209.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105600 598.0545 1769.5928 1921.1245 105.0310 -226711.1249 22175.1062 96.2935 0.0000 26312.0961 -173733.8260 229.7901 -200045.9222 -173659.4149 230.5627 24.8729 58.9593 532992.0696 -9.7303 -9.8058 TCL: Setting parameter langevintemp to 235 TCL: Setting parameter langevinpistontemp to 235 TCL: Running for 600 steps PRESSURE: 105600 -57.5876 83.0069 -83.5248 68.4099 -80.428 -156.816 -41.8128 -140.327 207.327 GPRESSURE: 105600 30.2092 129.257 -112.974 72.3625 -65.6807 -223.231 -81.0881 -96.133 211.371 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 598.0545 1769.5928 1921.1245 105.0310 -226711.1256 22175.1064 96.2935 0.0000 26311.3152 -173734.6076 229.7833 -200045.9228 -173658.2131 229.7833 23.1040 58.6330 532992.0696 23.1040 58.6330 PRESSURE: 105640 -14.8285 89.6889 21.8182 50.8371 -271.759 7.33806 16.771 5.40337 -53.2177 GPRESSURE: 105640 33.7632 133.629 68.8544 52.0494 -243.317 54.9433 -9.55459 95.4086 -12.2566 PRESSAVG: 105640 53.2419 97.1963 -10.0197 70.0108 -141.197 -88.0002 8.0689 -83.2184 124.547 GPRESSAVG: 105640 59.3961 95.3392 -8.6428 68.351 -146.671 -92.2281 -4.11197 -84.0601 123.583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105640 CPU: 318.913, 0.00287816/step Wall: 318.913, 0.00287816/step, 0.000447713 hours remaining, 209.703125 MB of memory in use. ENERGY: 105640 600.5352 1742.5124 1920.1020 93.8662 -226689.5665 22057.5102 94.7970 0.0000 26512.1823 -173668.0613 231.5375 -200180.2436 -173591.7801 230.3260 -113.2684 -73.9369 533403.0973 12.1973 12.1027 PRESSURE: 105680 -73.1971 -29.6371 -5.1126 -87.7828 -119.649 -32.3706 14.3133 -58.6555 242.73 GPRESSURE: 105680 -68.0749 -82.7671 8.34287 -69.5177 -67.6417 -56.326 5.00417 -67.6584 280.867 PRESSAVG: 105680 -38.3053 28.1609 -7.03404 -17.3781 0.140511 28.2465 -10.2527 18.6417 -62.4394 GPRESSAVG: 105680 -35.1967 22.3155 -14.7316 -8.52962 -0.603675 34.0858 -2.87242 11.7663 -64.9998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105680 CPU: 319.029, 0.00288635/step Wall: 319.029, 0.00288635/step, 0.000416918 hours remaining, 209.703125 MB of memory in use. ENERGY: 105680 593.0655 1743.2004 1940.7204 88.7037 -226499.9631 22025.9746 97.4314 0.0000 26350.0135 -173660.8537 230.1212 -200010.8672 -173578.2082 230.6638 16.6279 48.3834 533478.0052 -33.5347 -33.6001 PRESSURE: 105720 -174.281 94.9875 30.9576 -19.3464 16.6297 149.409 3.08776 138.987 -274.139 GPRESSURE: 105720 -98.7366 106.795 -35.709 -26.2091 -5.15147 69.483 13.4264 164.794 -216.752 PRESSAVG: 105720 38.122 136.393 105.027 52.7256 114.17 84.5213 107.473 40.7873 -72.6241 GPRESSAVG: 105720 36.2914 142.46 109.831 49.7164 109.533 82.0006 103.068 46.3443 -66.1056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105720 CPU: 319.144, 0.00289415/step Wall: 319.144, 0.00289415/step, 0.000385886 hours remaining, 209.703125 MB of memory in use. ENERGY: 105720 610.6484 1797.8765 1914.2262 84.5284 -226414.3630 21829.4517 101.8326 0.0000 26427.1144 -173648.6848 230.7946 -200075.7992 -173569.0621 230.1464 -143.9301 -106.8800 533956.0026 26.5560 26.5731 PRESSURE: 105760 41.074 212.836 113.874 96.2093 -80.7111 141.891 33.377 171.723 22.7285 GPRESSURE: 105760 111.425 293.624 160.173 61.5198 -7.90654 127.713 50.009 139.716 -4.17758 PRESSAVG: 105760 -50.4894 76.6625 63.4693 -36.8133 5.70128 24.8107 5.27534 47.6459 -73.6255 GPRESSAVG: 105760 -50.5788 72.3145 70.7019 -35.5107 7.12401 31.6595 5.27926 45.4312 -74.2291 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105760 CPU: 319.26, 0.0028833/step Wall: 319.26, 0.0028833/step, 0.000352404 hours remaining, 209.703125 MB of memory in use. ENERGY: 105760 639.6257 1720.7337 1892.5071 96.2316 -226459.6230 21982.8047 92.8866 0.0000 26427.5093 -173607.3244 230.7980 -200034.8336 -173529.1934 230.0232 -5.6362 33.1136 532943.5216 -39.4712 -39.2280 PRESSURE: 105800 -159.189 -82.2285 215.879 -165.888 -251.182 119.881 77.5387 159.044 -28.4934 GPRESSURE: 105800 -86.6219 -11.1614 203.505 -264.293 -236.81 92.8662 53.958 171.033 0.665429 PRESSAVG: 105800 -5.35559 138.437 70.9875 28.1222 41.5922 191.671 -38.579 235.718 -7.38184 GPRESSAVG: 105800 -6.71923 141.327 64.095 19.8072 45.5391 183.124 -41.4589 243.361 -8.16252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105800 CPU: 319.375, 0.00287568/step Wall: 319.375, 0.00287568/step, 0.00031952 hours remaining, 209.703125 MB of memory in use. ENERGY: 105800 651.1907 1743.7416 1891.4687 94.7046 -226458.0993 21964.3807 98.5944 0.0000 26435.4322 -173578.5865 230.8672 -200014.0186 -173500.9819 230.5879 -146.2881 -107.5890 533122.6885 9.6183 10.2191 PRESSURE: 105840 78.4803 -64.5745 83.9869 -78.3014 241.095 -73.4242 -104.957 -96.2631 51.952 GPRESSURE: 105840 98.3826 -48.3057 106.446 -66.7979 287.022 -49.3946 -57.7424 -55.6669 100.169 PRESSAVG: 105840 -121.002 -0.0850269 171.666 -43.4381 7.46361 73.3471 -1.27236 74.693 80.4972 GPRESSAVG: 105840 -115.586 -2.845 175.101 -41.5669 5.20969 79.4756 -2.60832 70.9052 78.8641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105840 CPU: 319.492, 0.00292815/step Wall: 319.492, 0.00292815/step, 0.000292815 hours remaining, 209.703125 MB of memory in use. ENERGY: 105840 618.8512 1787.8460 1903.6000 97.4965 -226780.3569 22342.0982 99.7248 0.0000 26423.6704 -173507.0698 230.7645 -199930.7402 -173428.7286 230.1742 123.8425 161.8580 532819.6863 -11.0137 -10.5040 PRESSURE: 105880 -194.03 -105.728 -56.4049 -61.2625 155.961 47.6611 -159.812 -44.5729 20.1926 GPRESSURE: 105880 -131.522 -92.4261 -3.13907 -84.664 128.179 52.4237 -123.293 -53.9661 80.3337 PRESSAVG: 105880 -79.1446 -28.9007 41.4998 -8.97003 -5.60564 56.093 -106.042 -1.18027 84.8082 GPRESSAVG: 105880 -84.1656 -28.0215 39.0722 -6.0219 -0.0664934 54.111 -106.919 -6.8294 83.765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105880 CPU: 319.609, 0.00292459/step Wall: 319.609, 0.00292459/step, 0.000259964 hours remaining, 209.703125 MB of memory in use. ENERGY: 105880 610.3365 1743.1890 1909.5711 90.8503 -226212.9803 21843.7854 100.4999 0.0000 26427.1629 -173487.5854 230.7950 -199914.7482 -173409.4655 230.4752 -5.9588 25.6635 532785.7006 0.0193 -0.1557 PRESSURE: 105920 102.243 -62.1843 -55.6741 -1.23062 164.262 -2.20975 -51.7536 -110.758 120.067 GPRESSURE: 105920 105.355 -126.315 -47.4172 29.6356 239.499 -21.6185 -83.9248 -119.288 134.431 PRESSAVG: 105920 -47.8275 -20.6002 -4.65895 37.965 47.8939 66.6191 -43.8462 -28.295 -6.98484 GPRESSAVG: 105920 -47.72 -24.5937 -6.67237 33.5481 49.1956 67.3243 -39.0505 -30.8906 -8.19988 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105920 CPU: 319.726, 0.00291495/step Wall: 319.726, 0.00291495/step, 0.000226718 hours remaining, 209.703125 MB of memory in use. ENERGY: 105920 646.1024 1714.3718 1920.5820 98.6072 -226538.5260 22098.0521 99.2709 0.0000 26480.1047 -173481.4348 231.2573 -199961.5395 -173404.6914 230.6776 128.8573 159.7617 531484.9909 -2.3062 -2.2414 PRESSURE: 105960 0.90644 -256.826 -45.1834 -210.18 95.0124 -104.115 -19.5107 -174.785 66.4438 GPRESSURE: 105960 15.8274 -265.558 -74.4607 -198.103 148.501 -84.3031 10.3296 -160.132 105.949 PRESSAVG: 105960 -76.8306 -29.1034 -126.632 18.4337 92.0365 63.7513 -110.106 -31.0712 53.4677 GPRESSAVG: 105960 -75.72 -24.3856 -131.009 21.9435 88.7323 60.8174 -109.277 -28.3067 56.5621 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105960 CPU: 319.844, 0.00295707/step Wall: 319.844, 0.00295707/step, 0.000197138 hours remaining, 209.703125 MB of memory in use. ENERGY: 105960 593.5661 1713.2965 1909.8285 98.1137 -226150.6114 21851.0195 100.8497 0.0000 26393.0540 -173490.8834 230.4971 -199883.9373 -173418.0773 230.4497 54.1209 90.0925 532267.0789 22.8912 23.1914 PRESSURE: 106000 169.979 -149.738 -202.733 -90.5567 147.168 46.3263 -134.941 -16.4303 163.776 GPRESSURE: 106000 166.948 -208.983 -199.362 28.9085 223.64 5.3519 -149.494 -9.89906 196.663 PRESSAVG: 106000 -65.3001 -184.088 -184.14 -137.105 97.6662 -24.5286 -140.053 -101.483 -81.9888 GPRESSAVG: 106000 -62.4807 -176.866 -181.603 -138.281 95.488 -36.5345 -139.259 -85.6296 -82.4716 TIMING: 106000 CPU: 319.963, 0.00297451/step Wall: 319.963, 0.00297451/step, 0.000165251 hours remaining, 209.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106000 622.6931 1739.4480 1919.6868 87.2842 -226849.2043 22372.3404 98.3901 0.0000 26554.1057 -173455.2560 231.9036 -200009.3617 -173371.6588 231.0997 160.3073 195.7503 531971.9624 -16.5409 -16.4881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106040 194.803 -98.2961 -83.148 -30.3496 14.8927 -38.5072 -101.198 -71.1187 143.287 GPRESSURE: 106040 220.686 -193.399 -60.1052 -21.7547 28.484 -30.2374 -76.2263 -71.3241 207.316 PRESSAVG: 106040 -28.228 -77.2338 -157.961 -9.116 -26.6549 31.7984 -129.215 -14.9132 37.7892 GPRESSAVG: 106040 -34.305 -89.4442 -155.048 2.24211 -25.6101 41.6107 -135.572 -25.285 43.5843 TIMING: 106040 CPU: 320.101, 0.00345553/step Wall: 320.101, 0.00345553/step, 0.000153579 hours remaining, 209.828125 MB of memory in use. ENERGY: 106040 608.9655 1741.7924 1915.2794 96.2780 -226409.7640 22129.9041 94.1173 0.0000 26360.9062 -173462.5211 230.2164 -199823.4273 -173383.7536 230.5892 117.6610 152.1620 531937.8807 -5.6979 -5.4436 PRESSURE: 106080 56.4388 -69.168 26.9111 -50.3142 -226.142 56.2786 -68.4403 48.4363 176.791 GPRESSURE: 106080 94.667 -19.3047 -39.5943 -85.8085 -159.546 -58.1164 -2.27733 64.8205 181.915 PRESSAVG: 106080 -54.7154 -25.3792 -3.74504 12.6554 -23.45 42.8465 -62.7768 24.7048 77.1197 GPRESSAVG: 106080 -48.2123 -18.936 -5.83614 3.16676 -27.3946 40.1115 -62.7091 25.6764 75.3553 TIMING: 106080 CPU: 320.217, 0.00289379/step Wall: 320.217, 0.0028938/step, 9.64599e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 106080 587.5598 1737.2522 1907.6608 97.5168 -226141.7343 21832.8996 91.6647 0.0000 26445.2588 -173441.9216 230.9530 -199887.1804 -173359.4177 230.8331 2.3624 39.0120 532316.6782 -0.3485 -0.0839 PRESSURE: 106120 -114.411 -18.6995 168.134 22.1753 67.9761 34.3289 14.5709 102.36 22.8858 GPRESSURE: 106120 -123.196 -19.5506 172.467 -44.1443 91.9521 18.895 -59.3059 149.449 115.203 PRESSAVG: 106120 -121.407 -114.565 95.5565 -87.241 25.5059 5.9496 -28.8358 37.5711 66.0396 GPRESSAVG: 106120 -120.817 -109.773 100.968 -89.3593 29.4336 14.158 -21.4772 37.4269 62.3768 TIMING: 106120 CPU: 320.333, 0.00289911/step Wall: 320.333, 0.00289911/step, 6.44247e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 106120 613.8817 1754.9213 1911.3614 99.8827 -226281.0584 21860.0367 93.9582 0.0000 26546.2940 -173400.7222 231.8354 -199947.0162 -173324.3067 231.0754 -7.8498 27.9865 532487.0321 -9.9539 -9.6689 PRESSURE: 106160 -246.596 -183.518 32.1491 -144.76 -31.3081 -66.0612 -130.794 0.431959 45.3259 GPRESSURE: 106160 -237.825 -188.06 -52.9074 -51.8386 27.396 -74.0321 -101.585 -39.002 98.2902 PRESSAVG: 106160 -177.259 -77.9815 100.954 -35.824 87.9348 -60.3116 -56.6552 11.7435 103.249 GPRESSAVG: 106160 -182.27 -80.7853 105.026 -34.1262 89.0137 -63.671 -62.6913 12.1989 105.124 TIMING: 106160 CPU: 320.449, 0.00291451/step Wall: 320.449, 0.00291451/step, 3.23835e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 106160 602.2349 1726.9848 1889.8903 88.9522 -225912.6272 21783.1366 94.1809 0.0000 26305.6453 -173421.6022 229.7337 -199727.2475 -173344.3349 231.3673 -77.5261 -37.3796 533196.2584 4.6417 3.9556 PRESSURE: 106200 2.80853 13.3453 -0.318527 0.225988 -51.1219 -181.008 -76.2323 -84.5091 33.4988 GPRESSURE: 106200 13.119 -51.8186 -3.04797 22.1246 -54.9788 -196.553 -78.1272 -56.1104 141.866 PRESSAVG: 106200 -13.503 -67.4994 39.5133 -48.9203 -7.54441 -68.6971 -79.4588 6.55118 39.1651 GPRESSAVG: 106200 -20.1395 -65.3325 37.7211 -54.6652 -3.59254 -75.5656 -79.2649 15.4679 41.7589 TIMING: 106200 CPU: 320.567, 0.00294315/step Wall: 320.567, 0.00294315/step, 0 hours remaining, 209.828125 MB of memory in use. ENERGY: 106200 600.0147 1767.7417 1908.7658 97.4015 -226345.3663 21889.7242 102.7861 0.0000 26573.4345 -173405.4977 232.0724 -199978.9322 -173328.7340 230.9219 -4.9382 33.3355 532675.8104 6.0392 6.0090 TCL: Setting parameter langevintemp to 236 TCL: Setting parameter langevinpistontemp to 236 TCL: Running for 600 steps PRESSURE: 106200 6.16734 11.215 0.337802 -1.90433 -51.917 -184.715 -75.5761 -88.2151 33.9558 GPRESSURE: 106200 13.4449 -51.2921 -2.76542 22.6511 -56.0668 -196.567 -77.8448 -56.1239 141.702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 106200 600.0147 1767.7417 1908.7658 97.4015 -226345.3664 21889.7242 102.7861 0.0000 26572.6401 -173406.2922 232.0655 -199978.9323 -173326.6327 232.0655 -3.9313 33.0267 532675.8104 -3.9313 33.0267 PRESSURE: 106240 -226.459 -59.5523 -54.9283 -99.6006 -149.109 -151.308 -42.7493 -37.0086 36.4735 GPRESSURE: 106240 -170.654 -110.934 -58.153 -119.388 -127.849 -117.398 -13.1796 -38.416 64.4584 PRESSAVG: 106240 20.7492 30.8093 72.835 -13.2206 -101.303 -128.208 27.4943 -22.3639 19.8905 GPRESSAVG: 106240 27.3044 26.5089 65.6474 -3.05463 -100.657 -120.889 30.9432 -41.1227 13.0513 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106240 CPU: 320.691, 0.00292084/step Wall: 320.691, 0.00292084/step, 0.000454352 hours remaining, 209.828125 MB of memory in use. ENERGY: 106240 634.5808 1772.0580 1910.0526 91.5828 -226152.2859 21769.0271 101.4458 0.0000 26503.4633 -173370.0754 231.4613 -199873.5387 -173290.0225 231.3793 -113.0317 -78.0149 532777.7698 -20.2211 -20.1006 PRESSURE: 106280 -103.014 141.412 -59.7839 119.228 178.275 -177.248 -22.6777 -129.814 31.6573 GPRESSURE: 106280 -75.2707 143.164 -37.8213 143.101 129.004 -200.619 9.75375 -181.709 163.757 PRESSAVG: 106280 -74.6717 -7.06326 -40.7101 -41.646 -33.8245 -186.782 -8.78604 -100.986 77.0439 GPRESSAVG: 106280 -69.7845 -6.77877 -39.324 -46.1028 -38.5613 -193.248 -3.80562 -97.9235 78.159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106280 CPU: 320.807, 0.00290871/step Wall: 320.807, 0.00290871/step, 0.000420148 hours remaining, 209.828125 MB of memory in use. ENERGY: 106280 606.2872 1756.2794 1890.5558 100.2428 -226008.1472 21906.7481 98.7981 0.0000 26396.7595 -173252.4764 230.5295 -199649.2358 -173175.3009 231.5169 35.6394 72.4968 532381.0643 -10.4841 -10.0623 PRESSURE: 106320 -70.7591 -46.0923 7.03631 11.6271 -198 9.23347 109.113 -18.1874 6.13489 GPRESSURE: 106320 -32.5787 -13.5005 1.52444 114.04 -118.796 43.1492 113.44 -36.6654 -6.09308 PRESSAVG: 106320 -7.88048 22.2537 18.0173 35.6926 53.051 -137.422 84.3223 -122.15 48.1616 GPRESSAVG: 106320 -10.9037 32.2879 17.4079 28.1675 49.2345 -129.866 69.4792 -123.692 54.6242 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106320 CPU: 320.925, 0.00294307/step Wall: 320.925, 0.00294307/step, 0.000392409 hours remaining, 209.828125 MB of memory in use. ENERGY: 106320 616.2026 1762.0787 1922.4068 88.2943 -226183.1313 21945.3364 99.4819 0.0000 26562.7061 -173186.6246 231.9787 -199749.3306 -173110.4226 231.7834 -87.5414 -52.4893 532597.4006 31.1107 30.9850 PRESSURE: 106360 33.0993 -199.572 -148.678 -50.3117 92.2822 -65.5577 -56.2319 -130.692 -217.001 GPRESSURE: 106360 62.5486 -264.367 -146.065 -63.4191 126.684 -18.9001 -73.7432 -143.968 -173.671 PRESSAVG: 106360 -86.8547 -74.1252 -100.147 37.9556 61.0047 -24.7554 -7.02012 -75.4442 -70.3105 GPRESSAVG: 106360 -87.4028 -88.4157 -102.484 45.57 62.511 -38.77 5.33989 -63.1291 -71.8255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106360 CPU: 321.041, 0.00291169/step Wall: 321.041, 0.00291169/step, 0.000355874 hours remaining, 209.828125 MB of memory in use. ENERGY: 106360 626.8853 1740.3925 1910.1416 91.3284 -225768.3413 21813.7519 95.0006 0.0000 26346.2194 -173144.6217 230.0881 -199490.8411 -173064.1446 232.7243 -30.5399 5.1873 533498.9442 -32.0535 -32.2391 PRESSURE: 106400 -55.8102 -162.69 -0.708335 -100.247 -8.01065 -174.242 21.847 -252.764 15.5195 GPRESSURE: 106400 -23.2363 -198.408 20.4551 -138.984 50.527 -85.8575 64.6879 -296.674 35.7812 PRESSAVG: 106400 -26.4258 -187.008 -85.5641 -76.5882 104.589 -37.8298 -11.2162 -104.013 -46.44 GPRESSAVG: 106400 -26.0025 -178.18 -80.5953 -81.5977 102.43 -34.0153 -18.1849 -108.588 -43.9497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106400 CPU: 321.159, 0.00293531/step Wall: 321.159, 0.0029353/step, 0.000326145 hours remaining, 209.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106400 596.1881 1785.9991 1896.3542 90.3250 -225897.1206 21821.2497 95.3271 0.0000 26485.8161 -173125.8613 231.3072 -199611.6774 -173050.1367 231.3677 -16.1004 21.0240 532726.6186 10.5743 10.8259 PRESSURE: 106440 102.821 -73.4036 -44.1352 -64.1921 51.5472 147.725 -82.966 14.8291 -60.2902 GPRESSURE: 106440 113.718 -67.5091 -84.3136 -89.2518 100.495 125.722 -42.5042 -28.0891 -13.0798 PRESSAVG: 106440 -93.1887 -92.3422 -0.440281 -58.9027 99.9987 25.2936 -29.3665 -96.2917 -55.6604 GPRESSAVG: 106440 -92.5486 -104.306 14.1418 -52.341 104.774 20.2822 -31.1976 -91.0088 -62.2285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106440 CPU: 321.275, 0.00291661/step Wall: 321.275, 0.00291661/step, 0.000291661 hours remaining, 209.828125 MB of memory in use. ENERGY: 106440 620.9489 1788.6296 1895.7700 98.0724 -226309.9705 21945.6987 100.1749 0.0000 26767.8825 -173092.7936 233.7706 -199860.6761 -173015.0594 231.8100 31.3594 67.0442 532779.6773 -16.2835 -16.6676 PRESSURE: 106480 192.02 35.7066 -58.1445 -19.8166 75.7515 103.126 -124.626 12.9783 216.304 GPRESSURE: 106480 187.151 104.412 -49.1161 -76.1267 170.023 126.805 -133.241 44.843 242.74 PRESSAVG: 106480 50.4415 45.8913 22.2661 22.7648 22.3983 91.1687 -21.2885 -25.0179 -69.386 GPRESSAVG: 106480 49.6221 59.1608 7.39242 15.6931 23.5942 102.286 -22.7795 -35.1566 -69.0256 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106480 CPU: 321.393, 0.00294048/step Wall: 321.393, 0.00294048/step, 0.000261376 hours remaining, 209.828125 MB of memory in use. ENERGY: 106480 618.2260 1755.0746 1892.8153 105.9585 -226064.9362 22064.4638 104.4256 0.0000 26496.6272 -173027.3452 231.4016 -199523.9724 -172944.8041 232.2597 161.3587 199.9712 532994.8665 1.1513 1.3969 PRESSURE: 106520 197.432 -15.3719 -14.3339 -125.473 74.8598 190.286 -79.0242 127.757 222.735 GPRESSURE: 106520 200.732 28.7932 30.4801 -120.882 138.607 166.966 -111.555 54.4802 271.709 PRESSAVG: 106520 -19.6142 22.644 15.2515 -65.9717 -10.1619 84.8413 -50.1777 4.02488 72.1021 GPRESSAVG: 106520 -23.9556 21.5149 7.63892 -64.7815 -10.1574 78.6945 -42.1477 6.96498 75.1661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106520 CPU: 321.51, 0.00293663/step Wall: 321.51, 0.00293663/step, 0.000228405 hours remaining, 209.828125 MB of memory in use. ENERGY: 106520 597.2862 1743.4006 1919.0723 100.8361 -225944.0840 21901.3062 99.0044 0.0000 26590.9350 -172992.2431 232.2252 -199583.1781 -172912.1694 232.5761 165.0087 203.6827 532769.1232 14.1087 13.6844 PRESSURE: 106560 95.3954 -112.565 5.51556 -228.561 -155.611 31.2808 -28.0522 40.7984 337.509 GPRESSURE: 106560 103.938 -164.183 -53.7142 -118.798 -72.0733 10.5156 -3.74065 33.399 358.011 PRESSAVG: 106560 -17.6361 -41.06 -32.3692 -162.721 -111.766 47.2155 -80.9816 29.3304 107.198 GPRESSAVG: 106560 -14.16 -45.6567 -20.5383 -163.65 -115.368 52.2208 -86.5238 25.0128 107.76 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106560 CPU: 321.629, 0.00296291/step Wall: 321.629, 0.00296291/step, 0.000197527 hours remaining, 209.828125 MB of memory in use. ENERGY: 106560 620.8830 1763.7598 1905.6570 88.7063 -226411.0041 22218.5016 103.6888 0.0000 26719.1882 -172990.6195 233.3453 -199709.8077 -172908.2952 232.8306 92.4313 129.9585 533024.5766 -7.4013 -7.2561 PRESSURE: 106600 99.3293 56.7563 -133.912 33.4029 80.1578 73.3533 -111.488 131.552 245.372 GPRESSURE: 106600 124.063 23.0157 -165.618 101.702 105.8 97.199 -145.387 148.003 301.73 PRESSAVG: 106600 -97.6373 -60.4944 -67.4206 -124.48 -39.3951 19.3359 -76.5237 64.1496 149.826 GPRESSAVG: 106600 -97.0254 -56.5553 -71.6395 -117.94 -39.3638 16.6744 -78.9415 62.3712 149.055 TIMING: 106600 CPU: 321.746, 0.00292917/step Wall: 321.746, 0.00292917/step, 0.000162731 hours remaining, 209.828125 MB of memory in use. ENERGY: 106600 625.8362 1729.2586 1917.2458 93.7108 -226389.6963 22165.6508 100.9674 0.0000 26810.9722 -172946.0545 234.1469 -199757.0267 -172867.8100 232.3580 141.6197 177.1976 532303.6465 4.2646 4.2220 PRESSURE: 106640 -3.44008 86.216 15.2518 84.6751 -49.5231 -105.584 8.08678 -118.175 -38.5285 GPRESSURE: 106640 38.1651 76.31 40.2589 84.6612 -19.0425 -63.5 -11.7119 -113.282 2.05972 PRESSAVG: 106640 18.9202 41.535 -99.3244 38.1981 70.0557 -57.1117 -84.3821 -28.9299 32.5726 GPRESSAVG: 106640 19.3693 30.2912 -102.309 39.4623 72.7678 -54.3807 -75.3763 -23.9923 27.916 TIMING: 106640 CPU: 321.862, 0.00290857/step Wall: 321.862, 0.00290857/step, 0.00012927 hours remaining, 209.828125 MB of memory in use. ENERGY: 106640 577.9553 1747.4514 1922.4412 100.2819 -225880.8061 21868.9259 96.6792 0.0000 26660.8395 -172906.2317 232.8357 -199567.0712 -172828.7831 232.6234 -30.4972 7.0608 533901.6676 40.5162 40.0177 PRESSURE: 106680 50.1429 -132.599 -30.1456 -148.377 116.178 74.6352 -75.6267 -26.8759 32.6261 GPRESSURE: 106680 84.3806 -190.979 -45.0457 -154.587 174.723 83.698 -71.6965 -99.3629 46.3664 PRESSAVG: 106680 -75.876 -12.8795 4.63548 -24.2368 -88.0928 64.6553 -23.666 11.8816 18.594 GPRESSAVG: 106680 -76.564 -9.97542 10.4453 -23.1867 -83.3152 68.6862 -22.6786 6.88248 15.3898 TIMING: 106680 CPU: 321.981, 0.00296553/step Wall: 321.981, 0.00296553/step, 9.88511e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 106680 613.3535 1767.5420 1903.9585 94.3059 -225837.5278 21979.0966 97.2796 0.0000 26495.2917 -172886.7000 231.3900 -199381.9917 -172807.9091 232.3961 66.3158 101.8232 533624.6379 -48.4583 -48.1631 PRESSURE: 106720 -245.976 -12.6105 -29.8842 -31.0883 -124.831 -71.4574 -43.0392 -165.568 -196.981 GPRESSURE: 106720 -196.646 46.5262 -57.0504 67.9663 -64.3817 -81.2788 -44.9677 -122.16 -206.157 PRESSAVG: 106720 46.1329 56.2677 -23.0712 44.415 58.0789 46.8341 -59.4667 -60.4541 -42.1166 GPRESSAVG: 106720 43.0774 59.7691 -22.5337 44.7519 54.0279 36.5405 -62.7278 -48.7086 -36.3847 TIMING: 106720 CPU: 322.099, 0.00295817/step Wall: 322.099, 0.00295817/step, 6.57372e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 106720 627.8418 1752.7894 1931.4080 100.0077 -225666.1221 21686.7875 105.3444 0.0000 26627.3225 -172834.6208 232.5430 -199461.9433 -172754.2428 232.1374 -189.2626 -155.7285 533365.5260 20.6984 20.2402 PRESSURE: 106760 82.4867 140.299 101.421 136.876 -146.29 64.1955 13.5249 2.80701 153.961 GPRESSURE: 106760 130.031 54.0504 90.0104 120.247 -129.372 15.1577 37.735 40.3386 197.629 PRESSAVG: 106760 32.1365 58.6722 -3.96315 44.07 -27.6793 9.51864 -32.1046 -60.8679 -34.6283 GPRESSAVG: 106760 35.7826 67.5859 -17.4783 34.3472 -34.5416 26.0544 -28.304 -73.4173 -29.7305 TIMING: 106760 CPU: 322.217, 0.00294273/step Wall: 322.217, 0.00294273/step, 3.26971e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 106760 620.1030 1777.9026 1892.1632 94.5050 -225913.3981 21924.7162 99.3702 0.0000 26726.5375 -172778.1004 233.4095 -199504.6379 -172700.9860 233.2017 30.0524 66.0962 532446.7205 -10.0570 -9.4965 PRESSURE: 106800 -283.541 213.278 230.141 226.691 -306.768 -26.934 15.1612 -71.7282 -521.817 GPRESSURE: 106800 -253.82 254.931 282.255 203.096 -277.472 -33.5265 -35.3208 19.3224 -476.733 PRESSAVG: 106800 -18.2634 58.58 131.814 69.3758 -33.7992 84.3032 -36.9522 24.4827 -27.8251 GPRESSAVG: 106800 -17.5672 46.7894 149.011 74.8928 -34.26 76.8383 -51.0647 21.8474 -29.4385 TIMING: 106800 CPU: 322.334, 0.00292006/step Wall: 322.334, 0.00292006/step, 0 hours remaining, 209.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106800 640.6517 1817.8178 1902.6079 101.9379 -225462.5834 21540.4427 98.6050 0.0000 26624.0720 -172736.4485 232.5146 -199360.5205 -172658.3942 233.0114 -370.7087 -336.0087 533909.8155 -26.6292 -27.0885 TCL: Setting parameter langevintemp to 237 TCL: Setting parameter langevinpistontemp to 237 TCL: Running for 600 steps PRESSURE: 106800 -284.851 211.785 230.153 225.198 -309.758 -27.1505 15.173 -71.9447 -522.363 GPRESSURE: 106800 -252.995 254.972 282.224 203.137 -277.407 -33.9639 -35.3516 18.8849 -476.943 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 640.6517 1817.8178 1902.6079 101.9379 -225462.5831 21540.4427 98.6050 0.0000 26623.2696 -172737.2505 232.5076 -199360.5201 -172661.2466 232.5076 -372.3237 -335.7815 533909.8155 -372.3237 -335.7815 PRESSURE: 106840 -64.9083 74.8837 43.6297 95.5983 9.29886 104.689 -98.5524 88.8565 157.69 GPRESSURE: 106840 -21.5535 65.9947 47.4869 64.5698 16.479 64.0435 -142.39 115.55 205.378 PRESSAVG: 106840 -109.723 101.344 115.62 122.59 -6.83062 47.9858 -52.1911 18.0993 43.9787 GPRESSAVG: 106840 -109.079 113.784 107.207 118.785 -5.09071 42.3308 -43.9432 26.6339 40.588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106840 CPU: 322.457, 0.00292293/step Wall: 322.457, 0.00292293/step, 0.000454678 hours remaining, 209.828125 MB of memory in use. ENERGY: 106840 620.0552 1754.5064 1906.0970 87.3941 -225808.0319 21965.6514 106.3693 0.0000 26644.3211 -172723.6374 232.6915 -199367.9585 -172641.9281 232.7170 34.0269 66.7678 533310.8331 -24.1916 -24.5271 PRESSURE: 106880 -429.429 107.941 18.0441 144.32 12.0018 101.445 -64.1904 155.084 -113.351 GPRESSURE: 106880 -342.861 70.2315 30.4956 150.383 22.808 126.536 -21.5273 84.9122 -89.3555 PRESSAVG: 106880 -84.203 99.7116 28.5471 123.069 123.533 53.8406 -89.9844 63.7683 153.21 GPRESSAVG: 106880 -83.2631 95.4542 36.2903 126.247 123.491 57.0999 -96.965 63.0645 151.905 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106880 CPU: 322.574, 0.00291922/step Wall: 322.574, 0.00291922/step, 0.000421664 hours remaining, 209.828125 MB of memory in use. ENERGY: 106880 598.2330 1789.3705 1916.9723 101.1236 -225633.6980 21668.5993 110.9513 0.0000 26708.6299 -172739.8181 233.2531 -199448.4480 -172664.0123 232.9356 -176.9262 -136.4694 532813.9065 64.1800 64.0445 PRESSURE: 106920 331.644 117.761 -72.2323 147.849 427.567 117.738 -65.9036 157.822 283.328 GPRESSURE: 106920 401.896 73.9603 -171.667 129.286 486.356 134.777 -22.4201 38.0143 266.965 PRESSAVG: 106920 -115.102 42.4491 -117.808 74.4972 -15.7084 -7.6153 -137.585 58.0804 89.9526 GPRESSAVG: 106920 -114.66 41.0534 -126.135 75.7455 -15.8218 -2.64727 -124.489 50.7177 88.4522 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106920 CPU: 322.691, 0.00290882/step Wall: 322.691, 0.00290881/step, 0.000387842 hours remaining, 209.828125 MB of memory in use. ENERGY: 106920 587.6984 1751.5185 1924.1482 98.5368 -226209.2491 22374.7503 108.5919 0.0000 26684.8903 -172679.1146 233.0458 -199364.0049 -172599.2681 233.0633 347.5131 385.0723 532274.6242 -13.6193 -14.0098 PRESSURE: 106960 0.552189 196.364 -55.2346 202.183 175.243 3.39053 -46.3336 26.0248 -215.673 GPRESSURE: 106960 64.2581 113.012 -133.055 191.066 221.116 11.0762 -20.4406 9.74464 -213.647 PRESSAVG: 106960 113.729 67.0189 -155.116 72.9259 190.372 -77.1524 -140.515 -38.1438 -213.287 GPRESSAVG: 106960 115.863 67.6047 -159.854 69.5184 186.67 -82.553 -140.412 -26.4602 -212.89 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106960 CPU: 322.806, 0.00289119/step Wall: 322.806, 0.00289119/step, 0.000353368 hours remaining, 209.828125 MB of memory in use. ENERGY: 106960 609.5676 1779.2245 1914.8803 89.0015 -225430.1862 21760.7117 109.3038 0.0000 26495.8640 -172671.6327 231.3950 -199167.4967 -172595.2889 232.8663 -13.2923 23.9091 533038.6698 30.2717 29.8811 PRESSURE: 107000 148.219 -46.6344 -39.0144 -57.1992 304.401 77.5298 -35.0686 41.5673 65.6029 GPRESSURE: 107000 206.778 -12.8431 -14.0875 -33.7565 365.576 86.9533 -53.8682 30.2115 48.2136 PRESSAVG: 107000 116.347 119.804 -113.236 120.759 49.6136 -18.4658 -117.143 -42.2984 -206.756 GPRESSAVG: 107000 110.517 116.845 -100.126 126.12 57.2899 -12.6603 -125.404 -42.3378 -209.264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107000 CPU: 322.923, 0.00291909/step Wall: 322.923, 0.00291908/step, 0.000324343 hours remaining, 209.828125 MB of memory in use. ENERGY: 107000 588.1248 1809.5349 1906.3414 101.0804 -225770.7901 22081.7005 104.4783 0.0000 26488.9330 -172690.5967 231.3344 -199179.5297 -172617.7768 232.3272 172.7409 206.8557 533160.4298 -13.5986 -13.8192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 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: 107040 -135.324 166.862 -7.8309 71.3128 82.6568 72.3194 -10.5363 -24.0259 -298.009 GPRESSURE: 107040 -134.426 132.69 -55.6155 90.1686 133.908 138.52 -55.2385 -126.625 -238.907 PRESSAVG: 107040 52.6014 97.1429 -66.3896 42.0808 118.591 49.2903 -58.3387 -18.0769 -268.028 GPRESSAVG: 107040 54.9903 99.1476 -73.567 38.8742 117.805 45.9015 -55.4712 -24.8465 -269.747 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107040 CPU: 323.143, 0.00549456/step Wall: 323.143, 0.00549456/step, 0.000549456 hours remaining, 209.828125 MB of memory in use. ENERGY: 107040 600.2861 1711.5244 1912.3889 96.1352 -225450.9306 21695.6943 101.8603 0.0000 26627.1968 -172705.8445 232.5419 -199333.0413 -172626.3066 232.8042 -116.8922 -79.8086 533932.0440 -32.2786 -32.3174 PRESSURE: 107080 158.603 -8.17194 -67.6104 -82.1868 118.47 117.366 -96.9749 -45.5213 -63.8458 GPRESSURE: 107080 139.015 -5.03986 -115.741 -70.2875 162.821 221.507 -64.3677 -56.4358 4.94238 PRESSAVG: 107080 13.7714 -48.0665 -29.8292 -143.182 93.3197 27.9555 -49.2602 -94.2348 -71.652 GPRESSAVG: 107080 7.16739 -45.6879 -38.6462 -144.785 94.6309 18.8436 -47.5288 -87.9051 -66.6205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107080 CPU: 323.259, 0.00290472/step Wall: 323.259, 0.00290472/step, 0.000258197 hours remaining, 209.828125 MB of memory in use. ENERGY: 107080 587.1801 1767.7443 1919.6198 91.0757 -225874.6357 21976.6679 98.6994 0.0000 26724.8905 -172708.7581 233.3951 -199433.6486 -172629.6222 233.0501 71.0760 102.2594 532986.2839 11.8130 11.7259 PRESSURE: 107120 -51.4945 69.9 56.7862 -13.1429 -130.717 -35.3016 -42.2322 -140.911 -36.0046 GPRESSURE: 107120 -52.6565 123.085 23.5107 -69.7556 -91.8294 -24.7426 -61.0912 -130.086 41.2267 PRESSAVG: 107120 -21.9508 7.44515 22.6439 -66.2785 51.7978 40.0008 -38.3778 -103.705 -90.627 GPRESSAVG: 107120 -23.8396 -1.13879 27.2323 -60.8671 51.4603 45.6754 -32.2677 -94.4693 -88.656 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107120 CPU: 323.374, 0.00288521/step Wall: 323.374, 0.00288521/step, 0.000224405 hours remaining, 209.828125 MB of memory in use. ENERGY: 107120 632.5317 1726.1410 1905.2494 89.4263 -225742.4170 21815.1069 99.2176 0.0000 26793.0182 -172681.7261 233.9901 -199474.7443 -172601.5970 233.1310 -72.7386 -34.4198 534158.9368 -20.2600 -20.3451 PRESSURE: 107160 10.963 -5.70677 -157.734 -101.168 -59.9102 -149.964 -217.908 -165.392 -67.4526 GPRESSURE: 107160 -11.0342 62.2026 -128.913 -77.4849 -42.2964 -53.1785 -266.633 -83.0285 25.8681 PRESSAVG: 107160 -87.3701 179.884 -99.9448 95.1068 114.54 11.6361 -173.416 -45.6843 13.3343 GPRESSAVG: 107160 -83.792 184.545 -103.173 92.7798 115.867 3.48516 -178.423 -50.8682 9.01343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107160 CPU: 323.49, 0.00290022/step Wall: 323.49, 0.00290022/step, 0.000193348 hours remaining, 209.828125 MB of memory in use. ENERGY: 107160 587.8809 1751.5899 1929.4281 104.6441 -225679.6387 21722.9693 99.7457 0.0000 26808.0210 -172675.3596 234.1211 -199483.3806 -172595.8293 233.5130 -38.7999 -9.1542 533955.1886 13.5013 13.6961 PRESSURE: 107200 -52.3828 -79.9575 -92.3442 -114.776 -145.966 -131.017 -153.178 -115.976 -172.634 GPRESSURE: 107200 -5.26463 -93.2786 -62.9583 -107.129 -130.056 -174.863 -174.596 -113.369 -142.034 PRESSAVG: 107200 41.1655 23.3971 -42.3642 -44.399 -47.0377 -3.99073 -106.484 -6.79845 28.7189 GPRESSAVG: 107200 42.3418 30.5084 -38.7229 -46.3746 -54.0636 7.04962 -104.668 -13.3568 34.5238 TIMING: 107200 CPU: 323.608, 0.00294683/step Wall: 323.608, 0.00294683/step, 0.000163713 hours remaining, 209.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 107200 612.1469 1719.2595 1902.7365 87.7019 -225571.4850 21645.9969 96.1748 0.0000 26852.2807 -172655.1877 234.5076 -199507.4685 -172574.9289 234.2988 -123.6607 -92.4518 534097.1722 7.6156 7.6007 PRESSURE: 107240 45.2118 -116.992 16.3989 -42.9724 122.942 -176.12 -2.12437 -59.9077 121.352 GPRESSURE: 107240 56.1136 -117.557 -5.70673 -53.9898 182.213 -45.4469 16.4398 -126.49 151.267 PRESSAVG: 107240 12.0583 -70.2062 -47.2594 -48.1047 -2.59699 -58.3152 -89.1632 2.49218 -54.54 GPRESSAVG: 107240 10.1076 -73.7337 -48.1634 -49.1564 -0.135364 -64.8703 -90.3151 0.395431 -53.5078 TIMING: 107240 CPU: 323.725, 0.00290966/step Wall: 323.725, 0.00290966/step, 0.000129318 hours remaining, 209.828125 MB of memory in use. ENERGY: 107240 668.1926 1767.2225 1916.1932 84.4766 -226055.2696 22044.8895 105.1145 0.0000 26821.4590 -172647.7217 234.2385 -199469.1807 -172569.0461 233.7819 96.5019 129.8645 532998.1515 -15.0262 -14.5119 PRESSURE: 107280 99.6176 -151.272 13.5761 -65.6193 -212.024 -183.001 -52.8946 -12.8564 -9.36654 GPRESSURE: 107280 141.371 -129.32 9.41168 -118.675 -180.358 -189.301 -37.0627 53.8807 14.6155 PRESSAVG: 107280 119.363 -102.63 -62.0023 -11.3068 -115.784 -116.087 -99.8342 39.7549 80.8633 GPRESSAVG: 107280 113.897 -99.5139 -55.3063 -8.40951 -104.21 -103.036 -104.117 39.7323 74.4029 TIMING: 107280 CPU: 323.841, 0.0029082/step Wall: 323.841, 0.0029082/step, 9.694e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 107280 631.2329 1718.4553 1918.2384 90.6582 -225553.1243 21756.3556 103.4919 0.0000 26658.3632 -172676.3288 232.8141 -199334.6920 -172594.5976 233.4279 -40.5909 -8.1239 532966.8790 28.1474 28.0301 PRESSURE: 107320 -209.541 -49.6641 -85.2082 24.5875 -206.573 -167.135 -153.51 -66.8468 -160.857 GPRESSURE: 107320 -208.391 -99.5861 -123.321 25.8701 -131.178 -198.705 -105.975 -36.5308 -123.549 PRESSAVG: 107320 -27.0027 -195.013 52.151 -111.085 -39.2835 -199.553 -13.7279 -67.7688 -34.7519 GPRESSAVG: 107320 -19.1448 -197.306 52.7388 -112.376 -50.4815 -216.176 -16.2916 -64.2164 -32.1522 TIMING: 107320 CPU: 323.956, 0.00288161/step Wall: 323.956, 0.00288161/step, 6.40359e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 107320 612.6454 1737.5017 1904.4186 92.4432 -225133.7601 21468.5503 104.1928 0.0000 26588.1654 -172625.8428 232.2011 -199214.0081 -172552.0884 232.6056 -192.3237 -154.3725 532910.3895 -33.6794 -33.9261 PRESSURE: 107360 -58.2575 -172.884 -245.447 -107.47 -192.614 -126.47 -238.709 -69.202 77.492 GPRESSURE: 107360 2.34093 -72.1444 -265.834 -168.615 -145.42 -173.894 -238.935 -84.3346 66.7499 PRESSAVG: 107360 71.965 -48.6687 -107.287 21.2417 -104.437 -205.385 -161.073 -114.436 62.823 GPRESSAVG: 107360 71.0294 -39.0998 -110.819 10.2039 -100.238 -200.944 -158.726 -116.799 61.2218 TIMING: 107360 CPU: 324.074, 0.0029386/step Wall: 324.074, 0.0029386/step, 3.26511e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 107360 618.6696 1764.9526 1896.9947 99.4544 -225290.0062 21535.5096 106.9606 0.0000 26682.6689 -172584.7958 233.0264 -199267.4647 -172510.6831 233.1501 -57.7931 -25.4432 532711.5010 10.1171 10.6710 PRESSURE: 107400 -73.9411 9.65295 -147.451 46.2138 -55.7151 -69.1213 -83.2082 -107.689 -256.997 GPRESSURE: 107400 12.0404 36.9114 -156.177 25.7882 -95.3451 -47.7679 -85.2442 -124.858 -192.71 PRESSAVG: 107400 4.06258 -28.2969 -124.25 19.1132 37.5178 -30.0692 -63.526 -22.7485 -26.5582 GPRESSAVG: 107400 10.7604 -41.0822 -122.298 28.5571 28.9225 -36.693 -60.3401 -22.5195 -23.4072 TIMING: 107400 CPU: 324.19, 0.00290439/step Wall: 324.19, 0.00290439/step, 0 hours remaining, 209.828125 MB of memory in use. ENERGY: 107400 637.3737 1751.3381 1905.5074 100.7560 -225418.3917 21486.3084 95.0224 0.0000 26783.8530 -172658.2327 233.9100 -199442.0857 -172579.6320 233.6827 -128.8843 -92.0048 532739.8953 5.0074 5.4252 TCL: Setting parameter langevintemp to 238 TCL: Setting parameter langevinpistontemp to 238 TCL: Running for 600 steps PRESSURE: 107400 -75.071 11.2589 -144.351 47.8197 -59.7613 -72.6628 -80.109 -111.231 -252.244 GPRESSURE: 107400 11.4335 37.2382 -156.505 26.115 -95.4375 -47.1893 -85.5724 -124.28 -192.44 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 107400 637.3737 1751.3381 1905.5074 100.7560 -225418.3916 21486.3085 95.0224 0.0000 26783.0480 -172659.0375 233.9030 -199442.0855 -172579.9438 233.9030 -129.0255 -92.1479 532739.8953 -129.0255 -92.1479 PRESSURE: 107440 196.576 -16.6019 -88.049 7.15689 -214.761 74.2057 -36.0828 44.6367 -168.906 GPRESSURE: 107440 233.765 9.557 -31.9426 -50.1656 -205.841 119.659 -32.1656 70.0778 -120.148 PRESSAVG: 107440 37.9409 -54.7479 -178.676 -27.5214 32.9412 -59.1065 -133.203 -99.0372 -14.2014 GPRESSAVG: 107440 29.7274 -56.975 -176.339 -24.2187 40.5789 -43.9098 -138.968 -104.503 -13.3292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107440 CPU: 324.312, 0.00288935/step Wall: 324.312, 0.00288935/step, 0.000449455 hours remaining, 209.828125 MB of memory in use. ENERGY: 107440 623.8857 1747.1922 1933.7273 93.7475 -225443.3612 21580.5792 89.5337 0.0000 26715.0550 -172659.6406 233.3092 -199374.6956 -172573.7654 233.6144 -62.3637 -30.7413 532101.5864 18.8936 18.9924 PRESSURE: 107480 -10.2927 -41.2526 -54.4701 -45.3046 123.757 90.146 -20.2784 44.0936 -5.70759 GPRESSURE: 107480 33.08 -63.6327 -49.1694 -79.8511 182.597 33.4956 -49.536 35.6971 -4.39794 PRESSAVG: 107480 -0.122094 47.303 -133.416 64.9836 9.68384 104.428 -86.843 54.2491 -21.077 GPRESSAVG: 107480 11.9589 52.4008 -135.806 65.8414 6.13716 96.189 -85.5778 66.161 -29.5965 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107480 CPU: 324.429, 0.00292147/step Wall: 324.429, 0.00292147/step, 0.000421989 hours remaining, 209.828125 MB of memory in use. ENERGY: 107480 639.9217 1751.7090 1922.6487 94.7940 -225619.5408 21890.9626 107.7422 0.0000 26608.5373 -172603.2254 232.3790 -199211.7627 -172522.1432 232.4312 35.9190 70.4265 531908.3564 -3.8384 -3.8335 PRESSURE: 107520 -95.7568 15.0161 -19.3468 12.7671 78.292 -82.0455 -58.09 -104.536 143.602 GPRESSURE: 107520 -33.5999 63.4604 27.608 -72.2143 146.411 -44.2705 -114.848 -144.836 110.176 PRESSAVG: 107520 3.68562 -73.951 -52.6244 -78.3628 2.4881 -26.424 -53.868 -58.1326 7.04118 GPRESSAVG: 107520 -6.41112 -67.5081 -56.6913 -83.6395 9.45339 -21.9712 -54.1233 -67.2375 9.90427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107520 CPU: 324.545, 0.00290793/step Wall: 324.545, 0.00290793/step, 0.000387724 hours remaining, 209.828125 MB of memory in use. ENERGY: 107520 633.0842 1759.9829 1901.2055 92.1371 -225664.6482 21784.2572 107.6279 0.0000 26795.1420 -172591.2114 234.0086 -199386.3534 -172509.6099 232.5347 42.0458 74.3290 531696.1767 4.4050 4.3155 PRESSURE: 107560 -22.7898 -269.586 87.786 -199.689 -104.684 0.45477 98.8951 11.328 145.282 GPRESSURE: 107560 15.8032 -257.339 70.9488 -187.47 -55.1375 1.87985 52.4283 36.2559 171.154 PRESSAVG: 107560 -4.16615 -73.9033 113.565 -40.1652 -94.5936 18.3087 92.6906 17.2996 92.1973 GPRESSAVG: 107560 0.912646 -82.4799 110.888 -39.6454 -99.7427 14.4743 93.9572 21.465 93.2474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107560 CPU: 324.661, 0.00288251/step Wall: 324.661, 0.00288251/step, 0.000352307 hours remaining, 209.828125 MB of memory in use. ENERGY: 107560 592.8428 1739.9748 1909.1149 101.0557 -225460.2749 21764.5312 104.5098 0.0000 26724.0057 -172524.2400 233.3874 -199248.2457 -172438.9964 232.9111 5.9360 43.9399 532943.6537 -2.1875 -1.8609 PRESSURE: 107600 -186.566 -64.0241 0.684952 -0.562258 -128.067 60.89 18.3469 13.0189 -546.017 GPRESSURE: 107600 -148.629 -175.664 47.1811 22.9152 -159.015 74.2395 27.9495 21.4008 -457.025 PRESSAVG: 107600 -2.59957 -107.235 -98.2709 -38.0855 -96.9462 -69.7715 -85.6647 -96.2843 4.61144 GPRESSAVG: 107600 -4.81684 -105.333 -97.9181 -40.5152 -100.449 -70.0056 -87.0802 -98.8076 10.2679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107600 CPU: 324.775, 0.0028603/step Wall: 324.775, 0.0028603/step, 0.000317811 hours remaining, 209.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 107600 619.1658 1733.7798 1913.1216 90.0989 -224878.7608 21328.5513 95.5400 0.0000 26586.1046 -172512.3988 232.1831 -199098.5034 -172431.5357 233.3878 -286.8832 -254.8895 533753.3039 -31.6448 -31.6660 PRESSURE: 107640 30.2708 -48.9433 -30.1871 -11.525 39.166 -87.0419 -55.0445 -62.7205 108.995 GPRESSURE: 107640 83.6111 -79.3546 -65.3582 52.4816 57.0415 -79.5167 -115.343 -0.595163 140.459 PRESSAVG: 107640 18.9888 -69.3524 16.1401 -15.5597 55.7642 -64.4138 17.4507 -63.308 -76.3338 GPRESSAVG: 107640 20.261 -71.522 15.4935 -8.94944 58.3443 -69.3129 23.369 -66.0214 -79.7918 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107640 CPU: 324.89, 0.00288443/step Wall: 324.89, 0.00288444/step, 0.000288444 hours remaining, 209.828125 MB of memory in use. ENERGY: 107640 584.6125 1749.2002 1893.4341 89.0536 -225373.8728 21707.1947 94.8518 0.0000 26786.7822 -172468.7437 233.9356 -199255.5260 -172388.5963 232.7657 59.4771 93.7039 532776.6102 -0.5269 -0.3955 PRESSURE: 107680 14.2185 -143.637 53.3047 -121.331 117.33 61.3406 -46.7868 75.3998 -15.0363 GPRESSURE: 107680 77.4977 -183.645 128.651 -162.742 134.669 29.2018 -17.3891 6.59446 14.0993 PRESSAVG: 107680 21.9447 -140.466 -14.5845 -114.517 41.3454 -28.8297 -70.755 -11.7141 -16.2102 GPRESSAVG: 107680 21.7042 -143.836 -10.8281 -113.741 39.9636 -26.2627 -72.8971 -11.913 -13.885 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107680 CPU: 325.006, 0.00289722/step Wall: 325.006, 0.00289722/step, 0.000257531 hours remaining, 209.828125 MB of memory in use. ENERGY: 107680 624.7644 1757.9535 1925.9327 86.3260 -225190.0288 21633.3772 94.3926 0.0000 26647.5324 -172419.7500 232.7195 -199067.2824 -172343.3849 233.6601 38.8375 75.4220 533354.3306 15.6933 15.9276 PRESSURE: 107720 -63.1305 -31.1378 -29.0683 -13.1871 53.2561 -6.69315 -162.362 100.795 -31.4652 GPRESSURE: 107720 10.2612 -90.1202 -130.443 57.1959 115.468 10.5684 -169.012 82.18 -57.5046 PRESSAVG: 107720 54.0493 -85.7113 117.292 -69.0088 69.2329 118.216 -13.6109 176.022 -9.96573 GPRESSAVG: 107720 52.1851 -86.6759 121.389 -65.17 69.4123 112.58 -15.2954 188.13 -9.77542 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107720 CPU: 325.122, 0.00288764/step Wall: 325.122, 0.00288764/step, 0.000224594 hours remaining, 209.828125 MB of memory in use. ENERGY: 107720 617.8757 1774.6919 1910.8930 96.5366 -225177.5393 21666.3512 103.4596 0.0000 26643.3543 -172364.3770 232.6830 -199007.7314 -172285.8099 233.5637 -13.7799 22.7417 533816.6569 37.7722 37.2740 PRESSURE: 107760 -170.606 -21.9927 9.38044 -24.2646 -217.826 -153.244 -22.5257 4.40287 -173.685 GPRESSURE: 107760 -125.196 34.0899 -12.3188 -4.74627 -189.514 -166.173 -61.2602 35.9842 -139.776 PRESSAVG: 107760 67.443 30.4464 62.8808 44.3479 -71.016 -118.194 -24.6372 9.53327 -58.0455 GPRESSAVG: 107760 67.5501 29.1276 50.8578 40.1576 -67.3713 -109.998 -10.527 -4.31741 -61.9745 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107760 CPU: 325.238, 0.00291543/step Wall: 325.238, 0.00291543/step, 0.000194362 hours remaining, 209.828125 MB of memory in use. ENERGY: 107760 582.3004 1751.7924 1900.8981 86.0449 -224801.1671 21338.1152 112.7075 0.0000 26724.9915 -172304.3171 233.3960 -199029.3085 -172231.1968 233.5209 -187.3724 -151.4957 534312.6886 -20.5395 -20.5986 PRESSURE: 107800 -344.734 -28.3704 -130.511 -2.18747 -441.739 -101.957 -62.1483 99.013 -68.4719 GPRESSURE: 107800 -341.366 3.60264 -111.76 -16.4743 -427.582 -124.862 -67.5289 104.676 22.6497 PRESSAVG: 107800 -145.705 63.9908 -64.0446 81.6021 -88.3396 -175.294 -39.5354 4.83503 202.567 GPRESSAVG: 107800 -145.437 70.5527 -54.2201 80.6135 -89.1425 -165.226 -47.923 -0.003231 203.546 TIMING: 107800 CPU: 325.354, 0.00289338/step Wall: 325.354, 0.00289338/step, 0.000160743 hours remaining, 209.828125 MB of memory in use. ENERGY: 107800 630.9429 1759.1090 1926.6571 87.8909 -224992.3379 21421.9116 105.2385 0.0000 26812.3203 -172248.2676 234.1587 -199060.5879 -172166.4127 234.2008 -284.9816 -248.7659 534198.4612 -10.4926 -10.3447 PRESSURE: 107840 -253.873 -45.8771 -73.6256 -40.5186 -70.0557 -169.96 61.315 -57.7948 5.54912 GPRESSURE: 107840 -201.224 22.1545 -56.2532 -102.544 -92.2847 -192.796 4.37767 -18.7055 74.1787 PRESSAVG: 107840 -106.722 -38.82 -73.0272 -18.7564 -78.5901 -172.536 30.7081 -0.674923 125.292 GPRESSAVG: 107840 -102.728 -36.0882 -76.9187 -20.2436 -85.6442 -180.774 26.1932 6.29438 128.718 TIMING: 107840 CPU: 325.469, 0.00287779/step Wall: 325.469, 0.00287779/step, 0.000127902 hours remaining, 209.828125 MB of memory in use. ENERGY: 107840 605.4004 1751.7171 1891.0389 99.1681 -225222.0710 21645.3638 105.2649 0.0000 26856.6995 -172267.4184 234.5462 -199124.1178 -172182.6784 233.9517 -106.1267 -73.1101 534260.5317 -20.0069 -19.8848 PRESSURE: 107880 182.713 -17.5252 -193.661 -41.6708 14.0688 -65.8666 22.9958 -67.995 -19.1039 GPRESSURE: 107880 215.821 61.3573 -79.6174 -119.817 43.1969 -92.062 4.43408 -64.9936 31.7824 PRESSAVG: 107880 9.0495 -66.1249 -157.739 -78.2991 32.801 -109.517 22.1797 -61.0299 -29.6451 GPRESSAVG: 107880 4.73073 -72.0966 -154.035 -83.1557 39.876 -121.32 17.7024 -53.349 -31.5016 TIMING: 107880 CPU: 325.585, 0.00289272/step Wall: 325.585, 0.00289272/step, 9.64239e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 107880 610.1500 1766.2543 1906.0967 98.7822 -225542.7889 21961.5073 99.3520 0.0000 26866.5320 -172234.1144 234.6321 -199100.6464 -172156.3721 233.6613 59.2260 96.9335 533885.9090 4.0685 4.3684 PRESSURE: 107920 -105.631 -116.201 -292.635 -178.663 -149.706 -20.8999 -71.2915 -116.517 170.477 GPRESSURE: 107920 -104.637 -100.439 -270.377 -153.289 -143.853 -3.20134 -101.94 -159.722 268.46 PRESSAVG: 107920 -0.422869 -75.8098 -267.525 -108.676 -136.097 42.231 -53.0625 3.26601 65.3657 GPRESSAVG: 107920 3.66103 -70.7252 -270.084 -111.422 -140.544 53.633 -53.4411 0.728909 66.7468 TIMING: 107920 CPU: 325.701, 0.00290177/step Wall: 325.701, 0.00290177/step, 6.44837e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 107920 630.9840 1746.8984 1945.3935 100.8912 -225332.2956 21786.1679 97.7310 0.0000 26802.0791 -172222.1504 234.0692 -199024.2295 -172143.5187 233.9939 -28.2865 6.6570 534340.9438 -23.7182 -23.3786 PRESSURE: 107960 -238.942 137.369 -132.612 21.5224 18.6705 193.411 79.2015 -6.44307 -115.629 GPRESSURE: 107960 -181.835 172.955 -169.353 -35.6806 41.593 121.562 118.662 -7.72461 -81.1279 PRESSAVG: 107960 -41.8876 44.0438 -237.397 -55.8712 -1.12347 57.2966 -12.0664 -110.931 8.6868 GPRESSAVG: 107960 -50.3396 43.7799 -240.584 -49.3622 12.9997 47.8629 -0.254512 -103.782 1.81283 TIMING: 107960 CPU: 325.816, 0.00287213/step Wall: 325.816, 0.00287213/step, 3.19125e-05 hours remaining, 209.828125 MB of memory in use. ENERGY: 107960 601.5334 1773.5231 1913.4304 96.3288 -224986.4993 21614.7656 101.9533 0.0000 26722.8004 -172162.1643 233.3769 -198884.9647 -172087.8500 234.1923 -111.9669 -73.7899 534490.3878 -11.4414 -11.8424 PRESSURE: 108000 153.373 84.4734 -162.669 -0.854554 50.9635 22.6819 -23.1701 -230.838 165.459 GPRESSURE: 108000 240.64 103.446 -137.967 -37.0243 14.1962 44.9124 -42.0915 -246.154 233.267 PRESSAVG: 108000 -3.1107 -1.31894 -76.7434 -103.464 9.72667 111.469 100.112 -122.144 47.5485 GPRESSAVG: 108000 3.59298 2.19571 -72.8802 -110.463 -0.371939 116.176 95.2209 -126.997 51.392 TIMING: 108000 CPU: 325.933, 0.00291997/step Wall: 325.933, 0.00291997/step, 0 hours remaining, 209.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108000 601.5095 1770.3395 1915.2573 84.3849 -225177.7889 21793.5455 105.7467 0.0000 26799.5940 -172107.4115 234.0475 -198907.0055 -172026.2848 233.6129 123.2650 162.7010 533338.7232 18.0548 18.2044 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 155.383 84.8969 -163.062 -0.431139 53.6274 23.3446 -23.5635 -230.175 169.248 GPRESSURE: 108000 240.728 104 -137.227 -36.4705 14.2171 44.9703 -41.351 -246.095 233.658 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 601.5095 1770.3395 1915.2573 84.3849 -225177.7890 21793.5455 105.7467 0.0000 26798.7876 -172108.2179 234.0405 -198907.0056 -172030.1416 234.0405 126.0862 162.8678 533338.7232 126.0862 162.8678 PRESSURE: 108040 259.049 5.55281 -223.694 -91.3412 -320.098 90.996 -177.791 -161.697 -23.3222 GPRESSURE: 108040 214.783 27.7633 -273.603 -88.6388 -195.189 169.821 -191.192 -210.728 -4.54251 PRESSAVG: 108040 84.6523 53.2557 -157.344 -30.6576 -118.92 107.447 -63.0692 -145.318 13.5014 GPRESSAVG: 108040 84.0052 49.7309 -162.752 -22.5287 -116.138 114.629 -61.8282 -148.418 10.0587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108040 CPU: 326.154, 0.00292597/step Wall: 326.154, 0.00292597/step, 0.000455151 hours remaining, 209.953125 MB of memory in use. ENERGY: 108040 605.7153 1797.1159 1916.9184 101.4121 -225415.9616 21798.6506 100.0964 0.0000 26963.8249 -172132.2281 235.4818 -199096.0530 -172048.4392 234.9398 -28.1239 5.0174 532825.2587 -6.9220 -7.3580 PRESSURE: 108080 -196.562 105.039 -65.3685 31.1968 -210.283 129.031 -61.5505 -43.4332 143.36 GPRESSURE: 108080 -124.2 113.014 -83.8423 -51.4528 -197.528 154.129 -69.9156 -105.276 178.296 PRESSAVG: 108080 70.6158 86.4361 -84.7799 -8.02991 -72.4027 30.481 -60.7038 -184.154 17.6598 GPRESSAVG: 108080 66.6361 90.8898 -79.1734 -4.9546 -71.7017 27.8712 -61.9888 -191.13 22.2418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108080 CPU: 326.272, 0.0029437/step Wall: 326.272, 0.0029437/step, 0.000425201 hours remaining, 209.953125 MB of memory in use. ENERGY: 108080 606.1374 1775.9705 1944.2296 99.0380 -225069.6768 21605.0086 106.2262 0.0000 26848.9219 -172084.1447 234.4783 -198933.0666 -172004.6864 234.8839 -87.8284 -47.8104 532948.5711 5.2910 5.7254 LDB: ============= START OF LOAD BALANCING ============== 330.057 LDB: ============== END OF LOAD BALANCING =============== 330.057 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 330.059 PRESSURE: 108120 -90.8965 15.4052 -97.2099 51.2457 -248.952 23.4575 -110.371 -24.4801 -80.1176 GPRESSURE: 108120 -47.2624 56.8957 -119.805 96.891 -215.702 48.1271 9.95638 -102.622 -55.5928 PRESSAVG: 108120 -32.0848 -25.3913 -43.9258 -37.9394 -92.9512 40.6231 -33.5337 -75.942 92.4816 GPRESSAVG: 108120 -32.0808 -19.4826 -52.5735 -42.9821 -94.7775 37.1263 -31.2361 -63.4759 92.7903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108120 CPU: 326.391, 0.00298532/step Wall: 326.391, 0.00298532/step, 0.000398042 hours remaining, 207.648438 MB of memory in use. ENERGY: 108120 617.8051 1792.5442 1926.7674 94.7373 -224945.6815 21456.7104 97.4939 0.0000 26863.4580 -172096.1653 234.6053 -198959.6232 -172012.4259 233.9547 -139.9888 -106.1858 532535.3607 -10.8515 -11.3560 PRESSURE: 108160 -21.7352 -182.636 76.6549 -104.181 -77.8189 -137.87 -80.0704 -91.89 25.1108 GPRESSURE: 108160 23.2198 -132.626 267.079 -97.3561 -30.0922 -80.9967 -201.375 -47.5103 53.8752 PRESSAVG: 108160 7.35642 -44.1614 -80.5728 13.0121 -40.7944 35.8811 -156.704 34.8261 -2.55981 GPRESSAVG: 108160 4.61985 -57.7752 -66.5648 18.5065 -39.3534 38.3384 -165.657 35.1083 -2.08349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108160 CPU: 326.506, 0.00288197/step Wall: 326.506, 0.00288197/step, 0.000352241 hours remaining, 207.648438 MB of memory in use. ENERGY: 108160 606.5521 1790.6455 1913.5962 88.7251 -224962.2935 21567.0782 100.2648 0.0000 26810.8347 -172084.5969 234.1457 -198895.4316 -172004.0828 234.4679 -24.8145 15.6676 532985.1059 -11.9993 -12.2723 PRESSURE: 108200 -79.2369 -99.3969 93.6265 -7.65398 -124.648 1.81179 -149.301 49.2132 0.0888169 GPRESSURE: 108200 -47.5955 -47.0739 120.599 -49.7177 -86.0816 5.55875 -254.638 7.04929 38.3604 PRESSAVG: 108200 61.0218 -145.9 150.671 -60.941 -26.1811 -15.7179 -63.6967 40.6398 -35.7046 GPRESSAVG: 108200 62.184 -146.4 147.77 -65.5232 -30.995 -8.29103 -60.6446 31.935 -32.6473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108200 CPU: 326.624, 0.00293454/step Wall: 326.624, 0.00293454/step, 0.00032606 hours remaining, 207.648438 MB of memory in use. ENERGY: 108200 634.7647 1820.1230 1920.0176 98.8617 -224997.2975 21507.3659 104.3475 0.0000 26907.8599 -172003.9571 234.9930 -198911.8170 -171923.1702 234.7809 -67.9321 -31.7722 533001.8822 -0.2880 -0.4861 LDB: ============= START OF LOAD BALANCING ============== 330.351 LDB: Largest compute 4820 load 0.028975 is 25.1% of average load 0.115535 LDB: Average compute 0.001704 is 1.5% of average load 0.115535 LDB: TIME 330.353 LOAD: AVG 0.115535 MAX 0.162462 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.648 MB LDB: TIME 330.353 LOAD: AVG 0.115535 MAX 0.162462 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.648 MB LDB: TIME 330.353 LOAD: AVG 0.115535 MAX 0.162462 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 330.355 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 330.359 PRESSURE: 108240 -131.179 16.1058 131.305 54.414 -307.838 -123.651 -8.97025 -44.0048 -217.894 GPRESSURE: 108240 -143.772 26.6324 117.341 47.354 -231.554 -142.244 -12.9233 -20.8399 -170.423 PRESSAVG: 108240 -21.19 -80.9269 184.386 -11.5856 -48.4139 -73.3386 -28.6898 -13.7494 -38.2337 GPRESSAVG: 108240 -18.6368 -67.7128 186.455 -21.4478 -45.1339 -81.4135 -32.3976 -3.73888 -43.3876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108240 CPU: 326.75, 0.00314899/step Wall: 326.75, 0.00314898/step, 0.000314898 hours remaining, 209.058594 MB of memory in use. ENERGY: 108240 588.6320 1790.2615 1921.6345 98.3877 -224511.1531 21257.0071 105.8459 0.0000 26850.5348 -171898.8496 234.4924 -198749.3844 -171816.3433 235.4973 -218.9706 -181.9164 533984.1107 -35.9459 -35.7195 PRESSURE: 108280 109.545 38.9426 35.4628 27.7634 -187.681 96.847 79.7722 159.09 13.5872 GPRESSURE: 108280 157.312 68.7296 -28.7354 11.4772 -180.292 94.4989 46.8536 177.919 68.6609 PRESSAVG: 108280 43.6582 12.752 106.943 24.6176 -68.1491 -57.4466 58.0626 28.2741 20.8847 GPRESSAVG: 108280 41.8813 8.69032 107.159 34.1575 -69.1401 -54.7212 50.7611 28.1251 22.359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108280 CPU: 326.866, 0.00291783/step Wall: 326.866, 0.00291783/step, 0.000259363 hours remaining, 209.261719 MB of memory in use. ENERGY: 108280 599.6233 1780.1579 1913.0457 101.4823 -224907.0582 21634.1507 100.2353 0.0000 26893.1253 -171885.2377 234.8644 -198778.3630 -171808.6736 234.9125 -21.5162 15.2270 533156.6510 -1.2021 -1.6333 PRESSURE: 108320 118.079 28.376 26.59 -21.4962 139.378 89.1142 198.855 80.7948 83.7817 GPRESSURE: 108320 161.689 23.6505 60.9337 41.9758 178.718 127.998 156.128 34.5104 114.508 PRESSAVG: 108320 82.4764 24.6232 -84.8561 -19.3444 -23.2132 17.4935 33.2877 29.9468 9.9851 GPRESSAVG: 108320 80.383 12.4431 -86.3765 -12.594 -20.4897 13.3777 38.0442 35.0886 8.38654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108320 CPU: 326.984, 0.00293224/step Wall: 326.984, 0.00293224/step, 0.000228063 hours remaining, 209.261719 MB of memory in use. ENERGY: 108320 614.6602 1789.5642 1903.3158 94.5519 -225351.1087 21997.6968 103.7686 0.0000 27013.7349 -171833.8165 235.9177 -198847.5513 -171755.7144 235.6669 113.7462 151.6382 532424.1297 23.0828 22.7600 PRESSURE: 108360 -53.9328 -73.5731 -199.104 -97.396 -53.6782 166.61 9.84071 128.65 -198.867 GPRESSURE: 108360 25.9264 -19.6599 -211.256 -70.9989 -39.1861 188.439 3.01818 110.504 -184.613 PRESSAVG: 108360 11.4851 -10.7071 -146.633 -39.9828 59.0801 159.51 56.7978 150.952 -37.1456 GPRESSAVG: 108360 14.6016 -1.58657 -143.372 -44.6507 53.9067 164.77 63.5249 134.718 -35.4113 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108360 CPU: 327.099, 0.00289738/step Wall: 327.099, 0.00289738/step, 0.000193158 hours remaining, 209.261719 MB of memory in use. ENERGY: 108360 616.7737 1734.6126 1943.9776 94.9329 -224414.4165 21293.2820 100.9040 0.0000 26877.3177 -171752.6160 234.7263 -198629.9337 -171676.3269 235.3132 -102.1592 -65.9577 533246.3140 11.1399 11.0323 PRESSURE: 108400 -103.23 -211.444 -20.3282 -187.805 182.993 123.466 45.3389 15.3412 -83.6554 GPRESSURE: 108400 -71.1762 -144.142 -7.83374 -239.542 236.064 110.841 44.5451 39.3431 -53.3585 PRESSAVG: 108400 -21.0203 2.54852 -54.267 0.53156 59.0947 87.1465 92.9494 6.2051 -114.471 GPRESSAVG: 108400 -22.139 -6.50398 -61.9073 2.28688 62.518 86.4486 87.5794 8.01028 -117.053 TIMING: 108400 CPU: 327.217, 0.0029367/step Wall: 327.217, 0.0029367/step, 0.00016315 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108400 612.6781 1754.3497 1945.6786 97.2524 -224683.8875 21545.3353 114.1043 0.0000 26811.8499 -171802.6392 234.1546 -198614.4890 -171723.2455 234.4289 -1.2976 37.1765 532563.1656 -25.4655 -25.5580 PRESSURE: 108440 -26.6093 -145.771 76.7841 -96.0307 -29.5956 -15.5907 47.393 -137.638 67.1072 GPRESSURE: 108440 34.6431 -121.828 126.597 -67.5419 -5.03875 -55.2142 77.6123 -108.294 95.3457 PRESSAVG: 108440 9.20512 -114.126 -8.90074 -74.1039 132.109 183.304 -1.76912 57.0131 -90.1388 GPRESSAVG: 108440 12.0622 -110.358 -9.08968 -73.7233 127.076 182.735 7.9588 54.2378 -86.9213 TIMING: 108440 CPU: 327.334, 0.0029297/step Wall: 327.334, 0.0029297/step, 0.000130209 hours remaining, 209.261719 MB of memory in use. ENERGY: 108440 614.4374 1758.6601 1903.6916 93.4743 -224631.1696 21610.6774 113.0429 0.0000 26859.6713 -171677.5146 234.5722 -198537.1859 -171599.7799 235.0969 3.6341 41.6500 532900.9294 17.0585 17.4055 PRESSURE: 108480 -191.65 94.5557 -69.3467 174.687 89.4015 40.6328 -224.362 -26.0951 106.365 GPRESSURE: 108480 -152.62 40.8077 16.9659 158.565 145.75 -97.499 -255.649 83.6015 119.807 PRESSAVG: 108480 31.0826 -70.3569 171.791 -12.4452 -65.3349 50.0026 82.0247 -37.7345 21.6058 GPRESSAVG: 108480 29.828 -63.3095 173.603 -25.8087 -63.3925 45.4039 79.538 -36.0216 19.1389 TIMING: 108480 CPU: 327.452, 0.00294229/step Wall: 327.452, 0.00294228/step, 9.80761e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 108480 614.8902 1769.6998 1940.9478 90.7709 -224811.2797 21566.7599 113.8236 0.0000 27072.7320 -171641.6555 236.4329 -198714.3875 -171564.7978 235.6753 1.3724 37.6457 532391.3843 -4.2155 -4.8085 PRESSURE: 108520 93.3455 -101.361 173.617 -42.6519 -51.5354 -87.6429 -25.4543 -83.792 399.26 GPRESSURE: 108520 119.391 -140.98 91.0842 56.2067 -9.80475 -38.0591 33.0667 -165.899 437.646 PRESSAVG: 108520 -5.77004 -56.7365 71.3968 25.8056 -48.6296 -57.411 -116.477 -85.5129 54.7803 GPRESSAVG: 108520 -11.1898 -64.0021 71.661 38.789 -42.4708 -44.3853 -113.78 -81.959 53.4251 TIMING: 108520 CPU: 327.567, 0.00288536/step Wall: 327.567, 0.00288536/step, 6.41192e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 108520 581.5540 1781.8153 1916.5457 86.2459 -224845.1976 21675.2323 103.3848 0.0000 27058.8543 -171641.5653 236.3117 -198700.4196 -171565.9608 235.9121 147.0235 182.4107 531757.9998 0.1269 -0.0785 PRESSURE: 108560 173.838 -81.4487 114.358 -23.2466 16.888 121.744 -24.6021 195.405 -122.024 GPRESSURE: 108560 195.878 -84.1775 151.455 -61.3609 81.2298 189.46 -46.0239 127.019 -101.808 PRESSAVG: 108560 123.165 -3.75784 265.229 55.5074 35.5303 33.6109 79.6956 77.134 -47.6484 GPRESSAVG: 108560 122.918 -0.852254 257.49 57.523 31.8972 23.1705 81.1163 77.9092 -42.8131 TIMING: 108560 CPU: 327.683, 0.00289558/step Wall: 327.683, 0.00289558/step, 3.21731e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 108560 616.4851 1738.2599 1922.6739 93.5517 -224734.0288 21572.3098 104.2352 0.0000 27119.9684 -171566.5448 236.8454 -198686.5132 -171482.3244 235.5032 22.9007 58.4331 532737.0071 37.0156 37.3340 PRESSURE: 108600 294.681 -10.8901 204.364 64.0487 -5.33037 122.561 141.644 201.283 286.146 GPRESSURE: 108600 354.114 56.819 214.885 61.0394 -2.96148 142.685 165.196 236.609 330.356 PRESSAVG: 108600 213.767 -50.8646 192.457 4.12575 -119.772 130.554 91.3427 214.232 -0.530809 GPRESSAVG: 108600 215.497 -43.7282 189.879 -5.92189 -116.98 132.385 93.8885 212.057 -3.6734 TIMING: 108600 CPU: 327.798, 0.00287962/step Wall: 327.798, 0.00287962/step, 0 hours remaining, 209.261719 MB of memory in use. ENERGY: 108600 618.6841 1797.5022 1910.7321 78.9576 -224467.7337 21555.4385 98.5273 0.0000 26824.4677 -171583.4243 234.2647 -198407.8920 -171508.5301 235.2116 191.8323 227.1696 532243.5647 31.1548 31.6145 TCL: Setting parameter langevintemp to 240 TCL: Setting parameter langevinpistontemp to 240 TCL: Running for 600 steps PRESSURE: 108600 290.384 -9.29984 199.26 65.6392 -5.49929 122.433 136.54 201.156 287.593 GPRESSURE: 108600 353.551 56.9336 214.175 61.1543 -2.74183 142.397 164.487 236.321 330.362 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 108600 618.6841 1797.5022 1910.7321 78.9576 -224467.7344 21555.4385 98.5273 0.0000 26823.6510 -171584.2416 234.2576 -198407.8926 -171508.9544 234.2576 190.8259 227.0571 532243.5647 190.8259 227.0571 PRESSURE: 108640 -336.518 -56.7131 18.1183 -4.18403 -38.4325 64.8443 -13.1354 58.2098 -67.3626 GPRESSURE: 108640 -268.95 -85.9995 35.3158 -47.9076 37.2086 74.5647 -13.7324 80.1951 -108.555 PRESSAVG: 108640 -60.6501 -29.384 18.6976 51.8592 79.6102 71.9437 -17.585 99.9721 -3.84657 GPRESSAVG: 108640 -56.062 -39.2015 32.2239 58.6636 74.5066 74.3897 -22.4519 103.057 -2.48833 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108640 CPU: 327.921, 0.00291244/step Wall: 327.921, 0.00291244/step, 0.000453047 hours remaining, 209.261719 MB of memory in use. ENERGY: 108640 618.6806 1784.9136 1884.6820 89.9052 -224318.6490 21231.1986 97.7387 0.0000 27019.7754 -171591.7548 235.9704 -198611.5302 -171512.3400 234.9482 -147.4376 -113.4321 533604.7981 5.0378 5.3188 PRESSURE: 108680 -203.726 29.0081 62.834 77.1854 -258.168 -30.7381 144.23 3.91046 9.83147 GPRESSURE: 108680 -130.715 -13.4502 119.762 93.9828 -216.859 -71.9095 145.263 47.4227 15.3061 PRESSAVG: 108680 -98.4781 55.9292 -16.0225 94.9762 27.8376 19.9362 4.04565 22.6221 0.562546 GPRESSAVG: 108680 -99.9404 55.2952 -16.2898 92.5388 29.6624 15.9591 -1.25453 20.5071 -0.207818 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108680 CPU: 328.038, 0.00291463/step Wall: 328.038, 0.00291463/step, 0.000421002 hours remaining, 209.261719 MB of memory in use. ENERGY: 108680 600.9395 1774.0919 1907.8674 95.8643 -224275.4382 21309.1838 100.4614 0.0000 26930.3581 -171556.6718 235.1895 -198487.0299 -171474.3024 235.6413 -150.6876 -110.7559 533695.9748 -23.3593 -23.4953 PRESSURE: 108720 22.4282 61.0816 -187.224 127.384 -64.4743 -120.863 -118.896 -42.6146 -104.387 GPRESSURE: 108720 75.0686 38.9346 -205.515 114.995 -32.1729 -200.188 -129.226 -43.7026 -81.6068 PRESSAVG: 108720 105.452 -10.2813 -124.085 54.5023 -63.5255 -98.434 -26.6957 -37.0238 -2.27961 GPRESSAVG: 108720 104.538 -5.85985 -121.395 50.2559 -63.5092 -94.7343 -27.8762 -37.4661 -1.86603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108720 CPU: 328.154, 0.00291099/step Wall: 328.154, 0.00291099/step, 0.000388132 hours remaining, 209.261719 MB of memory in use. ENERGY: 108720 615.7767 1780.5502 1880.9261 89.9369 -224380.1295 21297.0753 108.3682 0.0000 27078.2841 -171529.2119 236.4814 -198607.4960 -171451.4107 235.7083 -48.8110 -12.9037 533321.0674 13.2158 13.0544 PRESSURE: 108760 62.5555 9.24471 61.4098 33.4502 -115.826 -12.8108 7.74049 25.4256 55.1533 GPRESSURE: 108760 108.566 65.0685 40.8607 -10.6594 -75.8276 -14.4186 -3.56418 -8.87683 93.1144 PRESSAVG: 108760 26.7158 39.0852 13.4999 74.988 -25.1255 -80.798 12.472 -19.1512 9.60332 GPRESSAVG: 108760 29.2955 28.9083 7.65885 84.6707 -27.0295 -85.7134 17.8185 -25.8711 8.87073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108760 CPU: 328.271, 0.00291793/step Wall: 328.271, 0.00291793/step, 0.000356635 hours remaining, 209.261719 MB of memory in use. ENERGY: 108760 638.6607 1754.3669 1901.4288 99.6693 -224613.9005 21484.5029 119.7188 0.0000 27127.6139 -171487.9392 236.9122 -198615.5531 -171413.5899 236.0541 0.6275 41.9509 532530.3098 3.7312 3.7122 PRESSURE: 108800 -210.623 146.517 52.1714 191.96 225.634 78.1214 -89.582 126.755 46.205 GPRESSURE: 108800 -145.01 153.168 110.892 142.116 284.777 128.269 -102.687 73.6271 31.2169 PRESSAVG: 108800 -132.385 91.6226 99.713 127.186 30.1534 -66.2252 -2.39228 -24.3034 121.796 GPRESSAVG: 108800 -136.009 104.317 111.109 124.602 32.5667 -65.9312 -16.9444 -11.0426 121.572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108800 CPU: 328.387, 0.00290398/step Wall: 328.387, 0.00290398/step, 0.000322665 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108800 623.9181 1762.6672 1931.1416 102.0075 -224544.4497 21492.7734 120.3090 0.0000 27067.2845 -171444.3484 236.3853 -198511.6329 -171357.5265 235.8936 20.4053 56.9948 533109.8853 6.5214 6.0431 PRESSURE: 108840 -104.029 -14.7365 82.6725 23.6405 -44.1826 -126.21 -29.1128 -131.368 -171.185 GPRESSURE: 108840 -20.6925 -116.504 62.1785 58.7428 -61.9219 -75.3666 -36.4295 -139.375 -125.201 PRESSAVG: 108840 95.6999 57.9694 78.1621 99.3164 -45.712 26.7789 -67.5672 60.2594 -34.1853 GPRESSAVG: 108840 97.9241 60.1096 65.4558 93.3752 -47.6941 26.3947 -57.7882 49.6346 -32.1355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108840 CPU: 328.504, 0.00290793/step Wall: 328.504, 0.00290793/step, 0.000290793 hours remaining, 209.261719 MB of memory in use. ENERGY: 108840 643.8656 1793.6276 1907.3806 84.8745 -224120.2327 21403.9125 103.9881 0.0000 26860.4997 -171322.0840 234.5794 -198182.5837 -171241.0070 235.4573 -106.4658 -69.2718 533717.6870 5.2675 6.0315 PRESSURE: 108880 147.274 -100.87 84.2726 -110.267 73.1538 44.9379 -19.7323 3.88803 -52.3133 GPRESSURE: 108880 182.37 -14.8703 -4.08278 -130.105 135.456 12.6377 29.2206 -4.78759 -35.821 PRESSAVG: 108880 41.9283 -21.7108 74.1612 -14.3582 -13.9372 -47.4615 -28.108 -76.5929 -80.3543 GPRESSAVG: 108880 47.1499 -22.5384 73.7766 -13.8277 -14.7731 -47.7287 -23.0693 -68.7386 -84.8696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108880 CPU: 328.62, 0.00290333/step Wall: 328.62, 0.00290333/step, 0.000258073 hours remaining, 209.261719 MB of memory in use. ENERGY: 108880 629.1919 1791.3019 1934.4993 93.1083 -224343.7338 21378.8486 105.6138 0.0000 27108.3144 -171302.8554 236.7437 -198411.1698 -171228.6476 236.1185 56.0383 94.0016 533008.0817 -17.4544 -17.4976 PRESSURE: 108920 69.6355 -34.7135 -20.2925 -41.3576 -154.08 6.29417 -126.366 -39.7026 158.894 GPRESSURE: 108920 149.341 42.4772 -23.4849 -22.3154 -115.097 22.9318 -169.666 -89.0779 155.045 PRESSAVG: 108920 37.8442 -19.1445 -20.7721 -29.3336 -43.903 72.0593 -117.214 14.7366 97.0911 GPRESSAVG: 108920 30.7779 -20.9062 -29.1309 -27.1609 -42.3014 66.2078 -116.368 5.78943 101.025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108920 CPU: 328.738, 0.00294364/step Wall: 328.738, 0.00294364/step, 0.000228949 hours remaining, 209.261719 MB of memory in use. ENERGY: 108920 624.5398 1728.4164 1936.4493 93.6165 -224261.8152 21425.3526 99.0460 0.0000 27135.4206 -171218.9740 236.9804 -198354.3946 -171139.7738 235.9312 24.8165 63.0964 532752.0160 30.3441 29.8339 PRESSURE: 108960 228.528 106.819 160.786 147.536 367.985 -15.7317 22.5914 -18.1246 -95.7843 GPRESSURE: 108960 247.696 122.795 134.063 124.461 399.814 88.257 81.6624 50.8223 -30.7301 PRESSAVG: 108960 -12.9753 54.3903 186.912 65.2477 156.396 -31.7239 50.7327 -46.2448 -62.7677 GPRESSAVG: 108960 -8.63115 48.3547 196.475 64.0166 156.746 -23.8516 50.4326 -41.5016 -67.7674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108960 CPU: 328.854, 0.0029157/step Wall: 328.854, 0.0029157/step, 0.00019438 hours remaining, 209.261719 MB of memory in use. ENERGY: 108960 634.6136 1763.6191 1910.7409 93.8652 -224398.2083 21597.1767 104.2006 0.0000 27071.1835 -171222.8087 236.4194 -198293.9922 -171146.7256 236.5436 166.9094 205.5936 532265.3936 26.8843 26.7825 PRESSURE: 109000 -235.97 -63.8763 65.2686 18.2816 104.61 44.1888 33.4167 46.1943 77.9871 GPRESSURE: 109000 -140.239 -27.7943 86.1386 -28.7075 80.7805 45.4307 74.3188 65.6917 119.933 PRESSAVG: 109000 -122.397 -2.27001 111.794 58.1266 123.406 60.2725 18.3654 61.414 89.4165 GPRESSAVG: 109000 -124.397 8.21316 107.382 52.1938 122.168 61.5582 23.0433 69.3078 93.3144 TIMING: 109000 CPU: 328.972, 0.00294439/step Wall: 328.972, 0.00294438/step, 0.000163577 hours remaining, 209.261719 MB of memory in use. ENERGY: 109000 615.2418 1786.0323 1930.9045 97.5820 -224193.4454 21341.1362 108.9103 0.0000 27095.3571 -171218.2813 236.6305 -198313.6384 -171144.5647 236.5494 -17.7910 20.1581 532917.6108 30.1418 30.3619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109040 -123.219 -165.977 -101.058 -53.7024 138.395 0.00123039 -15.4992 11.636 -184.076 GPRESSURE: 109040 -115.198 -115.438 -126.706 -62.0853 172.593 -41.2997 41.1926 -4.66249 -110.836 PRESSAVG: 109040 -152.022 -117.129 -87.817 -18.9702 137.241 17.4549 -72.1896 29.6065 -97.2825 GPRESSAVG: 109040 -155.995 -126.41 -85.3925 -12.5775 139.641 14.4534 -75.0811 35.5875 -93.6709 TIMING: 109040 CPU: 329.107, 0.00337414/step Wall: 329.107, 0.00337415/step, 0.000149962 hours remaining, 209.261719 MB of memory in use. ENERGY: 109040 604.6096 1778.7234 1930.1975 94.8266 -224120.9435 21358.8297 107.8428 0.0000 27079.5168 -171166.3971 236.4922 -198245.9139 -171093.4967 237.0538 -56.3001 -17.8136 533384.3488 -37.3545 -36.6749 PRESSURE: 109080 36.9485 -37.8169 -125.589 111.622 169.07 74.9356 -7.06789 99.7032 224.262 GPRESSURE: 109080 70.8468 58.2732 -175.943 31.213 210.558 65.9906 0.00970452 96.239 255.492 PRESSAVG: 109080 -24.7529 -30.5061 -201.476 107.137 0.665798 -23.3843 -87.2806 -2.77536 73.4604 GPRESSAVG: 109080 -20.8776 -25.5013 -206.832 107.757 -3.21043 -21.2021 -85.4151 -7.90317 72.5978 TIMING: 109080 CPU: 329.224, 0.00292121/step Wall: 329.224, 0.00292121/step, 9.73736e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 109080 619.4528 1788.3681 1925.8334 102.1519 -224485.1531 21624.4835 103.0630 0.0000 27113.2379 -171208.5624 236.7867 -198321.8004 -171128.4543 236.3343 143.4270 178.9656 532477.7195 16.4578 16.1699 PRESSURE: 109120 -105.873 39.2856 -26.1333 169.602 -16.9781 -126.181 78.9951 -176.115 200.887 GPRESSURE: 109120 -49.6862 -1.04747 -87.847 142.174 -46.4412 -151.254 91.935 -145.885 279.135 PRESSAVG: 109120 -16.7445 -84.4331 -42.708 54.5803 -4.10896 -33.6285 67.2936 -44.0892 60.0729 GPRESSAVG: 109120 -16.9739 -95.4208 -43.8547 47.5659 -0.887553 -36.473 65.7066 -54.5583 58.2546 TIMING: 109120 CPU: 329.341, 0.00293987/step Wall: 329.341, 0.00293987/step, 6.53305e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 109120 641.7482 1789.1238 1913.9043 97.0563 -224180.0052 21396.9621 105.0055 0.0000 27004.4931 -171231.7119 235.8370 -198236.2050 -171150.8427 236.3022 26.0120 61.0025 532352.2179 13.0732 13.4644 PRESSURE: 109160 262.742 -144.635 -23.7771 -77.5467 -34.1417 140.19 141.189 3.20602 63.6058 GPRESSURE: 109160 313.772 -49.0839 -59.3099 -110.419 31.8937 92.2516 150.209 49.1669 43.3983 PRESSAVG: 109160 -68.6113 -58.7833 -42.4261 43.0377 17.8933 30.9341 93.3665 -62.1187 -2.34038 GPRESSAVG: 109160 -63.7516 -55.9883 -26.3771 51.8304 15.4719 28.6132 84.8524 -63.9372 -5.52896 TIMING: 109160 CPU: 329.458, 0.00292667/step Wall: 329.458, 0.00292667/step, 3.25185e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 109160 616.2959 1803.0186 1910.9423 91.0587 -224239.3760 21537.5919 106.8892 0.0000 27024.6948 -171148.8846 236.0134 -198173.5794 -171071.6303 237.1343 97.4020 129.6879 532318.7218 -17.6862 -17.9362 PRESSURE: 109200 -31.9164 14.6505 -35.9213 -32.9994 180.575 137.763 101.715 69.8477 -241.367 GPRESSURE: 109200 -9.76482 -72.2052 -71.7687 -18.3496 216.127 169.544 100.606 31.2849 -190.664 PRESSAVG: 109200 113.143 -17.0055 -43.522 -7.74288 39.3564 53.3222 119.232 -62.6598 -244.515 GPRESSAVG: 109200 114.931 -11.038 -49.9385 -11.6703 39.1831 65.384 130.113 -60.4132 -244.456 TIMING: 109200 CPU: 329.574, 0.00288209/step Wall: 329.574, 0.00288209/step, 0 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109200 638.1215 1766.7803 1907.7943 104.8334 -224061.4097 21339.2692 112.6457 0.0000 27073.3937 -171118.5716 236.4387 -198191.9653 -171041.0642 236.4207 -30.9028 5.2327 532505.9575 -30.6717 -30.1139 TCL: Setting parameter langevintemp to 241 TCL: Setting parameter langevinpistontemp to 241 TCL: Running for 600 steps PRESSURE: 109200 -30.4204 13.126 -36.6116 -34.5237 176.309 139.523 101.025 71.6077 -243.767 GPRESSURE: 109200 -10.2044 -72.1533 -71.9745 -18.2976 216.035 169.574 100.4 31.3142 -190.985 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 638.1215 1766.7803 1907.7943 104.8334 -224061.4101 21339.2692 112.6457 0.0000 27072.5904 -171119.3752 236.4317 -198191.9656 -171040.3549 236.4317 -32.6261 4.9486 532505.9575 -32.6261 4.9486 PRESSURE: 109240 153.387 17.8331 108.647 -96.3214 -71.1658 -140.175 75.4545 -130.05 -71.9521 GPRESSURE: 109240 183.014 20.1964 161.229 -92.1113 3.40218 -124.658 -0.461984 -88.0829 -62.8177 PRESSAVG: 109240 51.9816 -6.59069 -40.0329 -90.8746 -27.8053 43.8889 28.0906 19.2587 -8.66453 GPRESSAVG: 109240 44.6049 -0.873401 -43.733 -85.6525 -25.3785 35.3375 26.936 22.3385 -3.37767 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109240 CPU: 329.697, 0.00292135/step Wall: 329.697, 0.00292135/step, 0.000454433 hours remaining, 209.261719 MB of memory in use. ENERGY: 109240 590.4523 1779.1107 1920.8461 98.5380 -224117.0229 21312.3988 108.7654 0.0000 27156.9129 -171149.9986 237.1681 -198306.9115 -171061.8301 236.6989 3.4230 41.1995 532442.0514 5.1706 5.2829 PRESSURE: 109280 371.589 -12.8751 103.523 -64.8347 103.701 -111.522 -3.08308 22.0729 -54.4496 GPRESSURE: 109280 399.071 -8.23745 99.1038 -67.9721 146.955 -175.382 103.263 72.345 2.56144 PRESSAVG: 109280 87.8328 43.638 59.4986 -38.9598 0.12886 -137.562 -20.3987 -51.4712 -102.775 GPRESSAVG: 109280 91.9137 38.2386 60.7876 -37.2784 -3.44288 -141.551 -27.43 -48.7747 -103.068 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109280 CPU: 329.813, 0.00289285/step Wall: 329.813, 0.00289285/step, 0.000417856 hours remaining, 209.261719 MB of memory in use. ENERGY: 109280 616.6450 1788.9632 1910.0047 93.8219 -224225.1835 21457.1868 101.1507 0.0000 27145.7008 -171111.7103 237.0702 -198257.4112 -171039.0873 236.5263 140.2801 182.8626 532116.6906 -4.9377 -4.8656 PRESSURE: 109320 -194.704 83.7706 138.475 62.1595 -222.596 -9.60477 -11.1542 51.153 -190.016 GPRESSURE: 109320 -196.776 152.093 172.846 -2.57966 -141.674 -124.484 35.902 61.2406 -160.25 PRESSAVG: 109320 73.3012 -24.3407 179.775 -63.284 -80.5902 -41.2462 52.9906 56.2133 24.1116 GPRESSAVG: 109320 73.1499 -23.7192 179.257 -68.0318 -76.9852 -45.6085 55.1983 55.8892 20.7953 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109320 CPU: 329.928, 0.00288306/step Wall: 329.928, 0.00288306/step, 0.000384408 hours remaining, 209.261719 MB of memory in use. ENERGY: 109320 626.3430 1790.9207 1922.3486 97.4507 -224013.5900 21242.2729 98.2029 0.0000 27082.8346 -171153.2168 236.5211 -198236.0514 -171070.5822 236.4988 -202.4389 -166.2332 533252.6405 5.6075 5.6533 PRESSURE: 109360 -63.1394 -286.469 275.613 -240.502 -184.611 -51.2357 141.197 -57.6097 -98.6649 GPRESSURE: 109360 -76.6907 -194.73 217.64 -262.362 -156.649 -41.0587 85.8804 -73.6441 -0.885747 PRESSAVG: 109360 7.08618 -67.4828 151.007 -47.0206 -91.0751 -43.4182 0.227226 -14.3091 -14.6741 GPRESSAVG: 109360 7.56599 -67.3074 147.634 -41.9977 -93.3105 -30.7832 7.84923 -22.9576 -14.5667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109360 CPU: 330.044, 0.00289268/step Wall: 330.044, 0.00289268/step, 0.00035355 hours remaining, 209.261719 MB of memory in use. ENERGY: 109360 629.1858 1769.6415 1908.8964 99.9971 -223915.2790 21142.7382 100.4276 0.0000 27088.7735 -171175.6188 236.5730 -198264.3923 -171094.8434 236.5698 -115.4717 -78.0751 533072.0186 -32.8877 -33.4371 PRESSURE: 109400 -188.269 -154.435 93.2755 -37.3919 -191.498 276.419 36.1649 220.256 137.699 GPRESSURE: 109400 -143 -56.9137 55.5388 -115.762 -126.99 222.008 26.0449 203.905 137.991 PRESSAVG: 109400 60.2414 -0.600638 60.431 80.1005 -100.993 85.7059 -48.343 37.2127 124.281 GPRESSAVG: 109400 56.9642 -7.24459 61.6103 82.4973 -99.8059 80.6594 -58.8829 45.0577 125.702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109400 CPU: 330.16, 0.00289348/step Wall: 330.16, 0.00289348/step, 0.000321497 hours remaining, 209.261719 MB of memory in use. ENERGY: 109400 647.0139 1742.2778 1938.6962 101.8175 -223706.6966 21118.5968 112.2006 0.0000 26935.2444 -171110.8495 235.2322 -198046.0939 -171031.6844 236.8762 -80.6894 -43.9997 532526.0375 27.8431 27.6201 PRESSURE: 109440 -64.7599 -34.7806 -189.031 83.8166 133.446 -101.983 -82.0742 -125.836 183.333 GPRESSURE: 109440 -25.3105 -23.0754 -287.311 82.3262 148.321 -181.692 -57.3077 -91.2482 230.938 PRESSAVG: 109440 -115.172 -101.039 3.54035 25.7819 38.8443 68.4527 39.3795 35.0218 167.877 GPRESSAVG: 109440 -111.924 -101.051 5.03496 17.6026 32.3026 76.5387 43.4428 31.8507 169.572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109440 CPU: 330.276, 0.00290949/step Wall: 330.276, 0.00290949/step, 0.000290949 hours remaining, 209.261719 MB of memory in use. ENERGY: 109440 612.0389 1774.4468 1926.8758 97.8343 -224217.2172 21526.6450 108.6699 0.0000 27143.5073 -171027.1994 237.0510 -198170.7067 -170951.9339 236.7580 84.0064 117.9827 532361.7554 30.5163 29.9837 PRESSURE: 109480 69.5352 -11.6859 -124.902 105.14 -229.677 99.7353 -17.6921 36.2908 108.049 GPRESSURE: 109480 162.847 -3.09748 -189.232 101.008 -202.972 81.897 -84.2589 48.8056 92.4029 PRESSAVG: 109480 -16.9661 -95.0384 -267.67 24.6695 -49.5698 118.191 -142.033 62.7819 114.967 GPRESSAVG: 109480 -19.0567 -87.3091 -263.216 27.8581 -40.2011 111.118 -142.12 64.8932 108.896 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109480 CPU: 330.392, 0.00289044/step Wall: 330.392, 0.00289044/step, 0.000256928 hours remaining, 209.261719 MB of memory in use. ENERGY: 109480 611.6395 1777.8605 1928.2382 98.6844 -223846.6403 21234.6332 112.4872 0.0000 27092.2908 -170990.8065 236.6037 -198083.0973 -170915.5626 236.8695 -17.3643 17.4261 533305.3248 16.1438 16.5460 PRESSURE: 109520 283.618 0.127751 85.1621 34.8434 121.307 47.8191 130.94 44.6537 -232.83 GPRESSURE: 109520 287.209 53.9002 46.8689 20.0346 146.15 13.1534 161.368 12.0568 -144.58 PRESSAVG: 109520 -9.85061 -72.7262 -54.0696 6.94207 -24.3294 108.525 2.77036 80.6217 -46.4964 GPRESSAVG: 109520 -11.5591 -76.0271 -59.58 -2.36834 -28.8042 100.301 14.9053 86.3656 -40.2634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109520 CPU: 330.508, 0.00291337/step Wall: 330.508, 0.00291337/step, 0.000226596 hours remaining, 209.261719 MB of memory in use. ENERGY: 109520 648.9419 1782.6655 1934.8132 96.7609 -224077.3444 21405.3733 97.2098 0.0000 27142.8814 -170968.6983 237.0455 -198111.5797 -170891.2134 237.8822 57.3652 96.2595 533688.5498 -26.8921 -26.8756 PRESSURE: 109560 15.4003 56.2517 -68.0651 56.772 -96.0923 10.0711 -2.41003 89.4097 160.542 GPRESSURE: 109560 53.1828 33.5644 -101.812 -25.0934 -67.8088 -107.166 18.695 216.792 212.6 PRESSAVG: 109560 23.729 -20.5143 -8.44771 -8.60299 71.4062 62.6162 42.4808 91.1082 -1.96583 GPRESSAVG: 109560 24.5592 -20.6103 -8.61707 -4.92784 77.0358 62.6361 30.2145 96.6595 -8.09524 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109560 CPU: 330.625, 0.00291861/step Wall: 330.625, 0.00291861/step, 0.000194574 hours remaining, 209.261719 MB of memory in use. ENERGY: 109560 601.9616 1731.2443 1928.1230 89.1065 -224089.8224 21456.8002 100.5840 0.0000 27189.8654 -170992.1373 237.4559 -198182.0028 -170917.3709 236.9160 26.6165 65.9915 533144.5287 31.0565 31.1666 PRESSURE: 109600 -49.1432 90.526 78.7541 124.931 -215.777 -243.532 169.036 -143.008 -139.124 GPRESSURE: 109600 -101.591 105.66 23.8981 131.248 -129.545 -261.309 191.858 -197.653 -55.114 PRESSAVG: 109600 -98.8625 30.1761 22.4872 45.3035 -11.8157 -183.05 104.99 -105.737 -48.1925 GPRESSAVG: 109600 -96.6588 27.7136 26.4053 54.9762 -17.2545 -179.253 102.059 -113.817 -45.9303 TIMING: 109600 CPU: 330.742, 0.00292977/step Wall: 330.742, 0.00292977/step, 0.000162765 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109600 621.7893 1765.8418 1941.3527 96.2765 -223545.9115 21104.9405 101.8354 0.0000 27034.0592 -170879.8162 236.0952 -197913.8753 -170801.2715 237.1382 -134.6814 -95.4168 533911.2544 -52.9569 -53.2812 PRESSURE: 109640 -204.394 56.6713 -166.853 87.896 160.628 -95.1417 -36.7185 45.5408 171.296 GPRESSURE: 109640 -171.841 8.02889 -181.104 100.459 191.326 -20.2626 -38.6053 60.2989 225.272 PRESSAVG: 109640 -120.65 -53.7187 -27.6548 -20.7527 117.623 -135.476 76.2717 -1.86773 163.411 GPRESSAVG: 109640 -123.283 -48.2867 -36.658 -24.3811 123.714 -126.568 79.7327 3.70457 160.194 TIMING: 109640 CPU: 330.86, 0.00293724/step Wall: 330.86, 0.00293724/step, 0.000130544 hours remaining, 209.261719 MB of memory in use. ENERGY: 109640 629.0629 1758.2227 1927.2467 108.4130 -224087.8551 21440.1082 103.2760 0.0000 27192.1104 -170929.4153 237.4755 -198121.5257 -170853.2257 236.5917 42.5099 81.5856 533197.7968 53.4617 53.5415 PRESSURE: 109680 -437.729 -130.086 -163.998 -111.506 -118.442 -89.3404 -24.505 -1.19507 -239.482 GPRESSURE: 109680 -454.364 -128.491 -125.264 -83.6094 -18.609 -152.809 -38.4499 9.50118 -203.446 PRESSAVG: 109680 -266.965 8.05735 -209.858 34.9012 74.0493 -141.12 -57.5096 -23.7969 106.318 GPRESSAVG: 109680 -266.875 -3.80101 -201.987 34.6598 73.4211 -147.613 -61.5963 -32.9589 107.233 TIMING: 109680 CPU: 330.976, 0.00290408/step Wall: 330.976, 0.00290408/step, 9.68027e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 109680 629.8234 1781.4566 1921.9840 90.7312 -223458.7255 20954.9619 102.1726 0.0000 27116.3819 -170861.2140 236.8141 -197977.5958 -170779.3350 236.8484 -265.2177 -225.4731 533945.5669 -28.8660 -28.7402 PRESSURE: 109720 -246.105 19.6651 -117.508 24.2323 4.85226 -88.0109 -7.43058 -59.542 -3.55399 GPRESSURE: 109720 -198.688 -46.725 -76.1356 62.5675 26.2848 -86.9448 -56.2691 -4.55588 47.0103 PRESSAVG: 109720 23.6811 20.1831 -227.174 21.3731 22.5122 32.7918 -100.276 97.3457 22.776 GPRESSAVG: 109720 22.9951 30.006 -232.565 26.0426 15.5147 25.2837 -94.0545 107.979 29.8015 TIMING: 109720 CPU: 331.095, 0.00297446/step Wall: 331.095, 0.00297446/step, 6.60991e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 109720 626.9363 1753.4472 1915.8668 96.6185 -223596.5841 21193.2931 101.1907 0.0000 27135.9371 -170773.2942 236.9849 -197909.2314 -170695.6965 236.8512 -81.6022 -41.7975 533537.4142 22.9898 22.7705 PRESSURE: 109760 -176.188 -36.3892 -180.328 8.65848 -210.493 -54.4871 -151.857 -73.7129 -301.026 GPRESSURE: 109760 -93.1509 -77.5654 -170.096 37.299 -219.915 -66.3919 -207.126 3.93721 -250.7 PRESSAVG: 109760 30.8078 -27.677 -61.7962 -5.80067 18.4157 -3.36842 9.50849 -3.90815 79.8999 GPRESSAVG: 109760 31.1241 -34.2674 -55.8015 -14.3797 25.4778 2.97321 9.75989 -9.40271 73.2038 TIMING: 109760 CPU: 331.212, 0.00292591/step Wall: 331.212, 0.00292591/step, 3.25101e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 109760 624.2563 1822.1261 1929.9305 104.5145 -223271.9969 20823.9146 101.9395 0.0000 27138.5124 -170726.8030 237.0074 -197865.3154 -170645.5278 237.3595 -229.2354 -187.9220 533658.4799 43.0411 43.2686 PRESSURE: 109800 -205.685 28.9295 -44.6229 40.3991 -2.30119 -37.8649 -103.271 -134.251 -93.7003 GPRESSURE: 109800 -181.024 85.2639 8.87915 -61.3931 42.3117 36.352 -137.625 -175.049 -52.7281 PRESSAVG: 109800 -10.3616 -3.10487 -21.9501 24.2542 77.4869 71.1059 -45.3396 8.77688 -69.2691 GPRESSAVG: 109800 -11.2718 7.75178 -19.6937 32.398 70.3395 74.3091 -47.1344 6.91996 -63.1093 TIMING: 109800 CPU: 331.33, 0.00295059/step Wall: 331.33, 0.00295059/step, 0 hours remaining, 209.261719 MB of memory in use. ENERGY: 109800 643.4610 1802.0035 1929.2851 93.0606 -223853.8024 21332.8685 106.2936 0.0000 27281.7657 -170665.0644 238.2584 -197946.8300 -170583.4313 237.9937 -100.5620 -63.8133 533263.0651 -0.7146 -1.3472 TCL: Setting parameter langevintemp to 242 TCL: Setting parameter langevinpistontemp to 242 TCL: Running for 600 steps PRESSURE: 109800 -206.348 27.7037 -43.7656 39.1731 -1.0152 -33.4285 -102.413 -129.814 -93.6469 GPRESSURE: 109800 -180.917 85.3316 8.75103 -61.3255 42.0366 36.6242 -137.753 -174.777 -52.2397 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 109800 643.4610 1802.0035 1929.2851 93.0606 -223853.8026 21332.8686 106.2936 0.0000 27280.9413 -170665.8888 238.2512 -197946.8302 -170585.4847 238.2512 -100.3367 -63.7067 533263.0651 -100.3367 -63.7067 PRESSURE: 109840 96.1883 123.603 125.52 58.8527 -48.5056 91.3311 129.257 39.4677 -240.04 GPRESSURE: 109840 118.823 48.6858 82.7182 19.8304 16.5019 98.4217 188.23 -59.4556 -209.583 PRESSAVG: 109840 121.86 94.1974 -8.96364 78.0216 -38.4585 61.1508 -51.7934 -7.59353 -53.5749 GPRESSAVG: 109840 124.079 93.4908 -17.1336 69.3891 -33.981 56.8583 -47.3731 -7.14124 -59.5721 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109840 CPU: 331.454, 0.0029359/step Wall: 331.454, 0.0029359/step, 0.000456695 hours remaining, 209.261719 MB of memory in use. ENERGY: 109840 632.7155 1816.2620 1934.2677 90.6105 -223872.3748 21355.8756 98.6779 0.0000 27256.7668 -170687.1988 238.0401 -197943.9656 -170601.5988 238.3106 -64.1193 -24.7527 533940.4021 9.9421 10.1753 PRESSURE: 109880 -4.78061 138.655 28.0023 -1.71018 -75.9712 42.4454 55.1874 0.91278 -271.399 GPRESSURE: 109880 68.9149 132.305 117.299 -44.8712 -39.3896 106.211 -15.7897 -32.9638 -279.968 PRESSAVG: 109880 -53.4083 124.907 103.53 22.5988 36.2856 40.5996 125.357 -5.36287 -54.9839 GPRESSAVG: 109880 -49.151 113.562 105.494 28.7054 27.576 40.8078 125.187 -5.80064 -50.7506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109880 CPU: 331.571, 0.00292791/step Wall: 331.571, 0.00292791/step, 0.00042292 hours remaining, 209.261719 MB of memory in use. ENERGY: 109880 616.4986 1833.0159 1933.3301 85.0145 -223939.2805 21304.1669 104.6471 0.0000 27399.4289 -170663.1786 239.2860 -198062.6075 -170585.1682 237.9698 -117.3835 -83.4811 533637.7733 -24.0356 -24.1085 PRESSURE: 109920 -4.39201 91.6264 -5.02917 -11.7667 86.6549 -99.7233 -3.81336 -105.461 66.4396 GPRESSURE: 109920 47.6973 67.3408 57.4911 -74.9669 141.859 -187.127 -38.4753 -27.1051 75.4737 PRESSAVG: 109920 82.3809 134.396 6.53379 -4.77713 -10.6753 -52.6648 25.7878 -64.1523 8.83602 GPRESSAVG: 109920 79.9614 138.494 8.62707 0.331881 -7.62991 -51.1069 23.3928 -55.8169 8.21011 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109920 CPU: 331.688, 0.00292521/step Wall: 331.688, 0.00292521/step, 0.000390027 hours remaining, 209.261719 MB of memory in use. ENERGY: 109920 629.9066 1749.4522 1930.3014 96.1381 -224480.9204 21776.9879 110.4357 0.0000 27512.7746 -170674.9240 240.2759 -198187.6986 -170595.4662 238.6072 49.5675 88.3435 532401.7715 26.8472 26.8472 PRESSURE: 109960 -98.01 -24.0525 101.802 -32.655 -58.5658 133.654 109.032 144.454 -103.296 GPRESSURE: 109960 -66.3071 12.7589 114.816 -28.7104 -10.7091 66.4538 153.196 256.692 -83.5741 PRESSAVG: 109960 -32.1241 -6.5556 42.0179 -65.3935 44.6042 -10.2632 43.5231 -27.8305 113.169 GPRESSAVG: 109960 -31.0899 -5.31173 32.8063 -69.6326 42.3209 -11.5497 45.5714 -27.8673 114.071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109960 CPU: 331.805, 0.00291169/step Wall: 331.805, 0.00291169/step, 0.000355873 hours remaining, 209.261719 MB of memory in use. ENERGY: 109960 634.4540 1821.9125 1903.4434 91.7279 -223996.6078 21376.9808 111.0106 0.0000 27336.4924 -170720.5862 238.7364 -198057.0787 -170643.3462 238.8827 -86.6241 -53.5301 533608.5779 41.8831 41.7674 PRESSURE: 110000 -268.705 -82.9795 -1.39202 -8.69525 -132.227 52.9173 64.3031 73.0243 -242.541 GPRESSURE: 110000 -239.234 -96.314 -43.1106 79.9397 -47.9958 64.4174 62.0786 59.9719 -237.861 PRESSAVG: 110000 -55.7228 9.57287 31.416 49.6709 4.15228 95.7175 54.6609 126.716 18.1386 GPRESSAVG: 110000 -55.0865 20.3207 41.4483 37.201 8.88216 89.1134 46.9378 125.871 13.9619 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110000 CPU: 331.921, 0.00291455/step Wall: 331.921, 0.00291455/step, 0.000323838 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110000 610.6349 1849.9390 1924.3833 95.1374 -223443.8023 21056.5756 97.9281 0.0000 27150.9779 -170658.2260 237.1162 -197809.2039 -170582.6719 238.7696 -214.4911 -175.0300 534403.9619 -11.1440 -10.7475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110040 -368.183 -163.061 -72.5475 -79.7883 -100.041 176.57 -29.794 180.979 -172.641 GPRESSURE: 110040 -252.311 -123.902 58.3624 -33.9703 -81.9408 134.425 -183.966 198.067 -208.163 PRESSAVG: 110040 -83.9235 -92.4952 -80.7674 -11.7034 17.0107 71.5069 -15.4574 92.4504 -53.3021 GPRESSAVG: 110040 -83.8641 -96.7917 -77.3123 -1.17303 17.9791 77.3134 -3.8904 79.7257 -54.8156 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110040 CPU: 332.116, 0.00485316/step Wall: 332.116, 0.00485316/step, 0.000485316 hours remaining, 209.261719 MB of memory in use. ENERGY: 110040 636.9488 1830.8453 1922.3235 90.4047 -223358.7554 21064.8086 92.0671 0.0000 27139.6278 -170581.7295 237.0171 -197721.3574 -170496.4353 237.5056 -213.6215 -180.8049 533955.0738 -40.0716 -40.2336 PRESSURE: 110080 290.122 -72.3969 -54.5843 -30.3041 24.5301 144.755 -93.7799 245.517 239.683 GPRESSURE: 110080 331.932 -121.778 -69.3017 -43.1644 66.9468 110.558 -137.134 258.933 259.451 PRESSAVG: 110080 77.1839 -51.3188 35.2641 10.9517 18.5747 138.218 43.6071 167.216 -66.6389 GPRESSAVG: 110080 78.1785 -55.2442 32.3994 10.8723 17.5109 124.437 38.0266 179.432 -67.3751 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110080 CPU: 332.232, 0.00291748/step Wall: 332.232, 0.00291748/step, 0.000259332 hours remaining, 209.261719 MB of memory in use. ENERGY: 110080 619.3400 1830.2962 1925.5209 96.6686 -224053.6022 21640.5485 101.1258 0.0000 27258.1163 -170581.9860 238.0519 -197840.1022 -170500.4284 238.8148 184.7781 219.4432 532964.7272 9.7065 9.4381 PRESSURE: 110120 211.883 -97.1429 203.501 -10.8901 -108.477 -160.121 108.05 -16.5623 113.948 GPRESSURE: 110120 256.762 -90.1053 198.97 24.0248 -81.7642 -177.738 93.6762 21.3385 144.662 PRESSAVG: 110120 -38.7769 -138.877 72.3727 -77.2715 2.04338 -49.8577 -3.0828 81.5261 29.7033 GPRESSAVG: 110120 -41.6636 -137.298 64.6849 -77.8128 -2.30852 -35.1007 2.96779 75.8679 36.3493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110120 CPU: 332.349, 0.00291061/step Wall: 332.349, 0.00291061/step, 0.000226381 hours remaining, 209.261719 MB of memory in use. ENERGY: 110120 604.3327 1798.0422 1914.8866 107.4274 -223802.1024 21391.3040 102.2169 0.0000 27369.3956 -170514.4971 239.0237 -197883.8926 -170434.5580 238.5083 72.4511 106.5534 533900.8642 -2.3434 -2.5409 PRESSURE: 110160 70.2165 -132.595 135.944 -44.57 -234.254 -5.70902 49.8153 80.4014 94.1159 GPRESSURE: 110160 119.126 -78.067 160.341 -33.9835 -213.881 4.0029 96.0233 96.271 142.793 PRESSAVG: 110160 116.16 -39.7308 66.8936 52.749 -152.587 -34.1541 -9.78094 100.624 68.9222 GPRESSAVG: 110160 117.127 -39.0309 73.002 48.4384 -154.111 -37.7067 -13.4713 103.013 69.3885 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110160 CPU: 332.464, 0.00288862/step Wall: 332.464, 0.00288862/step, 0.000192575 hours remaining, 209.261719 MB of memory in use. ENERGY: 110160 648.8831 1841.1821 1927.2021 96.7678 -223725.9388 21376.6133 107.3471 0.0000 27231.1758 -170496.7676 237.8166 -197727.9434 -170420.9613 239.9236 -23.3072 16.0126 534090.4529 10.8317 10.8013 PRESSURE: 110200 -84.5081 174.183 -42.7756 237.186 -0.427599 107.652 -146.862 143.03 180.168 GPRESSURE: 110200 -30.7164 71.14 -43.6048 217.534 -20.4565 -23.9755 -127.316 161.969 257.858 PRESSAVG: 110200 -28.1261 -106.713 75.5745 -25.9386 -35.1169 22.9852 -33.9593 79.7797 -32.2314 GPRESSAVG: 110200 -35.2091 -113.13 72.2882 -19.5398 -28.4059 27.8524 -26.4919 71.6265 -31.1479 TIMING: 110200 CPU: 332.58, 0.00289603/step Wall: 332.58, 0.00289603/step, 0.00016089 hours remaining, 209.261719 MB of memory in use. ENERGY: 110200 615.6137 1833.8260 1930.2930 107.9917 -223901.4168 21388.0925 108.3352 0.0000 27389.6351 -170527.6296 239.2005 -197917.2647 -170447.8770 238.6413 31.7441 68.8951 534373.0642 -31.8248 -31.5876 PRESSURE: 110240 -92.3955 119.351 -18.8365 74.9877 -40.4547 45.7508 -17.9455 -38.7868 -42.8031 GPRESSURE: 110240 -72.5863 150.202 17.7395 73.0932 17.7653 73.9084 -76.4708 -68.1829 -15.3413 PRESSAVG: 110240 -99.0711 13.8394 0.137564 17.6939 -3.56277 96.5045 -64.7787 67.5332 180.271 GPRESSAVG: 110240 -92.8335 16.9194 -4.70063 18.2029 -5.60704 100.147 -77.5652 70.3705 176.78 TIMING: 110240 CPU: 332.696, 0.00290884/step Wall: 332.696, 0.00290884/step, 0.000129282 hours remaining, 209.261719 MB of memory in use. ENERGY: 110240 607.9530 1847.2003 1934.2814 97.6185 -223982.6390 21374.0856 105.7394 0.0000 27496.6286 -170519.1322 240.1349 -198015.7608 -170440.5219 239.5763 -58.5511 -23.3874 533726.2259 25.8792 26.1130 PRESSURE: 110280 -284.585 136.123 -96.117 28.8664 -154.123 14.7704 -7.85147 -91.2474 -376.268 GPRESSURE: 110280 -220.113 64.1921 -96.613 65.7101 -133.309 -37.0769 -62.5783 -91.1599 -352.91 PRESSAVG: 110280 -41.8452 101.803 -117.874 26.3059 171.243 148.355 -71.6313 40.0932 -142.476 GPRESSAVG: 110280 -43.2813 109.734 -107.85 16.8585 171.642 142.678 -68.213 40.599 -141.214 TIMING: 110280 CPU: 332.812, 0.0028992/step Wall: 332.812, 0.0028992/step, 9.664e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 110280 656.5539 1793.8215 1923.5131 98.7337 -223560.2417 21034.3800 109.9344 0.0000 27397.0109 -170546.2942 239.2649 -197943.3051 -170459.9450 240.3245 -271.6587 -235.4440 534625.8855 -4.3595 -4.2845 PRESSURE: 110320 118.635 -5.98303 -56.0024 -66.3481 -59.5449 -70.3604 70.1753 -64.4419 -459.603 GPRESSURE: 110320 138.047 42.4224 -16.0133 -52.7771 -19.0632 -82.9929 132.657 -32.6556 -404.373 PRESSAVG: 110320 47.1812 124.444 -98.8792 23.9524 14.9871 22.7204 31.604 -31.367 -71.8329 GPRESSAVG: 110320 44.794 115.333 -96.6844 33.8948 13.3234 18.2556 29.1636 -29.4593 -68.3342 TIMING: 110320 CPU: 332.929, 0.00291444/step Wall: 332.929, 0.00291444/step, 6.47654e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 110320 626.6756 1823.5116 1909.1988 103.8090 -223603.5470 21171.2034 105.7275 0.0000 27289.9167 -170573.5044 238.3296 -197863.4211 -170489.7836 238.7753 -133.5043 -95.1296 533562.5848 -3.2215 -3.4056 PRESSURE: 110360 -164.203 210.199 -46.0254 238.942 -92.9316 -153.745 75.104 -50.7133 -147.694 GPRESSURE: 110360 -163.849 144.506 -29.3702 214.537 -54.613 -260.226 38.3261 22.1625 -74.7613 PRESSAVG: 110360 73.1967 102.494 -90.0837 87.6348 124.687 -74.7256 34.1718 -14.7171 -68.5954 GPRESSAVG: 110360 76.8647 98.356 -97.65 88.0941 123.716 -65.6909 35.8099 -15.1423 -70.9829 TIMING: 110360 CPU: 333.046, 0.00292348/step Wall: 333.046, 0.00292348/step, 3.24831e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 110360 613.2593 1813.7954 1914.6159 92.4082 -223659.0140 21209.6897 113.4833 0.0000 27341.4232 -170560.3390 238.7794 -197901.7622 -170478.7390 238.5269 -134.9429 -97.7411 533343.7755 43.0961 43.1993 PRESSURE: 110400 22.1679 -134.307 55.6106 -19.2053 -13.7918 -62.9574 105.83 71.5777 -329.135 GPRESSURE: 110400 18.3152 -159.909 4.61138 -30.2204 36.3879 -102.145 147.33 76.8891 -262.479 PRESSAVG: 110400 106.315 7.10191 -111.857 79.2113 -21.3036 -98.6042 -20.173 19.6426 -58.1121 GPRESSAVG: 110400 111.402 9.25012 -105.654 76.609 -20.6753 -104.967 -16.8027 12.3806 -62.1167 TIMING: 110400 CPU: 333.161, 0.00288476/step Wall: 333.161, 0.00288476/step, 0 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110400 649.7860 1763.7391 1917.7397 89.8750 -223842.9031 21301.2922 107.8887 0.0000 27499.1012 -170513.4813 240.1565 -198012.5824 -170429.0098 239.2384 -106.9196 -69.2586 533622.7137 8.9664 9.5367 TCL: Setting parameter langevintemp to 243 TCL: Setting parameter langevinpistontemp to 243 TCL: Running for 600 steps PRESSURE: 110400 23.0098 -135.273 52.6343 -20.1718 -12.2793 -66.8196 102.853 67.7159 -329.13 GPRESSURE: 110400 19.3597 -160.035 4.59382 -30.347 35.4248 -102.827 147.312 76.2078 -261.822 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 649.7860 1763.7391 1917.7397 89.8750 -223842.9034 21301.2922 107.8887 0.0000 27498.2944 -170514.2884 240.1494 -198012.5828 -170433.2507 240.1494 -106.1331 -69.0124 533622.7137 -106.1331 -69.0124 PRESSURE: 110440 10.8688 -196.893 15.5809 -29.0034 144.551 -184.403 -11.0531 -89.1419 49.3107 GPRESSURE: 110440 20.8645 -188.365 29.359 -33.1271 189.131 -132.835 -21.2589 -158.416 106.761 PRESSAVG: 110440 89.5323 -102.916 -78.0831 46.3296 62.9293 -99.1386 -52.6761 23.8227 -113.377 GPRESSAVG: 110440 89.0808 -104.447 -79.7746 44.514 65.2484 -89.4329 -58.4378 19.0123 -115.082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110440 CPU: 333.284, 0.00290026/step Wall: 333.284, 0.00290026/step, 0.000451152 hours remaining, 209.261719 MB of memory in use. ENERGY: 110440 605.5065 1791.4278 1921.5491 96.4592 -223820.7897 21475.8320 111.2545 0.0000 27313.6658 -170505.0949 238.5370 -197818.7606 -170418.8267 239.6636 68.2437 105.5855 533628.4721 13.0282 13.0824 PRESSURE: 110480 -41.0443 -108.879 96.6259 52.6444 -62.7778 -27.7031 -43.9477 -44.8937 -55.5757 GPRESSURE: 110480 -12.2517 -107.713 185.387 47.6624 -42.6799 -45.9216 -163.288 -53.8942 2.34029 PRESSAVG: 110480 9.55757 -110.928 103.669 56.2654 -5.16796 -156.849 10.8638 -115.941 -52.3585 GPRESSAVG: 110480 4.6126 -103.363 100.832 67.884 -4.07288 -171.937 8.39471 -101.837 -49.4495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110480 CPU: 333.401, 0.00290958/step Wall: 333.401, 0.00290958/step, 0.000420273 hours remaining, 209.261719 MB of memory in use. ENERGY: 110480 629.5062 1804.9621 1939.0653 91.4464 -223839.4411 21363.2056 102.7816 0.0000 27499.7363 -170408.7376 240.1620 -197908.4739 -170325.7712 239.6954 -53.1326 -17.5304 533627.9726 -15.9896 -16.3032 PRESSURE: 110520 127.757 -21.295 157.251 0.220416 -69.6996 -31.7337 -20.8599 -63.4541 119.162 GPRESSURE: 110520 130.149 -71.0967 259.461 -40.0838 -8.46307 -5.69699 -34.6566 -40.1796 154.982 PRESSAVG: 110520 -5.0022 -68.9288 108.218 26.8992 41.9868 55.4758 -54.0511 24.1828 -48.2907 GPRESSAVG: 110520 -5.35562 -68.2709 107.484 16.9975 36.1482 63.2892 -51.9097 18.8877 -41.887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110520 CPU: 333.519, 0.00296404/step Wall: 333.519, 0.00296404/step, 0.000395205 hours remaining, 209.261719 MB of memory in use. ENERGY: 110520 610.3598 1796.8553 1934.3611 103.3062 -223644.8015 21341.4871 102.9619 0.0000 27357.4604 -170398.0098 238.9195 -197755.4702 -170318.9546 239.5153 59.0731 92.2225 533698.1485 -3.7687 -3.6982 PRESSURE: 110560 33.2615 53.7243 69.297 -37.7327 -80.6314 154.698 -59.1955 193.007 -66.8925 GPRESSURE: 110560 20.1732 22.4335 59.5316 23.3124 -15.7311 123.442 -86.9075 183.552 -6.77437 PRESSAVG: 110560 39.6612 47.0316 223.562 -2.07004 -74.5118 -27.6894 67.5977 -17.2895 49.5306 GPRESSAVG: 110560 37.455 36.508 224.246 -0.231937 -70.5033 -28.179 67.113 -10.7737 49.3219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110560 CPU: 333.635, 0.00290219/step Wall: 333.635, 0.00290219/step, 0.000354712 hours remaining, 209.261719 MB of memory in use. ENERGY: 110560 642.1471 1807.8743 1931.4755 111.3263 -223722.2300 21331.0414 107.3173 0.0000 27442.6101 -170348.4380 239.6631 -197791.0481 -170261.1115 239.1871 -38.0875 -0.7774 533053.7864 4.8933 5.4245 PRESSURE: 110600 -32.5912 111.44 200.847 -38.9362 -149.015 125.862 133.318 110.431 -219.651 GPRESSURE: 110600 -39.6057 220.564 182.328 -115.628 -45.0544 104.488 120.434 73.0697 -206.349 PRESSAVG: 110600 -6.66662 44.6411 87.6402 -73.3048 -20.6438 129.242 -3.0552 150.283 5.50031 GPRESSAVG: 110600 -4.66615 49.5497 75.7875 -75.6012 -22.6134 131.986 0.9238 145.276 5.7539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110600 CPU: 333.751, 0.00289661/step Wall: 333.751, 0.00289661/step, 0.000321846 hours remaining, 209.261719 MB of memory in use. ENERGY: 110600 635.0416 1764.4022 1911.7927 93.2014 -223357.6675 21132.7984 106.9869 0.0000 27392.5830 -170320.8613 239.2262 -197713.4443 -170237.9523 239.2254 -133.7523 -97.0032 533833.2325 -7.2700 -7.1752 PRESSURE: 110640 -116.268 4.82564 104.98 -82.3541 -259.949 158.55 46.733 136.429 -53.6079 GPRESSURE: 110640 -39.9219 80.8973 101.352 -129.282 -234.05 215.914 128.967 15.8165 -41.0194 PRESSAVG: 110640 -52.236 90.5217 68.2812 -32.3711 13.0082 109.372 0.700728 82.804 113.075 GPRESSAVG: 110640 -47.1564 95.222 76.0805 -33.3795 14.1397 104.37 1.2492 80.814 106.77 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110640 CPU: 333.868, 0.00292491/step Wall: 333.868, 0.00292491/step, 0.000292491 hours remaining, 209.261719 MB of memory in use. ENERGY: 110640 642.3710 1770.1093 1902.7933 92.8780 -223513.8505 21209.8179 106.1267 0.0000 27560.7159 -170229.0384 240.6946 -197789.7542 -170147.5709 239.9787 -143.2749 -104.9971 534293.5859 24.6158 24.5845 PRESSURE: 110680 -225.028 -36.6844 -87.7049 -25.3427 -131.749 129.363 -29.2393 235.729 -165.625 GPRESSURE: 110680 -197.976 -77.3727 -105.705 11.4643 -72.0529 94.2423 -25.3928 234.028 -142.871 PRESSAVG: 110680 76.7807 19.6232 -46.9501 -9.51787 -10.6348 94.1801 -39.2339 130.926 -101.72 GPRESSAVG: 110680 77.1982 18.9599 -38.5129 -6.168 -9.37998 90.6745 -46.4856 135.728 -104.612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110680 CPU: 333.984, 0.00289165/step Wall: 333.984, 0.00289165/step, 0.000257035 hours remaining, 209.261719 MB of memory in use. ENERGY: 110680 632.2912 1795.3570 1923.1669 95.5217 -223125.9845 21023.3327 102.3845 0.0000 27404.3532 -170149.5774 239.3290 -197553.9306 -170064.8553 240.1086 -174.1339 -137.6335 535181.9714 -11.8580 -12.2644 PRESSURE: 110720 160.345 149.598 -103.033 174.006 -82.5681 -175.473 -14.4329 -43.0356 200.313 GPRESSURE: 110720 207.529 171.667 -29.3026 125.179 -62.137 -126.888 -21.1483 -106.306 240.355 PRESSAVG: 110720 -29.2479 23.5438 -49.7394 35.9589 -20.0518 -63.3396 27.3931 71.2724 -31.8253 GPRESSAVG: 110720 -34.322 26.3852 -52.5389 39.8754 -20.8676 -60.8862 21.7984 69.1325 -26.8392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110720 CPU: 334.1, 0.00289702/step Wall: 334.1, 0.00289702/step, 0.000225324 hours remaining, 209.261719 MB of memory in use. ENERGY: 110720 664.4874 1805.2156 1911.9860 95.1689 -223701.3364 21536.4547 101.6288 0.0000 27496.3326 -170090.0626 240.1323 -197586.3952 -170011.3588 240.5451 92.6968 128.5824 534142.3039 -27.0417 -27.3430 PRESSURE: 110760 -265.88 -88.4152 121.494 -63.1385 34.7787 13.7332 218.49 4.2586 49.4197 GPRESSURE: 110760 -263.623 -170.825 43.4782 -10.7399 114.739 37.1425 330.245 7.24306 78.4246 PRESSAVG: 110760 -53.1651 21.5599 -1.94021 48.722 37.6021 -72.6875 94.5307 -0.118073 128.481 GPRESSAVG: 110760 -54.0874 18.4136 -10.4599 43.3205 42.469 -73.8472 105.867 3.71713 124.266 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110760 CPU: 334.215, 0.00289767/step Wall: 334.215, 0.00289767/step, 0.000193178 hours remaining, 209.261719 MB of memory in use. ENERGY: 110760 640.1493 1847.2891 1917.8196 96.6542 -223279.7236 21129.0557 110.8521 0.0000 27432.5857 -170105.3179 239.5756 -197537.9036 -170026.5938 240.1659 -60.5607 -23.4867 534178.6490 37.6394 37.5491 PRESSURE: 110800 111.588 109.753 -79.4033 138.363 -86.6182 2.00707 -41.5106 -84.6158 209.117 GPRESSURE: 110800 122.122 8.98612 -6.28512 188.852 -69.6298 -42.0456 -67.9868 -62.7306 300.179 PRESSAVG: 110800 -98.9035 58.402 -2.27734 81.8579 -53.6381 -22.2077 73.1607 -74.8096 144.338 GPRESSAVG: 110800 -88.1525 55.421 2.95053 84.503 -64.3954 -19.6455 68.7342 -80.0994 144.821 TIMING: 110800 CPU: 334.332, 0.00292575/step Wall: 334.332, 0.00292575/step, 0.000162542 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110800 606.7325 1801.0929 1938.9174 107.5552 -223614.4418 21338.0977 108.1360 0.0000 27672.6446 -170041.2656 241.6721 -197713.9102 -169952.5550 241.1729 78.0288 117.5571 533752.5175 -2.7344 -2.5756 PRESSURE: 110840 -177.534 4.21104 -147.021 57.5286 -30.8442 130.82 -159.125 40.4129 94.9557 GPRESSURE: 110840 -101.623 -65.6536 -160.787 102.888 -9.76669 107.792 -117.043 28.1597 109.894 PRESSAVG: 110840 62.232 32.6975 25.501 76.0623 -138.118 2.60405 30.3463 -87.4611 60.2804 GPRESSAVG: 110840 58.3748 27.6906 26.3083 70.4162 -134.138 -6.86163 31.1294 -80.1715 61.3466 TIMING: 110840 CPU: 334.45, 0.00293829/step Wall: 334.45, 0.00293829/step, 0.000130591 hours remaining, 209.261719 MB of memory in use. ENERGY: 110840 648.5634 1748.3816 1925.4352 99.7948 -223153.5655 21243.7094 106.0755 0.0000 27354.6239 -170026.9818 238.8947 -197381.6057 -169947.2618 240.4314 -37.8074 -0.4986 534878.1377 -5.2020 -4.8055 PRESSURE: 110880 271.976 2.21164 62.7349 56.3638 -120.26 4.59101 44.3437 -2.8289 -180.556 GPRESSURE: 110880 324.381 38.4355 21.4601 101.695 -108.975 35.8079 88.9424 35.9993 -132.136 PRESSAVG: 110880 15.1683 45.6586 -6.25282 101.74 -6.21683 130.55 -13.7916 75.2001 8.40097 GPRESSAVG: 110880 11.465 47.8536 -4.5032 102.846 -1.78596 142.481 -16.1248 74.0334 6.39611 TIMING: 110880 CPU: 334.565, 0.00288471/step Wall: 334.565, 0.00288471/step, 9.6157e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 110880 634.1544 1819.9211 1914.5354 103.0604 -223305.1349 21318.1872 109.0157 0.0000 27400.2291 -170006.0317 239.2930 -197406.2607 -169921.5122 239.9420 -9.6135 27.7570 534961.0472 5.7841 5.3584 PRESSURE: 110920 54.0175 -14.5021 -134.117 3.41848 -229.504 -189.494 -243.668 -126.615 81.6379 GPRESSURE: 110920 101.7 -52.8772 -174.622 89.9187 -168.843 -194.494 -175.621 -185.174 77.3881 PRESSAVG: 110920 64.9476 -14.8175 30.4502 23.766 -164.293 -52.0356 -36.5053 -30.5114 20.0448 GPRESSAVG: 110920 70.8387 -14.9901 18.2219 33.7954 -174.636 -46.8236 -27.9325 -28.833 25.6304 TIMING: 110920 CPU: 334.681, 0.00288445/step Wall: 334.681, 0.00288445/step, 6.40989e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 110920 683.5941 1766.2200 1902.9287 94.5513 -223268.7283 21308.9444 101.8519 0.0000 27399.0582 -170011.5798 239.2828 -197410.6380 -169927.5156 239.6460 -31.2828 3.4149 535058.1686 -26.4335 -26.0557 PRESSURE: 110960 -109.309 -6.57265 -9.32077 -10.3371 -129.389 16.391 -69.4531 103.049 -146.759 GPRESSURE: 110960 -86.4974 -61.2521 49.8458 102.475 -64.8611 -62.869 -94.0478 195.344 -135.914 PRESSAVG: 110960 29.0198 51.269 69.0593 49.4339 -90.964 -33.3391 -22.488 50.978 39.2572 GPRESSAVG: 110960 22.9966 52.8443 76.1788 45.4068 -84.8733 -36.9317 -37.4618 40.5265 38.2877 TIMING: 110960 CPU: 334.797, 0.00291084/step Wall: 334.797, 0.00291084/step, 3.23427e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 110960 613.0911 1746.7804 1943.8361 101.2974 -222993.5294 21051.3983 100.3341 0.0000 27466.3723 -169970.4197 239.8707 -197436.7920 -169884.9183 240.1255 -128.4857 -95.7574 534658.0884 -7.5623 -7.8630 PRESSURE: 111000 -237.802 133.017 -5.34159 63.2754 89.0273 69.961 -6.03963 110.418 130.333 GPRESSURE: 111000 -198.273 150.927 18.3424 37.6964 87.0859 12.9765 1.67884 77.8486 199.925 PRESSAVG: 111000 -26.1789 -7.54037 -10.9363 -44.412 14.0255 45.53 -52.3107 94.5854 30.0721 GPRESSAVG: 111000 -25.0813 -9.57104 -9.56481 -54.1782 8.86661 39.6048 -46.3199 98.6204 32.8643 TIMING: 111000 CPU: 334.915, 0.00294641/step Wall: 334.915, 0.00294641/step, 0 hours remaining, 209.261719 MB of memory in use. ENERGY: 111000 648.7463 1813.5166 1915.3805 101.6070 -223125.9419 21161.2659 100.7370 0.0000 27412.8444 -169971.8442 239.4032 -197384.6886 -169891.5634 239.9304 -6.1474 29.5792 534662.4525 5.9729 5.5499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 244 TCL: Setting parameter langevinpistontemp to 244 TCL: Running for 600 steps PRESSURE: 111000 -236.625 132.919 -6.81268 63.1778 90.9385 67.6182 -7.51048 108.076 131.168 GPRESSURE: 111000 -198.447 150.849 17.6812 37.6181 86.8892 12.3027 1.01787 77.1755 200.086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 111000 648.7463 1813.5166 1915.3805 101.6070 -223125.9427 21161.2659 100.7370 0.0000 27412.0238 -169972.6656 239.3960 -197384.6894 -169892.7478 239.3960 -4.8396 29.5094 534662.4525 -4.8396 29.5094 PRESSURE: 111040 -92.7325 -67.5675 -48.0306 -202.236 5.33474 59.8837 34.9991 79.7082 -110.839 GPRESSURE: 111040 -60.4608 -44.8923 -101.038 -224.966 66.712 165.338 101.228 58.4453 -108.982 PRESSAVG: 111040 -54.9474 93.1443 -4.50176 -6.79853 41.981 -16.5705 40.9881 14.105 14.5379 GPRESSAVG: 111040 -50.7771 102.549 -4.30623 -4.5281 46.4575 -16.4399 41.5316 15.65 6.00418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111040 CPU: 335.077, 0.00291791/step Wall: 335.077, 0.00291791/step, 0.000453898 hours remaining, 209.261719 MB of memory in use. ENERGY: 111040 656.0817 1780.2707 1905.1633 103.5575 -223256.6727 21281.5978 107.9675 0.0000 27514.4259 -169907.6084 240.2903 -197422.0343 -169831.7036 240.6451 -66.0788 -34.2435 534612.3019 0.5238 0.5615 PRESSURE: 111080 -201.548 54.8583 -227.369 -69.0235 107.526 156.619 -27.6077 144.417 -147.004 GPRESSURE: 111080 -136.83 75.1505 -212.68 -167.21 112.64 156.769 -43.8033 133.857 -113.098 PRESSAVG: 111080 -28.6815 137.688 -157.431 -4.80303 95.7867 77.3819 -19.6743 88.913 17.9186 GPRESSAVG: 111080 -30.4039 138.261 -159.093 -9.31478 98.3734 75.7298 -18.2448 97.5281 17.4635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111080 CPU: 335.193, 0.00292062/step Wall: 335.193, 0.00292062/step, 0.000421867 hours remaining, 209.261719 MB of memory in use. ENERGY: 111080 624.0405 1744.3215 1935.4127 97.0019 -223072.7598 21145.7760 107.4111 0.0000 27579.5490 -169839.2472 240.8591 -197418.7962 -169755.6337 240.3362 -80.3418 -45.7625 534673.9372 28.3412 28.4777 PRESSURE: 111120 -316.095 -17.3988 -12.564 -44.9512 -261.731 -23.0612 90.9571 -121.888 -277.379 GPRESSURE: 111120 -277.583 66.6086 -68.9489 -94.4088 -207.487 7.75167 137.806 -135.152 -248.89 PRESSAVG: 111120 -53.5068 76.461 -150.484 1.86115 138.091 186.511 8.03482 112.456 -146.049 GPRESSAVG: 111120 -55.803 65.3299 -147.737 9.97285 131.488 191.7 0.213884 97.4735 -136.821 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111120 CPU: 335.31, 0.00291714/step Wall: 335.31, 0.00291714/step, 0.000388952 hours remaining, 209.261719 MB of memory in use. ENERGY: 111120 638.5730 1794.9837 1894.0686 109.6404 -222784.5921 20875.1415 104.1441 0.0000 27569.1528 -169798.8880 240.7683 -197368.0408 -169717.3819 240.9667 -285.0685 -244.6529 535283.5909 -20.4884 -20.3784 PRESSURE: 111160 -208.536 87.6394 -16.7013 112.572 240.957 -125.05 31.835 -163.172 110.787 GPRESSURE: 111160 -139.676 91.0359 66.5276 107.742 259.783 -146.825 27.8966 -159.54 138.125 PRESSAVG: 111160 43.5187 55.731 -64.2168 63.1332 68.9226 70.5779 13.363 3.34327 -34.2945 GPRESSAVG: 111160 42.7007 66.0635 -66.2003 62.8727 69.8763 66.7672 21.5435 7.63677 -34.932 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111160 CPU: 335.426, 0.00289933/step Wall: 335.426, 0.00289933/step, 0.000354363 hours remaining, 209.261719 MB of memory in use. ENERGY: 111160 643.4294 1783.5321 1931.5175 96.8332 -223262.4580 21382.2740 108.5010 0.0000 27516.7426 -169799.6284 240.3106 -197316.3709 -169712.1004 240.6674 47.7357 86.0775 534265.0591 26.0489 25.8816 PRESSURE: 111200 30.88 -43.0671 66.4979 -18.0418 -85.1693 19.2533 56.1257 40.067 57.6113 GPRESSURE: 111200 104.795 -34.9576 81.0564 -50.5762 -51.828 -38.6854 -26.313 48.749 62.1956 PRESSAVG: 111200 -49.1547 90.0275 67.0251 115.565 49.3941 12.4165 85.1137 8.43945 40.8683 GPRESSAVG: 111200 -51.6441 79.0085 67.897 117.748 55.0443 6.76095 86.5583 13.022 38.7607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111200 CPU: 335.544, 0.0029414/step Wall: 335.544, 0.0029414/step, 0.000326822 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111200 647.0996 1774.8806 1930.4006 101.1034 -223078.3984 21247.1158 108.4208 0.0000 27506.9333 -169762.4442 240.2249 -197269.3775 -169678.0457 240.6939 1.1073 38.3876 534226.0742 13.7026 14.0537 PRESSURE: 111240 -216.791 -117.01 106.51 -106.986 205.013 -48.6624 110.381 -47.5678 -10.7529 GPRESSURE: 111240 -171.648 -71.1793 53.199 -125.975 239.006 -92.8185 104.392 -47.6756 32.4738 PRESSAVG: 111240 3.34119 -17.1703 72.6866 -2.76406 67.7627 -125.387 65.0756 -121.237 48.499 GPRESSAVG: 111240 3.12806 -11.7651 60.9366 -3.491 70.7047 -119.476 63.8002 -119.358 45.6045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111240 CPU: 335.66, 0.00290559/step Wall: 335.66, 0.00290559/step, 0.000290559 hours remaining, 209.261719 MB of memory in use. ENERGY: 111240 622.4887 1835.4204 1919.8198 99.9629 -223129.7582 21258.6295 104.1597 0.0000 27584.7629 -169704.5143 240.9046 -197289.2773 -169626.9983 241.0665 -7.5104 33.2774 534504.4605 39.8676 39.8125 PRESSURE: 111280 82.3086 190.571 140.497 171.455 -322.943 7.57665 106.034 -33.3204 -123.215 GPRESSURE: 111280 164.98 271.423 178.768 99.7978 -282.881 7.55645 92.5974 -33.0383 -122.086 PRESSAVG: 111280 -36.01 -43.938 62.7313 -51.4234 17.1122 0.686448 44.1197 -14.3341 2.01117 GPRESSAVG: 111280 -31.2871 -47.2897 74.3894 -45.241 13.0456 1.22209 46.2304 -17.4881 2.37463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111280 CPU: 335.777, 0.00292236/step Wall: 335.777, 0.00292236/step, 0.000259765 hours remaining, 209.261719 MB of memory in use. ENERGY: 111280 606.6678 1795.1753 1947.9514 102.1516 -222814.0345 20999.9168 106.2029 0.0000 27661.0707 -169594.8981 241.5710 -197255.9687 -169511.6398 240.6204 -121.2834 -79.9954 534625.3055 -5.6289 -5.2890 PRESSURE: 111320 -138.739 -11.4533 6.512 -20.4078 -228.271 -50.9651 -51.3459 -108.119 -270.896 GPRESSURE: 111320 -65.4533 -38.169 11.1741 -21.9324 -190.139 4.08182 -47.1212 -108.748 -259.279 PRESSAVG: 111320 93.1896 64.5279 102.27 56.2252 0.707355 -7.04224 45.7143 -52.2905 -15.5716 GPRESSAVG: 111320 98.3054 63.5081 100.662 51.8527 -5.25443 -6.51422 41.4772 -55.1764 -15.1083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111320 CPU: 335.893, 0.00289804/step Wall: 335.893, 0.00289803/step, 0.000225403 hours remaining, 209.261719 MB of memory in use. ENERGY: 111320 645.7933 1808.4807 1936.6103 92.0979 -222708.2848 20948.6968 104.2497 0.0000 27606.2737 -169566.0825 241.0925 -197172.3562 -169485.4222 241.4690 -212.6353 -171.6237 534825.8540 26.1085 25.9809 PRESSURE: 111360 167.662 220.5 39.3965 162.995 172.697 81.0318 -81.8341 -16.5702 124.072 GPRESSURE: 111360 176.235 143.947 66.414 167.425 231.754 123.639 -146.773 -84.8831 176.585 PRESSAVG: 111360 148.857 -25.4914 -26.5982 -52.7282 -79.1546 -24.4571 -108.711 -102.568 -108.704 GPRESSAVG: 111360 147.083 -28.3503 -19.777 -47.2082 -71.784 -27.4438 -116.819 -91.9824 -115.356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111360 CPU: 336.01, 0.00293775/step Wall: 336.01, 0.00293775/step, 0.00019585 hours remaining, 209.261719 MB of memory in use. ENERGY: 111360 634.7075 1781.6600 1917.5864 107.7492 -223207.0918 21450.1251 99.8298 0.0000 27680.1763 -169535.2574 241.7379 -197215.4337 -169457.9082 241.5309 154.8101 194.8580 533997.5647 -13.0005 -13.3524 PRESSURE: 111400 288.923 131.625 57.1909 30.7728 63.8382 156.18 -90.8827 1.16412 -161.24 GPRESSURE: 111400 313.95 133.63 47.9107 102.631 94.2201 175.778 -99.8095 -22.9602 -92.1779 PRESSAVG: 111400 90.7797 162.989 130.792 81.8234 52.3432 109.242 -2.70295 -37.6175 -25.2471 GPRESSAVG: 111400 88.0011 176.673 122.454 70.3107 54.5085 109.199 6.18019 -48.7958 -24.4932 TIMING: 111400 CPU: 336.127, 0.00292106/step Wall: 336.127, 0.00292106/step, 0.000162281 hours remaining, 209.261719 MB of memory in use. ENERGY: 111400 637.4981 1784.2955 1898.8817 102.0005 -223108.4755 21308.2557 106.6368 0.0000 27764.0417 -169506.8656 242.4703 -197270.9073 -169430.6783 241.7452 63.8405 105.3307 533755.5570 39.2919 39.3388 PRESSURE: 111440 132.3 88.7214 13.293 -46.7524 -277.117 65.7275 -167.676 -90.9895 167.894 GPRESSURE: 111440 163.207 125.253 18.6976 -107.414 -240.087 30.9824 -89.0906 -82.3306 216.387 PRESSAVG: 111440 80.8452 82.4014 65.791 -26.3881 -69.7521 132.405 -106.131 -11.5267 -41.1356 GPRESSAVG: 111440 82.7025 77.9105 63.8222 -24.7438 -75.7746 129.951 -108.4 -8.36604 -37.2365 TIMING: 111440 CPU: 336.243, 0.00290656/step Wall: 336.243, 0.00290655/step, 0.00012918 hours remaining, 209.261719 MB of memory in use. ENERGY: 111440 620.4984 1838.2626 1910.6358 94.4745 -223008.6134 21265.4981 103.4026 0.0000 27651.3290 -169524.5125 241.4859 -197175.8415 -169442.9126 241.0657 7.6924 46.5021 534325.5258 -10.0142 -10.1029 PRESSURE: 111480 133.687 115.045 -13.3349 4.87645 -160.398 115.247 -98.5916 15.8477 -254.162 GPRESSURE: 111480 166.173 123.029 -27.7802 19.5221 -125.705 73.4805 -112.723 22.3427 -204.016 PRESSAVG: 111480 145.731 151.59 121.242 26.0107 -122.377 200.893 -15.1607 57.3584 -30.3683 GPRESSAVG: 111480 140.079 159.799 128.771 18.0347 -120.584 200.251 -10.9948 53.1429 -26.4517 TIMING: 111480 CPU: 336.359, 0.00288627/step Wall: 336.359, 0.00288627/step, 9.6209e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 111480 616.8058 1805.3980 1926.8754 99.3467 -222751.5519 20953.8860 96.6332 0.0000 27738.1405 -169514.4664 242.2441 -197252.6069 -169440.0477 241.7132 -93.6244 -54.5159 534971.1513 -2.3380 -2.3188 PRESSURE: 111520 55.266 44.5366 130.894 -47.0758 56.2755 23.3871 100.412 28.0687 -22.0306 GPRESSURE: 111520 77.307 112.694 146.025 -170.237 87.1878 47.6474 69.0648 59.5677 25.7315 PRESSAVG: 111520 109.149 44.4079 44.666 -54.2724 -23.7356 2.19937 -11.2189 -46.5369 -107.055 GPRESSAVG: 111520 108.258 39.8122 34.3715 -50.9428 -23.7047 8.75898 -6.63605 -44.9864 -107.636 TIMING: 111520 CPU: 336.475, 0.00289945/step Wall: 336.475, 0.00289945/step, 6.44323e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 111520 582.6483 1809.7449 1923.6888 99.4534 -222650.7972 21134.6021 95.8940 0.0000 27574.5564 -169430.2093 240.8155 -197004.7657 -169350.6645 241.2002 29.8370 63.4088 535361.1681 -7.2139 -7.6942 PRESSURE: 111560 306.658 89.1545 -60.5806 34.758 -184.96 -147.222 -46.2055 -93.9298 -56.9979 GPRESSURE: 111560 296.994 186.367 -60.6688 -69.5218 -109.577 -117.831 -57.742 -91.8564 -13.2659 PRESSAVG: 111560 108.033 2.36071 97.0737 -81.8691 -169.916 -35.5297 88.8238 2.321 45.2947 GPRESSAVG: 111560 105.29 -2.1965 99.1901 -80.4048 -168.573 -31.9631 88.3312 -2.58681 45.58 TIMING: 111560 CPU: 336.592, 0.00292582/step Wall: 336.592, 0.00292582/step, 3.25091e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 111560 663.0825 1775.8845 1934.9087 87.0867 -222956.3457 21303.6012 102.7576 0.0000 27705.2257 -169383.7988 241.9566 -197089.0245 -169298.7450 241.3665 21.5666 58.0504 535650.1333 -5.5293 -5.9011 PRESSURE: 111600 294.243 6.01614 81.6653 72.6179 335.621 -69.2735 106.091 -46.6084 338.813 GPRESSURE: 111600 320.949 41.7933 9.11878 92.2049 393.369 -114.008 104.496 -22.0934 351.292 PRESSAVG: 111600 135.346 -20.3952 -8.97026 -12.3844 -69.3901 -126.607 13.4803 -88.1156 -37.3531 GPRESSAVG: 111600 136.547 -16.761 -3.90094 -12.6278 -70.8011 -133.016 4.67794 -86.7266 -36.8253 TIMING: 111600 CPU: 336.708, 0.00290022/step Wall: 336.708, 0.00290023/step, 0 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111600 620.1619 1765.2440 1934.7666 95.2769 -223249.4450 21578.4766 106.0564 0.0000 27749.1100 -169400.3525 242.3399 -197149.4625 -169322.1985 241.3926 322.8923 355.2032 535063.8731 9.5343 9.6402 TCL: Setting parameter langevintemp to 245 TCL: Setting parameter langevinpistontemp to 245 TCL: Running for 600 steps PRESSURE: 111600 287.167 5.30797 84.3145 71.9097 337.694 -69.1694 108.741 -46.5047 337.582 GPRESSURE: 111600 319.57 41.6217 9.04559 92.0331 393.712 -114.422 104.423 -22.5078 351.566 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 620.1619 1765.2440 1934.7666 95.2769 -223249.4452 21578.4765 106.0564 0.0000 27748.2816 -169401.1812 242.3326 -197149.4628 -169321.3568 242.3326 320.8145 354.9492 535063.8731 320.8145 354.9492 PRESSURE: 111640 -316.929 -160.933 -74.653 -53.6313 -127.707 -33.9219 -3.13105 -110.449 -76.6312 GPRESSURE: 111640 -305.897 -133.833 -44.2446 -28.1454 -92.7954 -77.3143 41.974 -120.863 -29.5431 PRESSAVG: 111640 -12.4286 -92.6072 -31.2691 9.07029 -64.5314 -120.846 31.6943 -141.129 154.413 GPRESSAVG: 111640 -13.1025 -93.2948 -30.1324 7.46236 -68.5948 -124.157 36.6194 -138.73 159.089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111640 CPU: 336.831, 0.00290691/step Wall: 336.831, 0.00290691/step, 0.000452186 hours remaining, 209.261719 MB of memory in use. ENERGY: 111640 620.7208 1771.4820 1922.5026 98.1951 -222811.8603 21084.8843 105.1115 0.0000 27847.6709 -169361.2931 243.2006 -197208.9640 -169279.2834 242.3560 -173.7558 -142.7451 536866.4901 25.8178 25.7974 PRESSURE: 111680 60.4191 -32.0981 -150.305 49.2938 189.346 -64.4388 -135.462 -138.479 -43.5997 GPRESSURE: 111680 138.332 -93.6127 -144.835 113.027 165.938 -91.0383 -130.413 -191.999 11.6983 PRESSAVG: 111680 -92.793 -90.4635 -154.732 4.035 -25.8909 13.0463 -106.772 -80.2946 -4.87044 GPRESSAVG: 111680 -92.8763 -106.617 -155.488 7.48984 -22.1055 15.0794 -110.857 -73.5643 -7.91782 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111680 CPU: 336.949, 0.00294299/step Wall: 336.949, 0.00294299/step, 0.000425099 hours remaining, 209.261719 MB of memory in use. ENERGY: 111680 624.8078 1763.5657 1924.1879 98.4553 -222908.9176 21242.4879 100.8382 0.0000 27792.5168 -169362.0581 242.7190 -197154.5749 -169277.5269 241.5494 68.7218 105.3227 536432.2331 -41.1848 -40.9665 PRESSURE: 111720 -75.5652 -117.921 29.2494 -117.012 -33.3357 7.74267 38.2659 -22.889 -38.979 GPRESSURE: 111720 -55.211 -147.246 25.1952 -92.9609 40.0667 48.247 -109.16 -14.8912 -44.2802 PRESSAVG: 111720 16.4638 -18.8219 -66.2409 39.1658 25.1287 -63.0095 -62.9444 -114.838 -64.9798 GPRESSAVG: 111720 21.7339 -5.66899 -63.0097 39.5003 24.6087 -60.6581 -71.8738 -124.015 -71.3631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111720 CPU: 337.066, 0.00292478/step Wall: 337.066, 0.00292478/step, 0.00038997 hours remaining, 209.261719 MB of memory in use. ENERGY: 111720 607.2130 1780.1986 1915.4501 102.9463 -222543.7730 20961.0757 101.9000 0.0000 27796.1698 -169278.8195 242.7509 -197074.9893 -169196.9469 242.7688 -49.2933 -19.8081 536681.1557 -7.7958 -8.3402 PRESSURE: 111760 3.4706 278.403 83.2228 166.918 -150.883 60.3485 67.303 64.4691 30.9465 GPRESSURE: 111760 33.5205 225.449 137.129 103.013 -146.311 77.5108 58.8825 46.5695 90.1218 PRESSAVG: 111760 37.272 36.7695 10.5305 -25.4979 -135.565 16.4581 16.4224 20.9773 29.6804 GPRESSAVG: 111760 31.0437 42.6056 4.02605 -20.502 -132.521 12.0685 22.0138 24.5977 32.4572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111760 CPU: 337.183, 0.00292356/step Wall: 337.183, 0.00292356/step, 0.000357324 hours remaining, 209.261719 MB of memory in use. ENERGY: 111760 619.7055 1797.5299 1915.5261 93.4106 -222733.7263 21149.1001 102.9927 0.0000 27788.3286 -169267.1328 242.6824 -197055.4614 -169182.9544 241.6856 -38.8220 -7.5563 536490.1977 -22.8710 -23.0067 PRESSURE: 111800 -166.931 98.9933 61.2159 -21.7227 -282.679 60.3592 78.1535 93.0544 2.49639 GPRESSURE: 111800 -146.815 127.853 60.0676 -84.0129 -202.395 45.1173 76.7368 100.172 6.4951 PRESSAVG: 111800 148.28 72.7694 -26.5054 -49.6777 -163.657 82.4471 -26.427 93.1133 64.4005 GPRESSAVG: 111800 145.779 67.176 -23.5811 -52.4905 -161.589 83.3069 -19.927 90.9004 65.8524 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111800 CPU: 337.3, 0.00293766/step Wall: 337.3, 0.00293766/step, 0.000326407 hours remaining, 209.261719 MB of memory in use. ENERGY: 111800 638.4889 1782.4007 1920.1924 106.5106 -222483.8787 20930.0930 103.4661 0.0000 27779.2432 -169223.4837 242.6030 -197002.7269 -169146.0035 243.0729 -149.0379 -114.2382 536379.6603 16.3409 16.6807 PRESSURE: 111840 -108.505 -146.985 98.2906 -254.201 -226.536 22.741 107.974 -2.83344 -2.06938 GPRESSURE: 111840 -101.498 -56.4667 58.6308 -257.308 -166.693 -69.044 189.308 -46.1571 36.9461 PRESSAVG: 111840 -27.3375 -1.05216 87.7233 -123.05 -74.7225 12.7244 90.6631 30.6427 61.3803 GPRESSAVG: 111840 -22.0903 5.76444 81.7791 -127.501 -77.6232 10.5958 99.715 38.5649 59.0188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111840 CPU: 337.418, 0.00295411/step Wall: 337.418, 0.00295411/step, 0.000295411 hours remaining, 209.261719 MB of memory in use. ENERGY: 111840 656.2586 1750.8992 1935.7438 98.9102 -222657.6147 21072.4948 99.4422 0.0000 27799.6051 -169244.2607 242.7809 -197043.8659 -169161.8204 241.6794 -112.3703 -77.0815 536353.0627 -13.5599 -13.5649 PRESSURE: 111880 -72.4949 -6.96109 -64.8289 -78.5551 58.7674 56.0778 6.61479 -21.9117 28.7232 GPRESSURE: 111880 -42.394 -29.7943 2.13884 -64.7442 98.7066 -38.7985 -7.55767 44.1545 61.9473 PRESSAVG: 111880 -45.4899 60.1772 -41.0867 -33.1071 22.8764 37.1836 -8.22218 -18.7799 -25.809 GPRESSAVG: 111880 -49.4222 59.8565 -40.7588 -39.8124 26.5884 37.2906 -18.9643 -18.0908 -25.5407 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111880 CPU: 337.537, 0.00297267/step Wall: 337.537, 0.00297267/step, 0.000264237 hours remaining, 209.261719 MB of memory in use. ENERGY: 111880 652.8588 1791.5414 1945.1233 94.5855 -222962.2105 21355.8861 107.5619 0.0000 27755.4287 -169259.2248 242.3951 -197014.6535 -169177.0834 242.0886 4.9986 39.4199 535537.7847 -16.1408 -16.1248 PRESSURE: 111920 -140.907 -154.708 -74.3792 -132.995 -116.164 186.819 -35.5023 15.8927 -93.7368 GPRESSURE: 111920 -122.073 -132.118 -126.769 -161.683 -43.4491 158.731 -78.2644 -36.8384 -97.8938 PRESSAVG: 111920 -20.8519 -21.2152 -116.799 -43.1183 120.551 84.2001 -47.7747 -24.627 -9.59832 GPRESSAVG: 111920 -18.6981 -31.826 -117.852 -36.6167 116.69 83.1931 -45.6751 -24.567 -9.01888 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111920 CPU: 337.654, 0.00291938/step Wall: 337.654, 0.00291938/step, 0.000227063 hours remaining, 209.261719 MB of memory in use. ENERGY: 111920 630.5574 1778.0302 1939.7427 96.6250 -222672.3070 21095.8710 103.4916 0.0000 27807.9494 -169220.0398 242.8537 -197027.9891 -169140.6437 241.9853 -116.9359 -87.8054 536172.4079 30.0336 29.6576 PRESSURE: 111960 143.409 -190.125 -31.7608 -149.942 117.906 80.158 -18.8651 -88.1725 -102.063 GPRESSURE: 111960 216.383 -197.317 -21.8178 -97.5913 110.844 87.5528 -62.042 -155.059 -58.5869 PRESSAVG: 111960 48.1514 -153.812 -160.834 -117.639 14.4796 82.3451 -128.926 -112.774 -158.655 GPRESSAVG: 111960 48.8036 -143.715 -150.99 -119.095 15.0198 89.3253 -133.921 -121.088 -160.357 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111960 CPU: 337.772, 0.00294315/step Wall: 337.772, 0.00294315/step, 0.00019621 hours remaining, 209.261719 MB of memory in use. ENERGY: 111960 625.0426 1825.1416 1908.4038 99.5623 -222727.0648 21297.5864 96.8395 0.0000 27706.6063 -169167.8822 241.9687 -196874.4885 -169089.1393 242.7778 53.0842 89.5468 536597.4307 -32.0078 -32.1777 PRESSURE: 112000 84.2817 51.0661 -84.4911 76.9015 -127.557 -0.298426 -121.392 -78.3081 60.2632 GPRESSURE: 112000 190.051 100.072 -93.8422 10.2577 -111.697 42.9196 -155.47 -149.682 33.6063 PRESSAVG: 112000 168.596 -87.3984 -110.333 -54.4721 23.5509 20.6225 -124.63 -98.4597 -115.506 GPRESSAVG: 112000 168.123 -89.5969 -113.466 -53.457 26.713 11.7493 -126.012 -94.5639 -118.649 TIMING: 112000 CPU: 337.889, 0.0029441/step Wall: 337.889, 0.0029441/step, 0.000163561 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112000 630.1641 1821.2563 1922.0702 109.9097 -222650.2077 21149.3542 97.4984 0.0000 27777.3227 -169142.6322 242.5863 -196919.9549 -169060.5655 243.3316 5.6625 37.3202 536347.1578 25.5470 25.3958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112040 -102.577 -46.768 -2.83473 -81.4016 29.8975 -106.571 -73.2139 -100.307 -211.5 GPRESSURE: 112040 -58.4708 -31.0503 -16.7938 -124.721 8.24207 -59.4891 -122.491 -29.9172 -124.491 PRESSAVG: 112040 -73.206 2.25895 35.085 -2.44815 44.3542 -10.0157 -27.1584 -49.8096 -58.9329 GPRESSAVG: 112040 -71.9057 1.695 39.8041 -4.40093 38.1996 -2.79736 -23.2144 -58.4258 -54.9513 TIMING: 112040 CPU: 338.025, 0.00340165/step Wall: 338.025, 0.00340165/step, 0.000151185 hours remaining, 209.261719 MB of memory in use. ENERGY: 112040 631.0208 1820.3647 1932.1532 100.5864 -222662.4315 21097.0624 102.5009 0.0000 27834.0776 -169144.6655 243.0819 -196978.7431 -169057.4435 243.0228 -94.7265 -58.2398 536497.5190 -29.2616 -29.5525 PRESSURE: 112080 -123.798 122.703 89.5763 67.9452 -240.376 33.9907 40.8072 -0.647247 41.4996 GPRESSURE: 112080 -73.2924 136.208 -34.9275 86.4376 -156.085 -32.8829 -12.1585 -44.4272 12.4553 PRESSAVG: 112080 -31.568 -40.0934 101.194 -90.736 -87.0345 -19.7112 42.8236 -25.695 106.785 GPRESSAVG: 112080 -32.3475 -43.6304 92.3041 -87.6028 -87.085 -21.2424 43.5717 -18.0027 109.626 TIMING: 112080 CPU: 338.144, 0.00295619/step Wall: 338.144, 0.00295619/step, 9.85396e-05 hours remaining, 209.261719 MB of memory in use. ENERGY: 112080 584.4800 1814.9746 1923.9514 100.9455 -222283.1437 20935.3734 102.0207 0.0000 27700.8876 -169120.5104 241.9187 -196821.3981 -169040.3234 242.7451 -107.5579 -72.3072 536348.5832 -3.9390 -3.2689 LDB: ============= START OF LOAD BALANCING ============== 341.914 LDB: ============== END OF LOAD BALANCING =============== 341.914 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 341.915 PRESSURE: 112120 231.451 66.9136 209.502 -8.90206 -143.664 -201.686 121.289 -270.731 -54.3208 GPRESSURE: 112120 219.839 43.7068 191.141 3.0358 -108.199 -183.946 184.713 -274.292 34.9409 PRESSAVG: 112120 -3.96879 35.7875 108.61 -30.432 -65.1077 -25.0618 55.8447 -76.5666 -39.592 GPRESSAVG: 112120 -5.38114 31.4876 111.45 -31.728 -62.7924 -25.8221 51.8915 -73.8695 -41.1871 TIMING: 112120 CPU: 338.266, 0.00304548/step Wall: 338.266, 0.00304548/step, 6.76774e-05 hours remaining, 208.742188 MB of memory in use. ENERGY: 112120 645.9153 1800.5286 1949.7764 104.9481 -222902.9807 21266.8027 97.3913 0.0000 27930.5863 -169107.0320 243.9248 -197037.6183 -169028.6734 243.6071 11.1553 48.8604 534892.9777 -36.2228 -36.4535 PRESSURE: 112160 -167.154 -74.2194 -19.5533 -126.85 0.985353 122.483 -104.678 76.2475 -55.2088 GPRESSURE: 112160 -94.2742 -26.1425 12.2711 -133.031 20.5837 107.008 -79.6608 77.8471 -42.1671 PRESSAVG: 112160 -13.9677 -58.6299 124.639 -124.035 -109.302 20.4861 24.2535 -27.6455 102.212 GPRESSAVG: 112160 -8.6692 -48.1146 119.472 -128.416 -115.204 21.0726 23.8826 -34.8093 102.824 TIMING: 112160 CPU: 338.381, 0.00289575/step Wall: 338.381, 0.00289575/step, 3.2175e-05 hours remaining, 208.742188 MB of memory in use. ENERGY: 112160 618.5139 1792.2412 1945.8912 91.1602 -222447.1727 21015.1569 102.0662 0.0000 27840.4533 -169041.6897 243.1376 -196882.1430 -168959.2467 242.6282 -73.7926 -38.6192 534940.0790 -7.0192 -7.0166 PRESSURE: 112200 -112.959 -83.2119 37.9036 -117.989 127.055 -140.277 55.8522 -164.771 380.675 GPRESSURE: 112200 14.5402 -51.2417 149.999 -95.2979 114.506 -147.859 22.4432 -128.114 375.337 PRESSAVG: 112200 -47.2094 -73.2211 -0.837826 -118.491 10.3456 -14.7458 -40.1403 -53.6631 45.3518 GPRESSAVG: 112200 -54.2026 -77.7513 6.26225 -114.758 19.2627 -10.4037 -39.2338 -47.4754 43.3563 TIMING: 112200 CPU: 338.498, 0.00292096/step Wall: 338.498, 0.00292096/step, 0 hours remaining, 208.742188 MB of memory in use. ENERGY: 112200 611.1020 1837.0426 1925.1935 110.2014 -222469.9073 21096.6708 97.6465 0.0000 27743.4988 -169048.5517 242.2909 -196792.0505 -168964.4840 242.0884 131.5901 168.1280 535156.8137 2.8293 2.8055 TCL: Setting parameter langevintemp to 246 TCL: Setting parameter langevinpistontemp to 246 TCL: Running for 600 steps PRESSURE: 112200 -105.342 -84.2972 38.9792 -119.074 123.079 -140.412 56.9275 -164.906 379.291 GPRESSURE: 112200 15.148 -51.7154 149.234 -95.7714 114.66 -147.821 21.6781 -128.076 375.769 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 112200 611.1020 1837.0426 1925.1935 110.2014 -222469.9075 21096.6708 97.6465 0.0000 27742.6730 -169049.3777 242.2837 -196792.0507 -168969.2887 242.2837 132.3426 168.5258 535156.8137 132.3426 168.5258 LDB: ============= START OF LOAD BALANCING ============== 342.212 LDB: Largest compute 4827 load 0.028502 is 24.2% of average load 0.117872 LDB: Average compute 0.001718 is 1.5% of average load 0.117872 LDB: TIME 342.215 LOAD: AVG 0.117872 MAX 0.168596 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.742 MB LDB: TIME 342.215 LOAD: AVG 0.117872 MAX 0.168596 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.742 MB LDB: TIME 342.215 LOAD: AVG 0.117872 MAX 0.168596 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.742 MB LDB: ============== END OF LOAD BALANCING =============== 342.217 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 342.222 PRESSURE: 112240 116.951 55.6547 -78.5991 37.308 -154.163 121.078 -67.1784 92.213 8.6762 GPRESSURE: 112240 119.516 3.71095 -132.306 18.9552 -118.491 92.6865 13.2506 93.4354 72.6082 PRESSAVG: 112240 36.7274 -84.9889 -75.2879 -102.111 76.9445 11.618 -46.095 -9.91228 -59.2981 GPRESSAVG: 112240 37.6258 -74.9408 -76.9695 -102.936 77.35 8.56744 -39.2947 -12.495 -61.0118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112240 CPU: 338.632, 0.0031643/step Wall: 338.632, 0.0031643/step, 0.000492224 hours remaining, 209.773438 MB of memory in use. ENERGY: 112240 629.6065 1860.1130 1927.3963 107.3520 -222583.3564 21114.7139 101.0965 0.0000 27846.7023 -168996.3759 243.1922 -196843.0782 -168915.5157 242.2856 -9.5121 24.5442 536359.3523 18.1246 17.9880 PRESSURE: 112280 -32.8767 -31.7257 19.584 -51.9459 -38.3725 23.1513 -30.1481 37.7311 84.5544 GPRESSURE: 112280 47.3813 -64.46 61.1849 -67.661 -41.2459 108.54 -11.0443 -36.8483 123.538 PRESSAVG: 112280 60.988 -77.0955 -5.99584 -95.6006 -18.9182 53.4712 -31.2466 21.9016 -63.7573 GPRESSAVG: 112280 58.7841 -95.4164 -9.22303 -82.5676 -20.0248 60.4597 -30.0395 14.0095 -59.5943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112280 CPU: 338.749, 0.00292481/step Wall: 338.749, 0.00292481/step, 0.000422473 hours remaining, 209.773438 MB of memory in use. ENERGY: 112280 597.6591 1830.6483 1921.8366 102.2498 -222483.5063 21067.9926 98.7826 0.0000 27868.8748 -168995.4625 243.3858 -196864.3373 -168914.7477 243.0625 4.4351 43.2245 535692.9209 -7.2292 -6.9450 PRESSURE: 112320 -11.991 -20.3435 76.5696 -106.116 20.5923 51.6371 7.67498 110.721 -26.7882 GPRESSURE: 112320 1.90142 -38.3366 84.6284 -13.0575 76.4748 169.753 22.402 47.1722 12.3828 PRESSAVG: 112320 -17.5173 -2.21005 69.4282 -45.0602 -3.25712 41.4974 13.6192 99.0176 0.972133 GPRESSAVG: 112320 -15.1156 -5.04653 72.7454 -48.5662 -5.98738 45.1559 7.51208 97.6058 0.881038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112320 CPU: 338.865, 0.00290319/step Wall: 338.865, 0.00290319/step, 0.000387092 hours remaining, 209.773438 MB of memory in use. ENERGY: 112320 620.9658 1802.3084 1928.8805 103.9164 -222452.6364 20935.1418 99.4019 0.0000 28009.6040 -168952.4177 244.6148 -196962.0217 -168868.8803 242.8350 -6.0623 30.2530 535009.6989 -6.6007 -6.7407 PRESSURE: 112360 -51.5458 117.779 127.561 -3.35272 -209.701 -42.6086 34.7034 32.8868 133.489 GPRESSURE: 112360 -29.331 46.4161 71.7416 22.1586 -137.818 -52.0044 107.536 -11.0204 143.892 PRESSAVG: 112360 -77.8526 77.0958 96.3418 -41.6362 14.9698 16.3148 21.942 81.4628 123.835 GPRESSAVG: 112360 -74.5661 85.0424 97.4828 -42.7292 19.0911 7.43183 20.0669 88.9901 116.807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112360 CPU: 338.981, 0.0028997/step Wall: 338.981, 0.0028997/step, 0.000354408 hours remaining, 209.773438 MB of memory in use. ENERGY: 112360 639.1119 1787.5509 1922.8020 98.6791 -222479.6648 21147.5313 99.4994 0.0000 27850.3402 -168934.1498 243.2239 -196784.4901 -168860.3668 243.6165 -42.5861 -7.7524 536000.0216 20.3175 20.4439 PRESSURE: 112400 -32.7236 38.4884 91.6467 -76.1165 -136.961 -102.556 -23.9774 -42.4657 -98.788 GPRESSURE: 112400 -24.2148 24.6841 71.1301 -168.333 -130.878 -130.914 0.0951526 -14.3783 0.69975 PRESSAVG: 112400 60.4365 180.019 143.339 50.3262 8.28345 -18.4637 34.2583 49.9673 -28.9213 GPRESSAVG: 112400 58.0081 178.341 141.271 50.1236 4.76752 -13.4218 42.6008 43.2057 -23.9888 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112400 CPU: 339.096, 0.00288466/step Wall: 339.096, 0.00288466/step, 0.000320518 hours remaining, 209.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112400 628.1142 1755.6064 1911.4369 111.5408 -222353.7817 21074.2954 93.5563 0.0000 27878.5336 -168900.6982 243.4702 -196779.2317 -168821.0258 243.2982 -89.4909 -51.4644 536789.9144 13.2662 12.9289 PRESSURE: 112440 -267.222 115.732 140.815 113.151 -296.271 -59.7375 36.2572 -57.6305 -207.459 GPRESSURE: 112440 -227.701 133.172 116.603 137.18 -243.754 -44.9217 9.1604 -33.9299 -186.043 PRESSAVG: 112440 22.0464 30.2661 102.347 -35.7194 -56.1741 17.5175 11.9288 40.4787 -95.5243 GPRESSAVG: 112440 28.8272 31.1006 103.078 -42.486 -55.7367 12.1332 1.26141 48.333 -101.913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112440 CPU: 339.211, 0.00286535/step Wall: 339.211, 0.00286535/step, 0.000286535 hours remaining, 209.773438 MB of memory in use. ENERGY: 112440 630.9827 1816.4250 1927.3864 105.0129 -222313.7097 20976.7984 98.5491 0.0000 27893.2878 -168865.2673 243.5990 -196758.5551 -168785.3139 243.4439 -256.9838 -219.1660 537089.9490 -43.2174 -42.9410 PRESSURE: 112480 44.858 -67.1481 96.5503 9.25917 153.569 130.176 -26.0083 91.5883 57.7567 GPRESSURE: 112480 64.6462 -13.4171 60.877 -52.2642 213.067 150.465 84.1376 109.932 89.1418 PRESSAVG: 112480 -61.2583 6.12562 111.755 48.7219 72.0125 -66.3041 -10.331 -80.9943 -14.0294 GPRESSAVG: 112480 -65.6193 5.36502 112.972 54.1667 70.3013 -68.4117 -4.96603 -80.1143 -10.263 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112480 CPU: 339.326, 0.00288858/step Wall: 339.326, 0.00288858/step, 0.000256763 hours remaining, 209.773438 MB of memory in use. ENERGY: 112480 643.1933 1809.7655 1919.4075 95.6575 -222539.1826 21207.1150 109.1928 0.0000 27901.4952 -168853.3558 243.6707 -196754.8510 -168770.2913 242.7392 85.3945 122.2848 536950.1248 -1.0917 -1.8603 PRESSURE: 112520 43.5445 -210.224 146.8 -75.9991 -155.46 -14.9273 65.431 10.9293 -131.348 GPRESSURE: 112520 61.805 -178.066 203.476 -80.4967 -79.6914 25.1551 47.1376 -41.8323 -121.143 PRESSAVG: 112520 98.0592 -148.475 88.9923 -35.6198 -28.0804 32.3379 -0.0743332 12.4039 -10.8696 GPRESSAVG: 112520 91.8239 -145.703 94.5028 -33.6679 -21.9918 33.0589 -10.1997 12.0552 -11.6385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112520 CPU: 339.441, 0.00286678/step Wall: 339.441, 0.00286678/step, 0.000222972 hours remaining, 209.773438 MB of memory in use. ENERGY: 112520 636.2404 1807.3384 1905.7066 107.6658 -222076.2629 20792.3208 96.5013 0.0000 27892.0851 -168838.4046 243.5885 -196730.4896 -168755.4697 243.7266 -81.0876 -46.3430 536456.3592 19.7031 19.3979 PRESSURE: 112560 102.345 -115.926 -55.5743 -63.812 17.6093 -220.292 -77.4432 -127.487 50.0624 GPRESSURE: 112560 96.9862 -129.554 -52.7653 -48.5151 86.3696 -149.964 -42.8672 -109.001 85.7021 PRESSAVG: 112560 66.6069 -120.946 90.8028 -21.495 -138.282 -156.8 12.0126 -93.7605 -17.6559 GPRESSAVG: 112560 64.9802 -126.341 85.472 -11.6763 -142.122 -149.862 21.3763 -94.4082 -12.9991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112560 CPU: 339.556, 0.00288213/step Wall: 339.556, 0.00288212/step, 0.000192142 hours remaining, 209.773438 MB of memory in use. ENERGY: 112560 626.7994 1807.9173 1924.3157 108.6999 -222479.0641 21167.2873 90.6677 0.0000 27993.7792 -168759.5976 244.4766 -196753.3769 -168676.0981 243.9620 56.6722 89.6859 535951.8141 -29.7771 -30.0468 PRESSURE: 112600 193.079 52.3899 -241.562 4.55753 -158.339 151.196 -141.71 272.468 253.545 GPRESSURE: 112600 242.703 26.1399 -217.097 48.963 -80.3117 203.667 -179.412 233.193 232.381 PRESSAVG: 112600 210.616 -27.7229 -61.4091 -34.59 -157.973 -80.0736 -19.5792 30.0571 59.7884 GPRESSAVG: 112600 214.581 -21.8481 -63.847 -46.5837 -157.448 -86.5496 -22.0798 33.4623 55.5208 TIMING: 112600 CPU: 339.672, 0.00289816/step Wall: 339.672, 0.00289816/step, 0.000161009 hours remaining, 209.773438 MB of memory in use. ENERGY: 112600 638.3965 1786.2582 1940.2179 103.1255 -222652.5239 21348.0476 101.3410 0.0000 27978.2335 -168756.9039 244.3409 -196735.1374 -168673.2225 244.2374 96.0951 131.5908 535001.3412 37.4772 37.5510 PRESSURE: 112640 248.716 37.0376 -89.0804 -33.8468 -39.802 21.522 74.0324 39.5991 -259.823 GPRESSURE: 112640 281.905 78.6528 -94.9936 -90.3325 -22.2373 -5.20136 28.5164 22.9526 -209.363 PRESSAVG: 112640 124.58 126.32 -105.322 53.6379 -69.8933 39.7113 23.4255 112.116 -8.68986 GPRESSAVG: 112640 126.481 118.327 -96.2073 56.6286 -70.7344 54.0749 15.5076 91.186 -10.8442 TIMING: 112640 CPU: 339.788, 0.00290869/step Wall: 339.788, 0.00290869/step, 0.000129275 hours remaining, 209.773438 MB of memory in use. ENERGY: 112640 624.0539 1789.3734 1930.4922 105.2153 -222176.3252 21005.7243 100.7073 0.0000 27923.8228 -168696.9361 243.8657 -196620.7589 -168611.3274 243.7456 -16.9698 16.7682 535699.8025 15.3324 14.9675 PRESSURE: 112680 51.1494 64.9257 -120.041 56.1113 -12.2805 91.5028 78.8545 62.9814 -145.408 GPRESSURE: 112680 67.9672 -11.2856 -164.109 42.4164 15.7358 65.3943 103.458 127.579 -87.7144 PRESSAVG: 112680 150.129 66.6902 -205.898 27.6776 3.16881 18.0837 -18.0725 17.6738 -147.879 GPRESSAVG: 112680 147.137 71.8683 -209.266 21.8795 6.92973 6.51574 -14.8085 38.9966 -148.304 TIMING: 112680 CPU: 339.905, 0.00291583/step Wall: 339.905, 0.00291583/step, 9.71945e-05 hours remaining, 209.773438 MB of memory in use. ENERGY: 112680 652.1731 1774.1024 1918.0854 90.9036 -222447.7439 21111.2212 99.5080 0.0000 28082.3624 -168719.3877 245.2503 -196801.7502 -168638.9520 243.7405 -35.5130 -1.3371 535011.6538 1.8065 1.9211 PRESSURE: 112720 -26.8759 72.6211 -291.028 102.254 93.1953 29.0781 -120.008 -68.8428 7.61389 GPRESSURE: 112720 78.4827 64.8539 -337.804 108.715 111.486 59.01 -89.2712 -64.4074 5.14893 PRESSAVG: 112720 22.1226 52.674 -232.631 70.4283 81.7395 179.306 -50.393 122.339 -65.1256 GPRESSAVG: 112720 25.0213 52.0163 -242.247 68.561 76.1884 179.58 -44.4716 113.417 -62.7799 TIMING: 112720 CPU: 340.02, 0.0028792/step Wall: 340.02, 0.0028792/step, 6.39823e-05 hours remaining, 209.773438 MB of memory in use. ENERGY: 112720 657.6224 1742.2419 1932.9578 99.7045 -222413.9463 21169.8789 99.2274 0.0000 28024.1000 -168688.2134 244.7414 -196712.3134 -168601.8581 244.0359 24.6444 65.0391 535393.6400 12.9122 12.8099 PRESSURE: 112760 66.8038 -27.8681 100.207 -18.7767 -135.664 176.607 223.729 78.0062 -288.183 GPRESSURE: 112760 154.6 -55.3092 162.246 -50.3735 -75.9253 141.294 112.033 45.8588 -339.677 PRESSAVG: 112760 31.5528 -26.9785 -181.762 -15.5636 110.331 160.627 -36.366 61.3968 -117.729 GPRESSAVG: 112760 32.1305 -19.7299 -180.846 -17.2718 107.402 160.352 -36.9922 61.8395 -116.573 TIMING: 112760 CPU: 340.137, 0.0029271/step Wall: 340.137, 0.0029271/step, 3.25233e-05 hours remaining, 209.773438 MB of memory in use. ENERGY: 112760 633.3739 1824.5121 1909.7316 97.9160 -222372.4878 21020.7873 105.2169 0.0000 28038.8248 -168742.1250 244.8700 -196780.9498 -168660.3879 244.0445 -119.0145 -87.0008 535518.6637 8.0518 7.6529 PRESSURE: 112800 215.927 17.8326 -99.7641 -19.5656 268.714 40.7268 -69.9216 -34.6321 237.295 GPRESSURE: 112800 265.498 29.6455 -33.6158 -3.15381 243.636 43.8032 -70.1874 43.9893 308.129 PRESSAVG: 112800 18.0846 27.5775 -24.8863 10.2071 67.0815 142.418 49.6815 51.2694 -122.549 GPRESSAVG: 112800 17.67 20.4133 -17.8292 21.7083 65.428 132.1 59.7801 56.1296 -122.34 TIMING: 112800 CPU: 340.254, 0.00291053/step Wall: 340.254, 0.00291053/step, 0 hours remaining, 209.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112800 635.1708 1781.4590 1922.7960 88.1939 -222616.2412 21438.4335 98.5631 0.0000 27887.5475 -168764.0774 243.5489 -196651.6248 -168680.6409 243.8648 240.6454 272.4212 535202.3595 -12.4608 -13.0806 TCL: Setting parameter langevintemp to 247 TCL: Setting parameter langevinpistontemp to 247 TCL: Running for 600 steps PRESSURE: 112800 216.844 20.5965 -100.507 -16.8019 265.675 40.5348 -70.6645 -34.8245 233.299 GPRESSURE: 112800 266.052 30.2939 -33.8021 -2.50568 243.519 44.4268 -70.3738 44.6126 308.15 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 635.1708 1781.4590 1922.7960 88.1939 -222616.2410 21438.4335 98.5631 0.0000 27886.7062 -168764.9185 243.5415 -196651.6247 -168683.8615 243.5415 238.6057 272.5738 535202.3595 238.6057 272.5738 PRESSURE: 112840 226.751 26.777 23.4469 -68.9558 242.304 95.5872 -92.4745 105.537 4.44737 GPRESSURE: 112840 265.742 92.2038 87.298 -101.105 244.833 47.3533 -125.993 187.629 68.0275 PRESSAVG: 112840 80.3322 52.4005 46.8779 -4.01775 20.7844 98.4587 -4.89358 66.2412 -3.2863 GPRESSAVG: 112840 81.8486 55.0873 46.682 -5.57993 30.4546 106.632 -14.3042 66.4279 -13.5397 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112840 CPU: 340.378, 0.00293572/step Wall: 340.378, 0.00293572/step, 0.000456667 hours remaining, 209.773438 MB of memory in use. ENERGY: 112840 637.3595 1805.9906 1928.1083 91.8611 -222521.1922 21327.0360 98.8015 0.0000 27904.6586 -168727.3766 243.6983 -196632.0352 -168644.9008 243.4563 157.8341 192.8676 534856.6970 32.6101 32.9212 PRESSURE: 112880 -27.6727 158.705 -60.5482 -6.32603 117.522 30.0576 -146.942 71.0234 -258.329 GPRESSURE: 112880 -7.88563 217.664 -99.4969 72.3051 103.05 -7.46889 -90.0062 153.674 -151.176 PRESSAVG: 112880 96.2792 137.911 -54.085 4.40724 -22.6972 70.2499 -160.741 89.479 -27.1062 GPRESSAVG: 112880 86.4684 145.276 -52.9822 3.97996 -26.861 70.9074 -161.894 90.2963 -14.4886 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112880 CPU: 340.495, 0.00292617/step Wall: 340.495, 0.00292617/step, 0.000422669 hours remaining, 209.773438 MB of memory in use. ENERGY: 112880 610.1779 1816.2491 1926.3250 97.4489 -221900.0820 20800.0246 103.9800 0.0000 27830.9916 -168714.8850 243.0550 -196545.8766 -168635.1001 243.2179 -56.1600 -18.6705 536156.8907 15.4919 15.0396 PRESSURE: 112920 96.6611 -32.6465 -56.9906 -170.414 -185.468 -147.622 -158.033 -51.1052 -111.523 GPRESSURE: 112920 96.4854 2.13146 25.2551 -107.574 -86.9635 -135.786 -288.152 -19.1674 -118.599 PRESSAVG: 112920 93.1242 81.6816 30.239 -78.5135 -31.5547 -210.249 -65.343 -140.05 -84.1143 GPRESSAVG: 112920 99.1052 85.285 24.8246 -92.6293 -32.5921 -214.753 -58.838 -145.506 -88.9573 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112920 CPU: 340.612, 0.00293582/step Wall: 340.612, 0.00293582/step, 0.000391442 hours remaining, 209.773438 MB of memory in use. ENERGY: 112920 632.7020 1824.1974 1899.2768 97.8831 -221775.1156 20738.8942 100.1156 0.0000 27790.9298 -168691.1168 242.7051 -196482.0465 -168608.4529 242.9074 -66.7765 -36.3589 536323.8044 -7.5149 -7.4814 PRESSURE: 112960 -129.536 187.567 116.78 139.185 -141.417 -306.023 5.12168 -108.733 -42.7313 GPRESSURE: 112960 -96.3384 142.893 83.3836 66.0415 -109.597 -326.679 -16.4726 -140.066 -3.33071 PRESSAVG: 112960 144.186 116.132 -1.33913 26.5306 0.894036 -158.138 -106.543 5.02035 -120.562 GPRESSAVG: 112960 144.179 114.832 0.184555 38.3888 -1.74455 -160.369 -111.416 12.9004 -118.117 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112960 CPU: 340.727, 0.00288056/step Wall: 340.727, 0.00288056/step, 0.000352068 hours remaining, 209.773438 MB of memory in use. ENERGY: 112960 651.6512 1783.6278 1933.2185 93.7006 -222055.7438 20849.8118 103.0001 0.0000 27952.5184 -168688.2152 244.1163 -196640.7337 -168599.8926 243.6015 -104.5616 -69.7554 535745.6631 8.1726 8.1055 PRESSURE: 113000 142.545 -57.5214 155.221 -41.4369 -136.34 -69.3937 102.205 65.9689 -399.701 GPRESSURE: 113000 166.582 -164.855 174.514 11.2094 -79.1107 -119.559 167.519 134.054 -363.688 PRESSAVG: 113000 120.456 10.9715 43.2902 -10.3084 -91.3402 -177.385 -40.284 -17.9035 -82.4072 GPRESSAVG: 113000 119.99 -3.22748 46.8121 -13.0692 -89.6406 -179.663 -42.1978 -9.41801 -83.5319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113000 CPU: 340.847, 0.00299227/step Wall: 340.847, 0.00299227/step, 0.000332475 hours remaining, 209.773438 MB of memory in use. ENERGY: 113000 650.8901 1783.9579 1929.5495 95.7865 -221909.5920 20943.4208 98.7881 0.0000 27735.7276 -168671.4715 242.2230 -196407.1992 -168586.5771 243.1912 -131.1651 -92.0722 535966.2398 -17.7638 -17.7274 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 350.039 -284.695 24.6478 -219.048 -249.774 -383.21 23.5604 -365.321 -249.169 GPRESSURE: 113040 360.305 -239.865 -22.5211 -259.977 -157.869 -437.151 60.1539 -356.105 -240.165 PRESSAVG: 113040 151.431 -149.357 -8.98367 -106.933 -81.6297 -104.935 -25.9185 -22.0902 -90.753 GPRESSAVG: 113040 150.852 -140.783 -12.3884 -106.006 -76.0332 -95.4418 -32.0252 -36.7639 -96.3934 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113040 CPU: 341.171, 0.00808874/step Wall: 341.171, 0.00808874/step, 0.000808874 hours remaining, 209.898438 MB of memory in use. ENERGY: 113040 641.1682 1844.0322 1931.6543 103.7744 -222316.0230 21206.1309 104.4708 0.0000 27883.6139 -168601.1781 243.5145 -196484.7921 -168520.8761 243.8904 -49.6346 -12.5767 535273.6561 -6.9839 -7.1917 PRESSURE: 113080 -228.358 -87.5068 68.1546 -56.7602 -267.445 181.621 7.14807 88.4819 -101.71 GPRESSURE: 113080 -207.133 -31.7963 -7.4428 -67.2996 -222.007 227.385 35.8593 104.792 -65.1467 PRESSAVG: 113080 103.044 -93.6358 47.6906 -37.4622 -56.5472 -121.121 2.81626 -175.35 -113.939 GPRESSAVG: 113080 100.882 -92.6295 50.7209 -43.373 -60.192 -116.403 11.5815 -171.601 -107.526 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113080 CPU: 341.287, 0.00290049/step Wall: 341.287, 0.00290049/step, 0.000257821 hours remaining, 209.898438 MB of memory in use. ENERGY: 113080 660.3292 1806.2365 1925.8698 101.9906 -222014.9933 20766.8319 102.0139 0.0000 28023.4621 -168628.2592 244.7359 -196651.7213 -168543.5939 243.8021 -199.1711 -164.7622 535849.3570 -22.4806 -22.2787 PRESSURE: 113120 -208.875 80.2551 3.24907 66.2355 -149.86 118.211 -89.6132 -20.5489 -220.609 GPRESSURE: 113120 -153.63 145.698 -21.4819 94.3564 -126.044 60.1771 -103.697 -37.4888 -200.608 PRESSAVG: 113120 21.2228 -15.6477 -73.4787 -6.44404 8.8716 190.603 -134.771 73.7237 -2.85951 GPRESSAVG: 113120 20.8143 -19.8976 -78.7009 -4.01558 7.48985 184.017 -134.719 72.1615 -2.35575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113120 CPU: 341.403, 0.00289829/step Wall: 341.403, 0.00289829/step, 0.000225422 hours remaining, 209.898438 MB of memory in use. ENERGY: 113120 659.8589 1854.1286 1923.3883 100.6054 -221999.5743 20808.7070 101.8105 0.0000 27937.9461 -168613.1294 243.9890 -196551.0756 -168527.2436 243.6539 -193.1147 -160.0939 535216.4706 9.0783 8.6495 PRESSURE: 113160 149.828 -137.128 236.878 -172.693 85.6083 45.9407 79.822 -22.0666 63.6274 GPRESSURE: 113160 234.049 -118.005 182.09 -185.094 66.6052 -30.0492 33.3721 23.5601 117.336 PRESSAVG: 113160 108.902 -99.5133 84.8504 -119.46 -79.2041 41.1485 -64.4634 -67.5623 -15.4148 GPRESSAVG: 113160 114.53 -103.2 91.8147 -120.994 -81.2942 46.538 -69.1189 -69.1654 -18.5538 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113160 CPU: 341.519, 0.00289952/step Wall: 341.519, 0.00289952/step, 0.000193301 hours remaining, 209.898438 MB of memory in use. ENERGY: 113160 659.3979 1797.4497 1905.5748 105.6779 -222500.8481 21238.5061 106.2134 0.0000 28027.9047 -168660.1236 244.7747 -196688.0283 -168581.0943 244.2519 99.6880 139.3299 534643.7816 4.7610 4.8940 PRESSURE: 113200 -14.7012 59.8449 1.46439 -36.0593 -27.2882 -159.332 -92.7606 -212.843 111.49 GPRESSURE: 113200 -22.4559 96.9792 49.6121 -39.3426 46.6673 -151.105 -115.422 -256.31 151.535 PRESSAVG: 113200 39.6584 18.0593 52.6314 -56.7208 6.03612 25.9157 -74.867 -26.0457 94.3094 GPRESSAVG: 113200 38.4157 30.9116 43.1114 -55.6504 7.84884 18.7307 -63.797 -24.3571 92.7463 TIMING: 113200 CPU: 341.635, 0.00290019/step Wall: 341.635, 0.00290019/step, 0.000161122 hours remaining, 209.898438 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: 113200 645.9609 1799.4081 1943.9278 99.2822 -222370.2265 21023.3375 98.8596 0.0000 28108.7426 -168650.7077 245.4806 -196759.4504 -168563.1694 244.8080 23.1668 58.5821 534887.5160 46.6680 46.3369 PRESSURE: 113240 80.8842 166.004 -124.772 53.9679 56.0508 206.273 -98.2022 78.2243 -223.974 GPRESSURE: 113240 157.475 196.814 -51.1974 66.1891 28.9128 218.924 -105.129 -6.0165 -162.288 PRESSAVG: 113240 97.9516 99.891 -0.0907195 -5.8192 12.3452 24.1759 -45.8484 -81.6428 -108.401 GPRESSAVG: 113240 93.8477 90.5224 4.65359 -4.77447 12.2537 20.8276 -48.015 -77.0441 -105.032 TIMING: 113240 CPU: 341.751, 0.00290142/step Wall: 341.751, 0.00290142/step, 0.000128952 hours remaining, 209.898438 MB of memory in use. ENERGY: 113240 637.9752 1817.4900 1935.7323 94.8392 -222026.3268 20880.9771 99.5431 0.0000 27908.1579 -168651.6120 243.7289 -196559.7699 -168566.3139 244.0505 -29.0129 8.0331 534942.0918 0.6318 0.3565 PRESSURE: 113280 -27.977 3.31035 -75.4556 -40.6212 143.185 109.358 62.4579 -56.3999 193.732 GPRESSURE: 113280 70.16 -67.3415 44.936 -8.60906 147.929 98.5384 50.3259 -22.2823 194.19 PRESSAVG: 113280 -46.6284 40.1503 -78.1187 -44.5585 -59.0681 24.903 10.2529 -121.228 -32.7021 GPRESSAVG: 113280 -42.6133 31.4485 -78.2739 -28.3189 -63.2558 39.6732 7.71282 -129.77 -33.2706 TIMING: 113280 CPU: 341.867, 0.00290778/step Wall: 341.867, 0.00290778/step, 9.69259e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 113280 646.2404 1814.1184 1909.7011 106.1535 -222583.2542 21308.1376 111.6575 0.0000 28005.3838 -168681.8621 244.5780 -196687.2458 -168600.0681 243.9970 102.9798 137.4264 534534.1717 -46.1329 -46.3799 PRESSURE: 113320 262.489 60.7435 58.2839 39.7644 -250.776 -15.579 223.233 -85.9233 -51.2545 GPRESSURE: 113320 322.439 77.7911 106.613 6.81024 -204.92 -30.5733 144.822 -106.761 -57.0744 PRESSAVG: 113320 248.218 40.3503 -87.2649 21.7108 -73.8669 4.858 83.3835 -108.125 42.3407 GPRESSAVG: 113320 248.756 63.4485 -75.931 7.25583 -68.5712 -13.0522 70.5205 -105.745 35.7023 TIMING: 113320 CPU: 341.983, 0.00289616/step Wall: 341.983, 0.00289616/step, 6.43592e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 113320 649.2213 1832.8606 1933.2428 96.8472 -222370.6047 21073.4087 106.0749 0.0000 27989.0264 -168689.9229 244.4351 -196678.9494 -168604.3014 245.1090 -13.1804 20.1480 534911.3363 72.2305 71.9625 PRESSURE: 113360 292.914 -12.1856 -213.712 -54.6071 -48.882 -126.136 -49.3106 -139.93 -60.7318 GPRESSURE: 113360 369.257 -10.9668 -159.621 -75.1996 -25.3908 -100.622 -65.6496 -171.452 -54.2302 PRESSAVG: 113360 187.906 21.192 -160.831 -20.3027 -110.504 -84.4493 6.15433 -141.744 -87.9735 GPRESSAVG: 113360 186.479 10.4534 -170.999 -16.3969 -114.429 -80.6648 15.5799 -135.953 -82.5598 TIMING: 113360 CPU: 342.099, 0.00289184/step Wall: 342.099, 0.00289184/step, 3.21315e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 113360 622.9751 1832.1324 1915.6670 91.8958 -222234.1807 21069.1985 104.7036 0.0000 27912.9526 -168684.6558 243.7708 -196597.6084 -168598.8439 243.5836 61.1001 96.5454 534806.6104 -3.5238 -3.5032 PRESSURE: 113400 -34.2755 59.6641 11.5717 25.0695 -360.325 -11.469 95.7274 38.5692 -94.6378 GPRESSURE: 113400 -62.5776 62.8731 -66.9917 -4.58667 -308.371 8.31942 155.268 32.2111 2.43763 PRESSAVG: 113400 87.1396 -21.3599 -93.4226 -52.9259 -125.397 -6.56816 20.7268 20.3103 76.3166 GPRESSAVG: 113400 87.335 -17.0376 -98.907 -65.3304 -126.047 -1.52208 20.9238 29.2457 76.3748 TIMING: 113400 CPU: 342.215, 0.00291449/step Wall: 342.215, 0.00291449/step, 0 hours remaining, 209.898438 MB of memory in use. ENERGY: 113400 632.9948 1788.7919 1910.3368 103.0742 -222003.8897 20789.3127 101.3591 0.0000 28007.8445 -168670.1757 244.5995 -196678.0203 -168581.4235 244.5970 -163.0794 -122.8368 534654.6410 12.6863 12.5544 TCL: Setting parameter langevintemp to 248 TCL: Setting parameter langevinpistontemp to 248 TCL: Running for 600 steps PRESSURE: 113400 -35.603 59.7968 10.1687 25.2021 -360.058 -11.4493 94.3242 38.5889 -91.0019 GPRESSURE: 113400 -62.0723 63.0993 -66.8941 -4.36052 -307.223 8.17669 155.365 32.0685 3.26401 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 113400 632.9948 1788.7919 1910.3368 103.0742 -222003.8900 20789.3127 101.3591 0.0000 28007.0178 -168671.0027 244.5923 -196678.0205 -168591.8999 244.5923 -162.2209 -122.0106 534654.6410 -162.2209 -122.0106 PRESSURE: 113440 94.5845 -103.692 52.8581 -134.453 160.755 -16.3373 63.5127 50.3508 3.7241 GPRESSURE: 113440 112.658 -45.3887 52.2282 -86.0969 194.956 9.81121 106.073 30.1687 59.2924 PRESSAVG: 113440 95.7819 36.9309 -29.0215 2.88142 -63.5833 -82.3796 21.0227 -14.4916 -20.8255 GPRESSAVG: 113440 94.094 32.3288 -27.5697 10.3005 -59.2475 -87.5967 16.3938 -27.6152 -23.1698 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113440 CPU: 342.341, 0.0029763/step Wall: 342.341, 0.0029763/step, 0.00046298 hours remaining, 209.898438 MB of memory in use. ENERGY: 113440 630.4266 1821.1473 1944.2526 104.6194 -222195.9135 21070.3948 97.0873 0.0000 27897.9100 -168630.0755 243.6394 -196527.9855 -168548.1060 244.6647 86.3547 122.3019 534935.9784 3.7910 3.8923 PRESSURE: 113480 72.6284 -43.3102 -38.9386 -44.831 57.0758 34.1711 -77.3017 66.6916 56.2806 GPRESSURE: 113480 79.9504 -58.2729 -43.1249 -33.9446 112.381 3.02241 -29.5867 105.235 107.642 PRESSAVG: 113480 -15.892 14.0855 21.0265 -9.81374 -85.0298 -64.0292 -1.72989 -18.83 137.881 GPRESSAVG: 113480 -14.2831 17.111 26.9007 -11.4365 -85.6915 -58.6987 6.19595 -16.7548 136.577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113480 CPU: 342.458, 0.00292316/step Wall: 342.458, 0.00292316/step, 0.000422234 hours remaining, 209.898438 MB of memory in use. ENERGY: 113480 599.3364 1797.6178 1924.5424 94.7776 -222397.1440 21205.9189 102.3738 0.0000 28046.9483 -168625.6287 244.9410 -196672.5771 -168536.0067 244.1767 61.9949 99.9913 535316.4237 12.3196 12.2008 PRESSURE: 113520 247.392 -93.6606 73.7633 -10.2073 -40.4883 118.154 68.9874 71.8468 343.182 GPRESSURE: 113520 267.319 -159.183 14.1632 -4.97455 -38.3381 155.535 98.1148 -37.5997 413.059 PRESSAVG: 113520 62.9273 -164.203 28.4372 -113.648 -113.061 27.295 10.1488 28.4675 128.275 GPRESSAVG: 113520 60.6559 -168.672 23.2055 -108.899 -119.432 32.9288 2.33565 19.9849 136.102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113520 CPU: 342.576, 0.00294427/step Wall: 342.576, 0.00294427/step, 0.000392569 hours remaining, 209.898438 MB of memory in use. ENERGY: 113520 626.3034 1850.2776 1905.4912 100.0645 -222475.3650 21266.1775 101.5099 0.0000 28027.2562 -168598.2847 244.7690 -196625.5408 -168514.1423 244.5237 183.3620 214.0131 534907.7140 26.0471 25.7752 PRESSURE: 113560 -9.93786 -74.2699 -24.72 33.8611 -118.461 77.1735 7.47194 -30.2537 -0.0601838 GPRESSURE: 113560 70.4526 -173.592 -43.1072 80.5934 -122.888 41.4041 78.2079 19.9546 38.0281 PRESSAVG: 113560 140.205 -93.9755 -43.2544 13.1021 -109.263 65.3878 -24.6588 -20.1403 99.3197 GPRESSAVG: 113560 144.78 -92.0145 -46.2023 14.8252 -107.468 57.8194 -28.762 -6.73045 92.8219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113560 CPU: 342.693, 0.00293312/step Wall: 342.693, 0.00293312/step, 0.000358492 hours remaining, 209.898438 MB of memory in use. ENERGY: 113560 639.5650 1828.1163 1925.2858 106.3400 -222020.0920 20916.0005 102.2035 0.0000 27950.4731 -168552.1079 244.0984 -196502.5810 -168471.6576 244.5192 -42.8197 -4.8024 535783.5585 43.4204 43.3780 PRESSURE: 113600 -40.6034 -134.769 -30.4043 -21.2086 7.9116 294.217 44.1918 257.327 -32.2766 GPRESSURE: 113600 11.0888 -158.679 -119.78 -50.3625 21.0666 216.029 109.993 181.565 9.26219 PRESSAVG: 113600 -4.27647 -72.3842 -71.3044 23.0185 -221.953 164.36 -20.4811 91.2246 107.779 GPRESSAVG: 113600 -9.24411 -64.1776 -71.4664 12.7131 -218.638 156.023 -12.1599 91.6877 110.671 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113600 CPU: 342.81, 0.00291571/step Wall: 342.81, 0.00291571/step, 0.000323967 hours remaining, 209.898438 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: 113600 616.8939 1850.7064 1921.3928 97.0948 -222033.7708 20972.2058 100.1949 0.0000 27980.8789 -168494.4032 244.3640 -196475.2822 -168410.0393 244.2864 -21.6561 13.8058 535551.6738 -39.4834 -39.0705 PRESSURE: 113640 23.8154 74.7402 69.2931 104.251 203.502 56.2166 105.06 47.9014 183.295 GPRESSURE: 113640 105.711 123.926 25.8485 145.262 221.824 58.3951 137.58 40.7901 194.481 PRESSAVG: 113640 -52.9399 -15.0043 -40.2148 53.7037 127.11 2.78499 22.3333 -17.4355 52.1851 GPRESSAVG: 113640 -45.869 -14.6427 -32.3228 60.6828 126.319 14.1203 16.66 -32.7678 46.2427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113640 CPU: 342.925, 0.00288295/step Wall: 342.925, 0.00288295/step, 0.000288295 hours remaining, 209.898438 MB of memory in use. ENERGY: 113640 608.5775 1866.2491 1942.1275 97.4626 -222386.1114 21107.5232 94.9657 0.0000 28176.0885 -168493.1171 246.0688 -196669.2057 -168407.7638 243.9460 136.8708 174.0054 534779.7084 42.1185 42.2308 PRESSURE: 113680 -154.605 -100.352 9.39704 -80.6538 -435.272 119.347 -24.2095 119.07 -162.883 GPRESSURE: 113680 -175.666 -21.0867 -23.6207 -152.927 -349.214 124.179 19.0084 97.3589 -129.485 PRESSAVG: 113680 -23.4802 36.5722 -75.2472 65.6731 -56.6426 60.1196 -68.7392 61.7343 147.782 GPRESSAVG: 113680 -33.0613 25.0853 -86.8966 63.6367 -58.1928 60.3963 -63.5919 64.8746 158.46 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113680 CPU: 343.042, 0.0029185/step Wall: 343.042, 0.00291849/step, 0.000259422 hours remaining, 209.898438 MB of memory in use. ENERGY: 113680 642.1926 1847.6962 1916.2279 94.7254 -221892.3760 20732.1415 90.7356 0.0000 28024.9225 -168543.7342 244.7486 -196568.6568 -168461.2881 244.3235 -250.9201 -218.1216 536029.7195 22.5531 22.4019 PRESSURE: 113720 -36.2996 102.471 18.4995 71.0692 -335.692 71.758 -6.90141 111.221 -0.235103 GPRESSURE: 113720 18.5879 127.175 -2.19722 59.9462 -280.01 46.7126 69.8076 132.528 -14.1289 PRESSAVG: 113720 138.188 -30.1315 -21.6164 -35.3004 -129.989 103.498 -59.3581 122.894 71.5658 GPRESSAVG: 113720 139.21 -31.1512 -20.0164 -35.252 -129.596 102.12 -64.1547 123.45 70.4217 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113720 CPU: 343.159, 0.00292757/step Wall: 343.159, 0.00292757/step, 0.0002277 hours remaining, 209.898438 MB of memory in use. ENERGY: 113720 639.6786 1810.6884 1916.4004 107.0452 -221935.5530 20871.5825 90.6321 0.0000 27994.2636 -168505.2620 244.4809 -196499.5256 -168426.8656 244.5577 -124.0755 -91.8505 536365.1897 26.5882 26.6787 PRESSURE: 113760 145.847 -3.07454 -24.4811 -100.916 -307.267 89.9281 -28.9499 96.7996 -7.86884 GPRESSURE: 113760 154.816 -57.0948 -21.7094 -129.222 -279.343 79.1391 -44.5457 57.0693 55.6953 PRESSAVG: 113760 130.313 94.3009 55.9605 35.6025 -137.073 -22.4027 37.7169 4.92317 -88.9953 GPRESSAVG: 113760 133.246 87.8119 60.2413 38.6536 -137.85 -20.065 46.7562 17.7891 -91.559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113760 CPU: 343.276, 0.00292513/step Wall: 343.276, 0.00292513/step, 0.000195008 hours remaining, 209.898438 MB of memory in use. ENERGY: 113760 644.7556 1818.5267 1945.8373 96.2633 -222148.1387 21017.9856 95.7249 0.0000 28058.9476 -168470.0977 245.0458 -196529.0454 -168389.4956 244.1073 -56.4294 -22.9437 536099.0853 -31.9183 -32.0544 PRESSURE: 113800 -43.7491 -143.988 -19.2931 -242.918 -363.227 106.49 -9.33406 -37.2765 -132.847 GPRESSURE: 113800 0.814745 -118.818 26.5925 -216.752 -338.906 108.81 -47.6577 10.8964 -104.06 PRESSAVG: 113800 146.434 -62.4573 -5.91802 -172.623 -254.209 78.0359 -1.10253 6.01414 141.431 GPRESSAVG: 113800 144.779 -54.9751 -5.99654 -171.989 -252.598 82.9391 -3.26247 0.231971 141.771 TIMING: 113800 CPU: 343.393, 0.00291924/step Wall: 343.393, 0.00291924/step, 0.00016218 hours remaining, 209.898438 MB of memory in use. ENERGY: 113800 672.0201 1808.7696 1918.7246 109.6771 -221727.1547 20789.0566 106.6606 0.0000 27896.9078 -168425.3384 243.6306 -196322.2462 -168339.7857 244.6146 -179.9408 -147.3837 536586.1647 11.2187 11.3173 PRESSURE: 113840 -132.346 18.553 147.59 -18.4289 -315.58 175.93 145.234 11.6897 -334.434 GPRESSURE: 113840 -112.562 -25.5805 150.405 -48.1103 -293.896 220.121 155.571 -24.8659 -261.602 PRESSAVG: 113840 44.5672 -2.83776 10.4054 -65.5917 -18.3591 119.524 13.0549 -43.9417 -2.48927 GPRESSAVG: 113840 46.596 -4.34044 2.01614 -68.4407 -22.2505 117.805 22.8056 -51.6551 -0.037399 TIMING: 113840 CPU: 343.51, 0.00294559/step Wall: 343.51, 0.00294559/step, 0.000130915 hours remaining, 209.898438 MB of memory in use. ENERGY: 113840 657.7764 1882.9141 1954.1544 104.8480 -221691.9046 20592.3219 105.4225 0.0000 28036.1171 -168358.3503 244.8464 -196394.4674 -168275.5800 245.1875 -260.7870 -222.6864 536409.6894 7.9063 8.1027 PRESSURE: 113880 -158.904 -20.0997 -52.6395 -5.08709 -193.651 -30.3966 -74.1939 -135.128 150.514 GPRESSURE: 113880 -90.3999 -42.7689 -101.127 -2.65163 -177.953 7.73649 16.6842 -193.952 172.792 PRESSAVG: 113880 -101.26 -62.9804 164.266 -69.3277 -112.898 158.566 148.572 15.4811 145.807 GPRESSAVG: 113880 -101.045 -63.1651 171.168 -61.3628 -112.628 152.344 141.964 23.601 145.425 TIMING: 113880 CPU: 343.626, 0.00289122/step Wall: 343.626, 0.00289122/step, 9.63739e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 113880 629.6648 1846.0519 1938.6078 99.5633 -221632.7986 20657.9920 99.8732 0.0000 28058.1096 -168302.9360 245.0384 -196361.0456 -168218.8948 245.8265 -67.3471 -31.8535 536126.6022 -22.7836 -22.7493 PRESSURE: 113920 -208.772 141.729 -50.3759 123.59 18.5419 -93.9481 -77.6243 -15.0961 76.3227 GPRESSURE: 113920 -211.86 110.627 -55.0368 80.7325 42.0188 -112.25 -75.722 -31.6222 154.892 PRESSAVG: 113920 -173.92 -16.0424 56.4154 -13.073 -59.1655 -134.74 25.3062 -136.377 156.337 GPRESSAVG: 113920 -163.135 -4.00562 51.0373 -27.0682 -62.7518 -137.478 19.0792 -135.057 148.623 TIMING: 113920 CPU: 343.744, 0.00293838/step Wall: 343.744, 0.00293838/step, 6.52973e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 113920 643.6366 1830.9522 1934.3389 98.2416 -221598.8358 20843.6293 100.5464 0.0000 27813.3151 -168334.1757 242.9006 -196147.4908 -168245.3558 244.7821 -37.9690 -4.9831 536009.4472 -25.5827 -25.7546 PRESSURE: 113960 -38.645 -57.2663 -123.206 -49.6075 59.0781 -71.4682 -115.028 77.1808 122.739 GPRESSURE: 113960 -28.9631 -96.3436 -105.148 -11.4407 122.007 -45.9686 -120.494 62.6595 155.801 PRESSAVG: 113960 -166.128 5.67708 -19.7114 -6.09667 -16.2192 -114.553 -25.8151 5.86962 131.833 GPRESSAVG: 113960 -177.959 4.47682 -16.9594 -3.72644 -10.2117 -100.204 -20.6211 -2.92162 138.913 TIMING: 113960 CPU: 343.858, 0.00286999/step Wall: 343.858, 0.00286999/step, 3.18888e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 113960 650.3540 1812.7681 1938.9661 96.5871 -222076.6255 21084.7083 102.2988 0.0000 28091.3289 -168299.6143 245.3286 -196390.9432 -168218.4691 244.9024 47.7239 82.9484 535165.6290 -16.8381 -16.4193 PRESSURE: 114000 -155.21 -160.055 192.353 -157.605 -292.446 -243.82 171.325 -112.289 -217.452 GPRESSURE: 114000 -112.748 -209.957 161.644 -168.565 -259.168 -255.484 177.268 -145.534 -179.958 PRESSAVG: 114000 60.8741 -46.5359 -35.745 -45.9293 -104.128 -156.299 -39.3202 -16.9198 -20.5927 GPRESSAVG: 114000 65.2991 -55.3562 -36.9298 -34.1567 -104.003 -171.894 -37.132 -5.52417 -24.5775 TIMING: 114000 CPU: 343.975, 0.00291972/step Wall: 343.975, 0.00291972/step, 0 hours remaining, 209.898438 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: 114000 658.4493 1854.4382 1941.1204 105.0785 -221826.6543 20652.4257 109.3311 0.0000 28199.1782 -168306.6330 246.2704 -196505.8112 -168218.0347 245.4326 -221.7025 -183.9579 535404.2926 -21.2822 -21.0938 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 -157.196 -160.897 192.321 -158.447 -296.458 -241.457 171.293 -109.926 -213.136 GPRESSURE: 114000 -113.242 -209.56 161.791 -168.168 -257.879 -255.75 177.415 -145.8 -179.22 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 658.4493 1854.4382 1941.1204 105.0785 -221826.6546 20652.4256 109.3311 0.0000 28198.3431 -168307.4684 246.2631 -196505.8115 -168224.8747 246.2631 -222.2633 -183.4472 535404.2926 -222.2633 -183.4472 PRESSURE: 114040 238.845 94.9013 -231.474 124.115 47.902 116.208 -252.002 229.679 262.768 GPRESSURE: 114040 292.705 115.35 -182.381 72.8498 88.4419 55.4275 -328.238 289.008 277.721 PRESSAVG: 114040 22.9778 -104.241 -27.583 -87.1007 -140.084 -128.671 -45.9824 0.827719 77.0805 GPRESSAVG: 114040 20.8371 -107.344 -25.8105 -94.978 -138.128 -127.128 -51.7674 0.975435 75.7874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114040 CPU: 344.116, 0.00292426/step Wall: 344.116, 0.00292426/step, 0.000454884 hours remaining, 209.898438 MB of memory in use. ENERGY: 114040 644.1887 1858.7636 1946.6407 93.2483 -222208.3996 21153.1377 104.0506 0.0000 28121.4335 -168286.9366 245.5915 -196408.3701 -168202.4306 245.2181 183.1717 219.6226 533479.3733 -13.3418 -13.8347 PRESSURE: 114080 -82.6777 -192.796 135.416 -134.985 -62.0282 -113.4 35.1897 -67.6949 -100.702 GPRESSURE: 114080 -42.665 -119.735 99.5715 -92.0003 -75.3923 -85.8652 67.0689 -116.27 -28.0411 PRESSAVG: 114080 85.8969 14.6772 1.14796 67.0181 -28.744 -14.9711 -68.0282 68.7121 11.662 GPRESSAVG: 114080 86.9907 19.7845 2.40714 68.2692 -35.6435 -6.85107 -68.3374 62.024 15.3897 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114080 CPU: 344.231, 0.00289038/step Wall: 344.231, 0.00289039/step, 0.0004175 hours remaining, 209.898438 MB of memory in use. ENERGY: 114080 649.6434 1848.9122 1920.4165 112.3153 -221672.5588 20591.9539 103.9532 0.0000 28121.9431 -168323.4211 245.5959 -196445.3642 -168238.8249 245.1727 -81.8026 -48.6995 534074.6631 22.9383 22.2456 PRESSURE: 114120 58.0828 164.432 128.802 223.72 -86.9731 -114.744 67.1723 -122.776 93.7996 GPRESSURE: 114120 145.5 67.181 86.073 218.382 -34.6865 -170.041 31.2002 -180.141 70.5486 PRESSAVG: 114120 11.6904 7.79809 149.316 64.1032 -5.47075 -112.698 52.1927 -102.404 -59.7548 GPRESSAVG: 114120 11.017 18.0562 147.903 56.7553 -2.35192 -121.149 52.0475 -107.492 -62.5961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114120 CPU: 344.348, 0.00291067/step Wall: 344.348, 0.00291067/step, 0.000388089 hours remaining, 209.898438 MB of memory in use. ENERGY: 114120 638.9704 1857.7162 1921.9751 92.2713 -221774.2610 20795.6074 100.8912 0.0000 28050.3716 -168316.4578 244.9709 -196366.8294 -168230.0348 244.8406 21.6364 60.4539 534610.8102 -17.8450 -17.9770 PRESSURE: 114160 59.4882 37.8862 -28.6152 101.384 -252.338 134.814 46.7323 60.8834 -151.687 GPRESSURE: 114160 86.1687 31.8136 -70.7654 163.363 -212.318 153.31 20.0771 39.1592 -101.448 PRESSAVG: 114160 30.2877 26.0237 -28.2733 91.3152 -112.003 -29.8996 -7.77874 -72.0554 -88.6074 GPRESSAVG: 114160 28.3685 8.4105 -31.8694 98.4964 -116.292 -21.4641 -7.69901 -74.0261 -83.7813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114160 CPU: 344.464, 0.00291393/step Wall: 344.464, 0.00291393/step, 0.000356146 hours remaining, 209.898438 MB of memory in use. ENERGY: 114160 638.2004 1824.4217 1933.8293 96.3420 -221714.3685 20696.4536 110.0816 0.0000 28128.0864 -168286.9534 245.6496 -196415.0398 -168203.3608 245.4024 -114.8455 -75.8656 534701.5785 -56.7744 -57.2350 PRESSURE: 114200 117.689 108.483 -206.473 127.136 65.5228 -67.2783 -106.36 -203.024 166.869 GPRESSURE: 114200 106.162 126.318 -213.34 157.244 112.192 -132.74 -52.0981 -93.2124 243.799 PRESSAVG: 114200 2.60103 46.3664 -77.1384 86.7426 -45.6118 -38.3414 15.6182 -136.02 14.1873 GPRESSAVG: 114200 0.734124 54.9802 -74.4962 82.4137 -38.5514 -44.0765 8.30174 -128.76 8.70554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114200 CPU: 344.58, 0.00288338/step Wall: 344.58, 0.00288338/step, 0.000320376 hours remaining, 209.898438 MB of memory in use. ENERGY: 114200 629.2041 1796.4795 1937.0591 102.3301 -221946.9645 20965.7979 106.4848 0.0000 28124.3099 -168285.2991 245.6166 -196409.6090 -168198.8422 245.0730 116.6937 154.0513 534241.1225 -9.6078 -9.7039 PRESSURE: 114240 162.243 -41.9697 -163.499 -36.4164 -265.056 6.21536 -159.493 -117.264 27.9301 GPRESSURE: 114240 170.693 -25.6494 -194.407 -35.2627 -259.404 -8.66207 -191.053 -124.936 112.42 PRESSAVG: 114240 65.1518 72.3137 -166.567 88.6634 -154.042 45.2179 -107.644 -102.367 181.288 GPRESSAVG: 114240 68.0307 65.772 -158.936 89.7628 -153.393 49.6906 -107.142 -98.1653 178.186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114240 CPU: 344.695, 0.00287526/step Wall: 344.695, 0.00287526/step, 0.000287526 hours remaining, 209.898438 MB of memory in use. ENERGY: 114240 642.3306 1850.1392 1941.4648 98.9861 -222038.9540 20943.8036 98.4445 0.0000 28131.4642 -168332.3208 245.6791 -196463.7851 -168252.6208 245.4030 -24.9610 7.9030 534815.9538 30.7991 30.9410 PRESSURE: 114280 -43.9319 -5.83036 161.785 -42.8818 -183.011 -26.5714 102.843 -216.443 -136.513 GPRESSURE: 114280 -35.11 7.87848 158.58 -0.653098 -144.842 -31.8531 157.5 -117.416 -83.2045 PRESSAVG: 114280 100.843 -51.0845 -26.2156 -65.4985 -17.9082 -28.9943 -53.8478 -172.827 -66.8519 GPRESSAVG: 114280 102.907 -45.1563 -30.3917 -69.4052 -22.4998 -31.8419 -50.3641 -169.343 -62.3403 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114280 CPU: 344.811, 0.00290762/step Wall: 344.811, 0.00290762/step, 0.000258456 hours remaining, 209.898438 MB of memory in use. ENERGY: 114280 583.4981 1836.0203 1932.2129 99.2895 -221384.2600 20498.7435 107.5059 0.0000 27997.2464 -168329.7434 244.5069 -196326.9898 -168237.2946 245.5478 -121.1520 -87.7187 536181.3445 5.3609 6.0223 PRESSURE: 114320 -273.476 4.51135 8.58436 -21.6485 -251.14 -122.295 -74.8212 -214.642 112.448 GPRESSURE: 114320 -249.326 -33.7457 36.8248 -16.3312 -235.763 -141.505 -82.9389 -269.198 177.677 PRESSAVG: 114320 -56.5025 -64.2807 120.145 -104.556 -280.216 -34.5827 44.9517 -195.959 179.247 GPRESSAVG: 114320 -62.7936 -64.4127 124.748 -96.8851 -275.455 -40.4011 43.6784 -205.366 180.376 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114320 CPU: 344.926, 0.00288102/step Wall: 344.926, 0.00288102/step, 0.000224079 hours remaining, 209.898438 MB of memory in use. ENERGY: 114320 654.3472 1839.4143 1919.4320 97.8134 -221609.4090 20660.5270 106.6660 0.0000 28095.2443 -168235.9647 245.3628 -196331.2090 -168153.8239 245.0584 -137.3893 -102.4709 535801.3715 -52.4904 -52.6243 PRESSURE: 114360 364.669 -18.4992 -66.8407 -15.0273 135.063 -41.6623 -130.743 -3.0378 170.084 GPRESSURE: 114360 345.449 -73.4299 -81.2757 -34.8583 170.246 -4.995 -179.895 0.685959 258.349 PRESSAVG: 114360 -25.5208 -89.9087 -10.8084 -95.268 -99.9329 22.1869 -78.2909 -3.0901 82.7219 GPRESSAVG: 114360 -22.2995 -83.9649 -13.8505 -101.928 -102.784 25.4528 -78.5992 -2.75553 83.5458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114360 CPU: 345.042, 0.00289166/step Wall: 345.042, 0.00289166/step, 0.000192777 hours remaining, 209.898438 MB of memory in use. ENERGY: 114360 618.3543 1912.3596 1920.2813 103.1374 -222337.7748 21265.1851 100.1759 0.0000 28120.2124 -168298.0687 245.5808 -196418.2811 -168221.0986 245.2639 223.2722 258.0145 534989.6815 -14.2439 -13.8459 PRESSURE: 114400 -10.0623 -282.699 174.984 -243.143 -208.421 -92.3477 149.837 -80.23 -60.0686 GPRESSURE: 114400 54.8787 -273.22 148.207 -156.144 -170.291 -113.014 154.575 -49.4113 -56.3363 PRESSAVG: 114400 90.4327 -55.1546 40.9838 -42.3115 -31.5162 -210.183 -20.6488 -171.602 -21.7921 GPRESSAVG: 114400 90.7286 -61.8663 45.7897 -49.0108 -27.9772 -202.323 -25.8289 -171.714 -24.9281 TIMING: 114400 CPU: 345.157, 0.00287135/step Wall: 345.157, 0.00287135/step, 0.000159519 hours remaining, 209.898438 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: 114400 620.2806 1834.7347 1929.4832 96.9940 -221602.4862 20877.3738 100.5400 0.0000 27838.4657 -168304.6143 243.1202 -196143.0800 -168220.9890 245.0342 -92.8507 -57.2496 536203.4670 12.3748 12.6078 PRESSURE: 114440 -128.392 -140.691 -95.4656 -82.0347 -278.055 -247.174 -71.7944 -269.015 -164.665 GPRESSURE: 114440 -50.2736 -155.45 -157.603 -89.4839 -230.001 -414.44 -59.8333 -149.137 -184.288 PRESSAVG: 114440 49.9814 -132.086 -49.2603 -82.7208 -120.852 -31.4712 -40.1197 -39.3681 55.1351 GPRESSAVG: 114440 44.007 -133.754 -55.8801 -84.8085 -118.874 -46.6582 -36.4978 -35.0666 60.1481 TIMING: 114440 CPU: 345.272, 0.00287618/step Wall: 345.272, 0.00287618/step, 0.00012783 hours remaining, 209.898438 MB of memory in use. ENERGY: 114440 629.0572 1853.4825 1934.6446 98.7973 -221887.4163 20780.9193 105.3748 0.0000 28102.1879 -168382.9528 245.4234 -196485.1407 -168300.4620 245.1660 -190.3710 -154.8543 535476.2941 -5.2450 -4.9064 PRESSURE: 114480 -157.962 -309.818 -34.7063 -227.001 -121.305 -17.2402 18.1625 -73.5501 -145.623 GPRESSURE: 114480 -76.8433 -236.266 -91.6139 -239.601 -111.455 -43.3913 39.5324 -82.3754 -126.856 PRESSAVG: 114480 104.407 -144.429 -155.759 -71.1103 -21.6789 -40.6847 -109.161 -98.4428 -125.595 GPRESSAVG: 114480 106.436 -144.566 -154.012 -59.3009 -21.4748 -33.656 -105.088 -92.4813 -128.4 TIMING: 114480 CPU: 345.386, 0.00286521/step Wall: 345.386, 0.00286521/step, 9.55071e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 114480 652.2827 1815.5894 1955.6967 96.9093 -221762.6360 20812.1978 112.0961 0.0000 27980.6183 -168337.2456 244.3617 -196317.8639 -168253.6903 244.7074 -141.6301 -105.0514 535329.4535 -14.2891 -14.4796 PRESSURE: 114520 -92.5521 -95.5986 82.5093 -42.8541 -21.3117 -101.951 109.577 -130.529 50.2112 GPRESSURE: 114520 -37.448 -71.1114 74.5068 -47.6839 17.6038 -50.5855 158.412 -47.5868 67.5163 PRESSAVG: 114520 -58.9164 -94.3752 -127.33 -25.5244 77.9318 -4.6035 -76.1793 -27.5525 -14.4521 GPRESSAVG: 114520 -54.3095 -93.1453 -127.187 -28.4038 74.9096 1.61537 -76.2675 -35.0121 -15.5329 TIMING: 114520 CPU: 345.502, 0.0028858/step Wall: 345.502, 0.0028858/step, 6.41289e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 114520 621.1678 1821.2618 1946.0001 104.5973 -222057.2207 21096.7385 110.9155 0.0000 28080.1550 -168276.3846 245.2310 -196356.5396 -168193.3215 244.9612 -21.2175 15.8907 535686.7678 1.5211 1.6891 PRESSURE: 114560 85.061 27.1411 -22.1961 3.79758 150.476 -66.5325 -52.5553 -64.7271 194.685 GPRESSURE: 114560 119.054 110.811 -21.7432 16.7135 151.866 -69.6314 -66.631 6.79761 254.577 PRESSAVG: 114560 -23.8907 -6.5144 35.2661 3.73579 -71.0798 46.9668 26.5926 31.9309 61.9753 GPRESSAVG: 114560 -25.37 1.01813 36.2397 1.25945 -68.6189 31.9365 18.2756 39.4095 58.8651 TIMING: 114560 CPU: 345.617, 0.00289127/step Wall: 345.617, 0.00289127/step, 3.21253e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 114560 678.4709 1851.8353 1938.4979 97.0146 -221930.5711 21041.4676 101.1949 0.0000 27916.0534 -168306.0366 243.7978 -196222.0900 -168219.8717 244.7637 143.4073 175.1655 535775.8651 -10.9984 -11.7079 PRESSURE: 114600 -81.1896 119.748 191.137 47.4199 -80.4541 42.8823 80.4227 -6.6415 262.581 GPRESSURE: 114600 -13.6952 119.543 165.793 1.97447 -16.5134 84.5803 103.621 -70.7565 235.787 PRESSAVG: 114600 -29.808 14.437 80.0969 -32.0299 -35.7573 8.37558 0.40824 -16.8917 47.359 GPRESSAVG: 114600 -25.8784 2.83835 79.3554 -34.7057 -41.0435 12.5027 5.53038 -18.2912 49.5062 TIMING: 114600 CPU: 345.736, 0.00295559/step Wall: 345.736, 0.00295559/step, 0 hours remaining, 209.898438 MB of memory in use. ENERGY: 114600 647.5850 1840.1355 1941.0839 105.6177 -221979.6860 21009.3774 102.7307 0.0000 28119.3167 -168213.8390 245.5730 -196333.1558 -168133.5555 244.9889 33.6458 68.5262 536400.7760 -6.0688 -5.8052 TCL: Setting parameter langevintemp to 250 TCL: Setting parameter langevinpistontemp to 250 TCL: Running for 600 steps PRESSURE: 114600 -84.5702 117.851 197.293 45.5224 -82.5106 40.215 86.5791 -9.30901 265.204 GPRESSURE: 114600 -13.7565 119.559 166.941 1.99074 -15.8762 84.1257 104.77 -71.2113 235.175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 114600 647.5850 1840.1355 1941.0839 105.6177 -221979.6859 21009.3773 102.7307 0.0000 28118.4757 -168214.6801 245.5656 -196333.1558 -168136.0033 245.5656 32.7075 68.5140 536400.7760 32.7075 68.5140 PRESSURE: 114640 59.0844 32.206 92.7417 -1.8231 62.5335 2.38003 76.9163 -27.3436 192.225 GPRESSURE: 114640 126.947 24.3565 212.553 7.98328 105.676 6.70153 48.0676 -24.3455 186.522 PRESSAVG: 114640 -2.35154 52.919 76.9016 -11.1511 -87.2271 21.8798 3.25801 -19.1364 125.861 GPRESSAVG: 114640 -3.97321 55.4191 70.7873 -9.42048 -83.0237 28.7505 9.89573 -13.3061 122.814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114640 CPU: 345.859, 0.00291588/step Wall: 345.859, 0.00291588/step, 0.000453582 hours remaining, 209.898438 MB of memory in use. ENERGY: 114640 609.7645 1833.7516 1960.4057 109.0532 -221786.1233 20968.2718 106.6007 0.0000 28025.5467 -168172.7291 244.7541 -196198.2758 -168085.1272 245.2148 104.6142 139.7149 536306.6660 12.0942 11.9392 PRESSURE: 114680 170.257 -47.1489 -62.6057 -69.8531 50.6672 -168.528 3.49892 -167.608 -138.183 GPRESSURE: 114680 193.8 -54.4207 -89.9309 -71.0183 86.1758 -123.592 31.066 -170.983 -86.421 PRESSAVG: 114680 79.2616 -0.973897 83.7353 -24.9063 -9.60996 -106.094 121.232 -130.85 5.0905 GPRESSAVG: 114680 79.8872 2.61688 81.5377 -21.4202 -12.6505 -102.588 115.467 -131.253 7.43361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114680 CPU: 345.976, 0.00292502/step Wall: 345.976, 0.00292502/step, 0.000422503 hours remaining, 209.898438 MB of memory in use. ENERGY: 114680 669.9272 1813.2104 1921.3047 99.9747 -221874.6668 20901.2003 94.1868 0.0000 28296.3470 -168078.5156 247.1190 -196374.8626 -167999.1001 245.9971 27.5804 64.5181 536234.5874 24.9140 24.8901 PRESSURE: 114720 141.236 -26.2053 -63.5383 0.498284 119.395 -119.034 -6.83067 -24.8879 175.983 GPRESSURE: 114720 216.4 -76.968 8.52262 -0.3659 105.91 -72.3222 -44.23 15.3621 233.504 PRESSAVG: 114720 46.831 62.3455 -28.4121 73.5971 -4.64192 -170.85 41.1269 -110.494 -65.344 GPRESSAVG: 114720 45.4295 57.9766 -23.0791 77.8246 0.575353 -165.124 43.2293 -119.617 -69.9259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114720 CPU: 346.092, 0.00291261/step Wall: 346.092, 0.00291261/step, 0.000388349 hours remaining, 209.898438 MB of memory in use. ENERGY: 114720 660.6694 1822.8329 1941.0537 98.9681 -221930.1164 21200.4089 98.4309 0.0000 28094.4638 -168013.2889 245.3559 -196107.7527 -167935.1649 245.1359 145.5379 185.2715 535591.1087 -7.7183 -7.9737 PRESSURE: 114760 -14.6306 -3.80909 -124.166 25.871 55.8324 -348.727 -57.3978 -162.052 -267.255 GPRESSURE: 114760 5.37202 45.7097 -138.077 -37.7432 93.6049 -366.313 -65.9841 -87.3059 -223.795 PRESSAVG: 114760 174.497 -66.967 -21.2367 -42.8474 11.0625 -155.666 26.611 -26.599 -174.615 GPRESSAVG: 114760 176.846 -65.6471 -18.9793 -48.414 2.45267 -164.361 29.732 -24.1782 -170.965 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114760 CPU: 346.207, 0.00287266/step Wall: 346.207, 0.00287266/step, 0.000351103 hours remaining, 209.898438 MB of memory in use. ENERGY: 114760 645.1276 1878.6299 1947.7558 101.0463 -221269.7120 20664.1660 108.6218 0.0000 27974.1621 -167950.2024 244.3053 -195924.3645 -167872.7088 245.5467 -75.3509 -41.6059 536159.2786 3.6483 2.7780 PRESSURE: 114800 -121.364 23.4662 -51.3318 86.317 -128.389 -58.584 -96.0589 85.0477 -152.579 GPRESSURE: 114800 -70.7792 80.1637 -109.056 -17.5521 -87.0569 -18.4564 -78.4376 88.1445 -146.629 PRESSAVG: 114800 7.80826 -10.2785 -9.41217 38.8911 26.3725 -306.373 19.3636 -130.675 -63.1779 GPRESSAVG: 114800 6.18691 -5.57707 -8.15391 42.6245 30.8067 -306.364 12.683 -135.447 -66.2748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114800 CPU: 346.323, 0.00289314/step Wall: 346.323, 0.00289314/step, 0.00032146 hours remaining, 209.898438 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: 114800 646.3582 1819.1981 1951.1694 103.5316 -221505.8346 20729.3395 110.5833 0.0000 28276.5701 -167869.0843 246.9463 -196145.6544 -167786.9120 246.3882 -134.1109 -101.4884 535938.9069 -9.6657 -9.7604 PRESSURE: 114840 18.35 29.0116 17.3524 101.828 108.694 33.9433 -31.0929 144.981 95.1185 GPRESSURE: 114840 42.2453 -80.9055 66.2086 172.84 160.889 45.9468 -107.327 104.667 121.716 PRESSAVG: 114840 62.1894 20.9906 -0.393268 83.7611 165.009 -26.1032 -74.3348 92.8824 -176.885 GPRESSAVG: 114840 55.8468 9.74911 -7.31114 85.088 167.11 -22.7048 -67.9904 97.2077 -174.373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114840 CPU: 346.441, 0.0029502/step Wall: 346.441, 0.0029502/step, 0.00029502 hours remaining, 209.898438 MB of memory in use. ENERGY: 114840 645.7252 1835.7470 1926.8614 96.9892 -221918.3293 21082.6177 102.8992 0.0000 28325.5930 -167901.8965 247.3744 -196227.4895 -167818.5847 247.2397 74.0541 108.2835 535783.2189 16.7710 16.1946 PRESSURE: 114880 143.718 -115.557 15.0754 -40.2501 -81.1927 177.035 31.1144 170.859 46.771 GPRESSURE: 114880 130.39 -75.4252 4.63384 -80.7627 -22.0735 178.408 -72.1475 111.973 107.764 PRESSAVG: 114880 53.402 2.00487 -34.1307 71.1747 -122.556 4.37148 -51.7921 58.5781 21.5958 GPRESSAVG: 114880 52.3913 4.74569 -37.4663 74.6117 -122.966 2.30375 -53.2765 62.1093 22.9606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114880 CPU: 346.558, 0.0029313/step Wall: 346.558, 0.0029313/step, 0.00026056 hours remaining, 209.898438 MB of memory in use. ENERGY: 114880 618.8893 1846.8309 1946.1599 102.9629 -221554.4689 20878.5223 104.2521 0.0000 28185.7107 -167871.1409 246.1528 -196056.8515 -167789.2282 246.3270 36.4321 72.0268 535864.3772 -15.8528 -15.8714 PRESSURE: 114920 -285.697 14.4699 -219.866 52.4826 -53.9828 -24.3838 -152.859 -39.2887 -151.776 GPRESSURE: 114920 -235.161 2.34643 -293.574 94.7414 -35.5284 -54.0324 -149.268 -44.3616 -117.375 PRESSAVG: 114920 12.7543 -32.4385 -49.4892 41.6625 20.3964 50.5204 4.50321 38.3523 -82.5451 GPRESSAVG: 114920 17.7015 -30.6168 -42.0164 38.2884 15.8204 54.234 1.63013 34.2274 -82.7248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114920 CPU: 346.673, 0.00287728/step Wall: 346.673, 0.00287728/step, 0.000223788 hours remaining, 209.898438 MB of memory in use. ENERGY: 114920 631.7789 1825.4557 1925.2899 101.1933 -221208.9785 20694.9732 116.9045 0.0000 28135.5554 -167777.8277 245.7148 -195913.3831 -167693.5675 246.5158 -163.8187 -129.3548 536119.2794 -16.4648 -16.4010 PRESSURE: 114960 -89.0297 -34.3719 -91.4338 -18.9882 76.3617 71.6441 -69.6018 128.591 -3.68054 GPRESSURE: 114960 -76.9322 -56.388 -101.301 -31.7727 173.697 99.8521 -42.178 149.491 -16.2858 PRESSAVG: 114960 -6.2054 -26.5254 -103.958 -3.72556 14.7966 -12.5014 -64.0459 14.5167 -48.8675 GPRESSAVG: 114960 -7.77719 -32.7342 -102.171 -4.18867 15.5068 -11.0777 -60.1584 19.7118 -46.7252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114960 CPU: 346.791, 0.00293691/step Wall: 346.791, 0.00293691/step, 0.000195794 hours remaining, 209.898438 MB of memory in use. ENERGY: 114960 625.7903 1838.7733 1942.5997 100.4859 -221674.4770 20870.6631 107.6027 0.0000 28421.3003 -167767.2617 248.2103 -196188.5619 -167686.4124 246.8623 -5.4495 26.8264 535411.4643 -13.4255 -12.9985 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115000 76.9605 -18.7095 39.1642 -70.5816 -274.682 -111.178 17.8028 -158.023 176.432 GPRESSURE: 115000 139.441 -2.12562 104.08 -23.7522 -223.368 -34.653 22.9738 -127.686 169.983 PRESSAVG: 115000 -39.0809 15.8322 39.5058 -22.0837 4.92517 -34.1715 45.1419 -37.0638 37.7723 GPRESSAVG: 115000 -36.3699 24.9973 41.4478 -30.1122 -0.0372415 -40.8944 45.2793 -37.5663 40.2054 TIMING: 115000 CPU: 346.985, 0.00486011/step Wall: 346.985, 0.00486011/step, 0.000270006 hours remaining, 209.898438 MB of memory in use. ENERGY: 115000 677.0304 1824.6014 1931.1292 96.1721 -221625.0699 20962.0699 103.7724 0.0000 28256.0498 -167774.2447 246.7671 -196030.2945 -167691.5765 246.6744 -7.0965 28.6853 535580.6810 1.2055 1.2661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 PRESSURE: 115040 165.601 211.553 -40.9729 156.826 21.9485 79.1883 -105.529 -9.3326 259.732 GPRESSURE: 115040 187.039 162.197 -3.45382 129.493 81.8816 58.8048 -141.919 -3.62974 290.367 PRESSAVG: 115040 -91.986 97.1815 43.8616 42.6005 -189.022 -25.6775 -17.1574 -81.9152 219.968 GPRESSAVG: 115040 -89.6737 90.0362 52.1056 53.8544 -177.782 -23.7279 -27.6663 -85.3746 206.302 TIMING: 115040 CPU: 347.104, 0.00297797/step Wall: 347.104, 0.00297797/step, 0.000132354 hours remaining, 209.898438 MB of memory in use. ENERGY: 115040 628.0881 1787.7212 1947.4297 93.4482 -221847.3068 21135.9827 99.7746 0.0000 28343.9394 -167810.9228 247.5347 -196154.8622 -167726.2007 246.4549 149.0937 186.4292 536029.1310 -20.3469 -20.3846 PRESSURE: 115080 -157.896 -65.8023 52.0706 -41.2405 -21.2455 -109.277 55.6223 -149.638 104.182 GPRESSURE: 115080 -90.4813 -40.0122 -46.0986 -34.0374 5.3993 -46.5668 56.5867 -181.961 109.069 PRESSAVG: 115080 -71.9456 95.0171 -43.6657 73.2087 137.189 13.8027 -64.8172 -57.7453 64.8305 GPRESSAVG: 115080 -70.0783 97.4141 -60.4448 66.8902 129.427 15.9572 -50.6384 -60.4306 69.566 TIMING: 115080 CPU: 347.221, 0.00290316/step Wall: 347.221, 0.00290316/step, 9.67719e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 115080 643.8062 1784.4618 1942.3422 95.7908 -221559.6114 20908.0661 100.3483 0.0000 28204.2052 -167880.5907 246.3143 -196084.7959 -167796.9666 246.1021 -24.9868 7.9955 536510.2575 43.3581 42.9717 PRESSURE: 115120 35.3186 134.447 -103.169 219.927 111.513 -124.905 -96.462 -188.455 49.2122 GPRESSURE: 115120 75.5991 124.504 -72.1428 239.546 142.185 -62.0662 -57.2345 -146.284 79.6331 PRESSAVG: 115120 34.931 39.847 -69.4589 97.7572 -35.0751 -197.51 -61.6362 -236.809 -55.8713 GPRESSAVG: 115120 26.0238 45.0018 -71.2636 98.8508 -29.8644 -190.282 -64.6569 -228.15 -51.2138 TIMING: 115120 CPU: 347.338, 0.00293057/step Wall: 347.338, 0.00293057/step, 6.51238e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 115120 631.1364 1831.1059 1917.5304 94.3030 -222055.7219 21076.9657 103.7853 0.0000 28509.9890 -167890.9062 248.9848 -196400.8952 -167811.6653 246.7269 65.3479 99.1392 536916.1032 -18.6718 -18.3515 PRESSURE: 115160 -74.1246 -77.2258 76.6524 3.33695 -32.0844 -8.14717 -16.5069 -92.0038 -379.015 GPRESSURE: 115160 -85.1698 -0.912014 29.111 -46.4425 61.6094 6.27908 14.9937 -153.334 -355.137 PRESSAVG: 115160 -162.877 -148.193 -51.4922 -53.9784 181.318 41.8353 -78.8317 -31.9072 -35.4028 GPRESSAVG: 115160 -159.14 -162.193 -48.3601 -45.9961 176.506 25.9281 -77.8542 -37.6816 -34.8633 TIMING: 115160 CPU: 347.455, 0.00292257/step Wall: 347.455, 0.00292257/step, 3.2473e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 115160 613.6501 1839.1356 1934.7792 95.8272 -221436.1329 20711.1831 111.5748 0.0000 28257.7463 -167872.2367 246.7819 -196129.9830 -167788.1289 246.9360 -161.7413 -126.2326 538033.6830 -5.6542 -5.8325 PRESSURE: 115200 -214.172 138.119 132.082 123.573 34.8847 -60.9119 28.6766 -123.447 -4.08147 GPRESSURE: 115200 -161.781 131.781 127.232 51.7489 46.8384 -56.2546 79.1991 -170.194 40.8279 PRESSAVG: 115200 45.1046 -29.2628 3.99933 -5.86835 -18.8575 -50.8786 -107.008 -130.072 -25.8646 GPRESSAVG: 115200 41.6141 -22.8467 5.49306 -7.54036 -11.0705 -35.0034 -105.703 -139.755 -30.5141 TIMING: 115200 CPU: 347.57, 0.00288761/step Wall: 347.57, 0.00288761/step, 0 hours remaining, 209.898438 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: 115200 626.6608 1842.3187 1929.4359 94.0208 -221321.5311 20789.1322 114.1414 0.0000 28020.6946 -167905.1268 244.7117 -195925.8213 -167825.4159 246.4360 -61.1228 -24.7049 537531.9015 0.1275 0.0098 TCL: Setting parameter langevintemp to 251 TCL: Setting parameter langevinpistontemp to 251 TCL: Running for 600 steps PRESSURE: 115200 -215.238 138.429 135.42 123.882 36.3587 -61.5262 32.0137 -124.061 2.25782 GPRESSURE: 115200 -162.753 131.728 127.552 51.6959 47.1895 -56.0075 79.5192 -169.948 41.004 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 626.6608 1842.3187 1929.4359 94.0208 -221321.5301 20789.1323 114.1414 0.0000 28019.8608 -167905.9594 244.7044 -195925.8203 -167824.7320 244.7044 -58.8738 -24.8532 537531.9015 -58.8738 -24.8532 PRESSURE: 115240 59.6647 -6.08387 155.766 -36.1895 37.1153 48.8601 87.8349 6.38178 -204.219 GPRESSURE: 115240 76.3444 -43.3036 132.509 16.7818 51.0916 63.5587 71.5658 12.2797 -141.239 PRESSAVG: 115240 -99.0758 50.6366 161.778 19.7499 16.408 59.6747 49.625 3.94408 112.759 GPRESSAVG: 115240 -96.7542 53.0676 165.615 16.7159 16.5295 48.1107 41.4326 12.5131 109.717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115240 CPU: 347.693, 0.00289322/step Wall: 347.693, 0.00289322/step, 0.000450057 hours remaining, 209.898438 MB of memory in use. ENERGY: 115240 654.4853 1794.0436 1940.5318 103.0957 -221450.6921 20835.2327 107.5751 0.0000 28121.0328 -167894.6949 245.5880 -196015.7278 -167812.5652 246.0333 -35.8130 -4.6009 536815.3334 10.0305 9.8308 PRESSURE: 115280 -17.6063 64.3901 85.9119 68.2684 -197.44 54.2464 43.0458 126.059 -395.91 GPRESSURE: 115280 27.9842 27.4346 93.5281 57.6678 -174.997 -41.4179 130.12 202.749 -363.549 PRESSAVG: 115280 78.9852 82.1662 51.9965 75.4155 8.24695 43.5373 3.624 56.1956 -121.785 GPRESSAVG: 115280 77.9079 85.1722 53.0829 74.8502 7.23907 41.5271 8.54519 58.4062 -120.178 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115280 CPU: 347.808, 0.00289772/step Wall: 347.808, 0.00289772/step, 0.00041856 hours remaining, 209.898438 MB of memory in use. ENERGY: 115280 630.8325 1819.4968 1956.6413 87.3032 -221471.8448 20742.3979 114.1721 0.0000 28207.9581 -167913.0428 246.3471 -196121.0010 -167822.2287 246.2745 -203.6522 -170.1873 537694.0393 -11.5177 -11.6769 PRESSURE: 115320 102.297 135.472 -88.34 142.321 -149.607 -178.926 -134.703 -85.326 -27.7437 GPRESSURE: 115320 203.21 101.648 -165.71 155.781 -131.66 -177.337 -87.1145 -109.523 -34.2824 PRESSAVG: 115320 51.5655 12.1131 27.2656 21.394 -136.426 -68.7326 -13.3568 22.1945 8.99951 GPRESSAVG: 115320 52.1878 11.0069 16.3642 13.7147 -138.161 -70.861 -6.48479 34.172 10.0147 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115320 CPU: 347.924, 0.00288103/step Wall: 347.924, 0.00288103/step, 0.000384137 hours remaining, 209.898438 MB of memory in use. ENERGY: 115320 622.2043 1788.8567 1929.9176 103.2458 -221590.1129 20853.6854 107.9385 0.0000 28322.9244 -167861.3402 247.3511 -196184.2646 -167776.0586 246.9346 -25.0181 12.4225 536989.3289 -25.2869 -25.3194 PRESSURE: 115360 -122.925 -36.6546 -56.5692 -16.343 -50.6781 114.834 -56.1897 192.494 58.0353 GPRESSURE: 115360 -122.106 -72.9817 86.0488 -11.7094 -15.1851 104.453 -28.1282 134.826 123.62 PRESSAVG: 115360 86.3848 -74.2983 -86.8783 -51.5692 21.2476 18.3093 -102.059 104.264 -14.3889 GPRESSAVG: 115360 87.71 -75.6827 -80.4246 -45.4956 21.6404 23.0435 -115.97 91.4335 -15.4259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115360 CPU: 348.041, 0.00294192/step Wall: 348.041, 0.00294192/step, 0.000359568 hours remaining, 209.898438 MB of memory in use. ENERGY: 115360 646.6315 1821.3009 1929.0199 96.4085 -221731.2200 21102.4800 107.7634 0.0000 28298.0302 -167729.5856 247.1337 -196027.6159 -167646.0945 246.4623 -38.5226 -4.5569 537080.0188 31.0812 31.3082 PRESSURE: 115400 -239.036 19.2132 -176.142 25.9432 39.307 -122.504 -158.423 6.36477 -164.415 GPRESSURE: 115400 -209.595 -15.1089 -234.578 52.9003 108.445 -97.0324 -110.645 33.1341 -152.896 PRESSAVG: 115400 -137.945 20.6174 -77.0027 26.3697 96.0425 -5.8975 -71.54 97.2694 -5.67312 GPRESSAVG: 115400 -138.396 23.4888 -80.4242 19.3796 97.5029 -2.51766 -64.1092 95.7726 -6.48203 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115400 CPU: 348.158, 0.00292444/step Wall: 348.158, 0.00292444/step, 0.000324938 hours remaining, 209.898438 MB of memory in use. ENERGY: 115400 629.3741 1829.0055 1955.3586 101.5021 -221313.0392 20816.4528 108.2757 0.0000 28236.9023 -167636.1681 246.5999 -195873.0704 -167555.3642 247.4409 -121.3815 -84.6822 537946.9301 -15.8585 -15.7916 PRESSURE: 115440 53.4221 277.437 107.293 273.047 57.4481 -46.2034 112.095 17.6577 144.339 GPRESSURE: 115440 86.3232 160.706 72.594 309.628 68.4017 -31.2232 184.031 -72.7904 215.296 PRESSAVG: 115440 -52.4273 -12.6163 -72.8295 -15.7035 -22.2351 -65.3961 -56.9454 36.5867 80.3783 GPRESSAVG: 115440 -49.7105 -20.4199 -73.2985 -5.78005 -24.4201 -66.6907 -51.2875 32.9392 80.8892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115440 CPU: 348.274, 0.00290047/step Wall: 348.274, 0.00290047/step, 0.000290047 hours remaining, 209.898438 MB of memory in use. ENERGY: 115440 624.5962 1841.9440 1916.0833 99.6109 -221522.0503 20916.3024 107.5652 0.0000 28355.4930 -167660.4553 247.6356 -196015.9483 -167577.7123 246.8101 85.0698 123.3401 536960.1092 1.9053 2.2528 PRESSURE: 115480 -243.628 63.7522 -43.4854 115.708 -228.336 82.468 -45.4879 109.706 -173.358 GPRESSURE: 115480 -211.28 40.4114 -84.5813 224.981 -213.111 60.423 -10.8206 140.887 -114.1 PRESSAVG: 115480 -57.3058 87.3511 -60.1578 111.708 10.0276 77.5797 -62.1103 131.258 -13.6131 GPRESSAVG: 115480 -61.357 88.9338 -59.7322 115.192 13.2317 79.9455 -67.3881 127.003 -14.3914 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115480 CPU: 348.39, 0.0028986/step Wall: 348.39, 0.0028986/step, 0.000257653 hours remaining, 209.898438 MB of memory in use. ENERGY: 115480 648.1240 1858.8580 1929.5246 96.5564 -221332.0995 20732.6904 110.7636 0.0000 28378.0410 -167577.5416 247.8325 -195955.5826 -167496.8736 246.7092 -215.1076 -179.4969 538086.8563 -20.2971 -20.8389 PRESSURE: 115520 426.753 76.3616 -56.2215 126.153 160.463 105.472 -91.1719 79.5768 321.545 GPRESSURE: 115520 405.935 23.4763 -60.7424 90.441 182.593 112.364 -69.6667 131.331 424.582 PRESSAVG: 115520 -5.46383 -1.78319 -2.19449 57.5101 -25.8868 52.0922 -19.041 53.1015 1.0081 GPRESSAVG: 115520 0.0402699 -4.84231 -1.01907 52.4872 -30.4018 44.0094 -17.6573 66.8695 0.537287 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115520 CPU: 348.507, 0.00291305/step Wall: 348.507, 0.00291305/step, 0.00022657 hours remaining, 209.898438 MB of memory in use. ENERGY: 115520 626.2822 1776.7579 1976.2017 107.7347 -221751.9776 21311.7804 103.0775 0.0000 28355.8815 -167494.2616 247.6390 -195850.1431 -167417.3692 247.9324 302.9204 337.7034 537035.5730 -10.1142 -9.9414 PRESSURE: 115560 -316.215 83.1406 2.43476 88.2493 -64.7452 -22.2062 -0.555602 -14.1045 58.1174 GPRESSURE: 115560 -246.734 93.079 -10.17 94.437 -39.222 -21.2384 6.70161 -52.6494 76.9731 PRESSAVG: 115560 35.1097 22.2224 68.3611 44.9948 15.7341 17.5647 54.6757 -20.5188 48.8423 GPRESSAVG: 115560 33.8024 12.4903 71.8437 49.1675 18.941 14.5629 55.3714 -25.2538 46.8528 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115560 CPU: 348.624, 0.00291733/step Wall: 348.624, 0.00291733/step, 0.000194488 hours remaining, 209.898438 MB of memory in use. ENERGY: 115560 676.8587 1846.8671 1937.6269 98.4750 -221338.2273 20800.8416 106.9755 0.0000 28403.1274 -167467.4550 248.0516 -195870.5824 -167385.5616 248.3769 -107.6144 -69.6609 537642.5706 33.2287 33.1988 PRESSURE: 115600 77.3471 46.8038 -125.168 -24.0562 -173.817 77.5385 -130.833 103.864 -180.607 GPRESSURE: 115600 142.484 23.7439 -161.724 -26.4718 -193.483 54.1476 -131.241 114.987 -119.091 PRESSAVG: 115600 -18.2316 108.285 -71.8542 74.447 27.8128 41.5266 -72.6152 78.9678 48.8496 GPRESSAVG: 115600 -19.7764 126.208 -86.7665 63.6885 25.0303 48.4699 -70.0487 80.546 53.7085 TIMING: 115600 CPU: 348.741, 0.00293237/step Wall: 348.741, 0.00293237/step, 0.000162909 hours remaining, 209.898438 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: 115600 625.6294 1854.2921 1939.3012 105.2226 -221235.2657 20734.3418 99.7706 0.0000 28485.6375 -167391.0705 248.7722 -195876.7080 -167302.9576 247.9751 -92.3592 -56.6969 538297.3601 19.4769 19.6541 PRESSURE: 115640 52.374 -25.2436 -153.101 -127.191 4.59885 -76.2881 -114.859 3.62304 -104.736 GPRESSURE: 115640 50.7665 -36.9589 -137.914 -120.284 93.3904 -79.7117 -95.7552 22.3638 -72.6186 PRESSAVG: 115640 17.2399 55.7238 -126.102 -28.1334 39.7912 3.8176 -122.246 65.1771 -61.9781 GPRESSAVG: 115640 6.60021 47.0593 -123.11 -20.8087 43.6551 4.61904 -120.14 69.4107 -55.1953 TIMING: 115640 CPU: 348.858, 0.00292777/step Wall: 348.858, 0.00292777/step, 0.000130123 hours remaining, 209.898438 MB of memory in use. ENERGY: 115640 577.4510 1838.7001 1917.4608 96.8787 -221091.0451 20865.1787 102.2724 0.0000 28292.3479 -167400.7556 247.0841 -195693.1035 -167321.0371 247.4943 -15.9212 23.8461 538403.3922 -1.6490 -1.6467 PRESSURE: 115680 101.299 87.8138 -162.83 44.7473 103.521 85.1669 -117.214 112.559 -205.651 GPRESSURE: 115680 126.372 30.9812 -268.109 80.2736 130.676 105.337 -61.477 158.199 -155.565 PRESSAVG: 115680 20.8444 -67.7233 -55.0602 -154.004 59.6217 18.8251 -1.34282 75.3397 -93.8924 GPRESSAVG: 115680 27.9499 -67.7769 -53.0668 -147.638 59.935 10.701 -8.59785 75.3499 -100.817 TIMING: 115680 CPU: 348.976, 0.00293949/step Wall: 348.976, 0.00293949/step, 9.79832e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 115680 656.4672 1865.2897 1914.9897 97.3472 -221377.7645 20928.6290 104.0999 0.0000 28417.7698 -167393.1721 248.1795 -195810.9419 -167311.2946 248.2992 -0.2771 33.8279 537556.5356 -4.4754 -4.3107 PRESSURE: 115720 0.0498363 -112.196 -122.944 -129.147 -51.4084 13.8771 -108.362 4.58367 276.463 GPRESSURE: 115720 71.5822 -184.483 -93.6468 -122.175 23.1144 -35.2778 -101.762 2.93302 238.516 PRESSAVG: 115720 -62.7289 -77.7408 -105.675 -99.994 113.545 87.3862 -59.8737 92.3403 -119.702 GPRESSAVG: 115720 -59.3509 -75.4042 -95.4408 -109.876 113.613 91.6767 -72.5525 88.2463 -124.427 TIMING: 115720 CPU: 349.092, 0.0029236/step Wall: 349.092, 0.0029236/step, 6.49689e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 115720 629.4661 1852.4281 1934.0689 104.9953 -221198.9253 20897.7234 112.0390 0.0000 28296.5154 -167371.6891 247.1205 -195668.2044 -167294.8781 248.0347 75.0349 111.0710 537146.2970 -22.9618 -23.3884 PRESSURE: 115760 -97.9652 -147.68 201.72 -146.105 57.2215 75.0475 171.85 -2.74385 218.811 GPRESSURE: 115760 -77.7669 -191.48 125.431 -63.3645 117.734 -45.3428 194.661 111.728 242.652 PRESSAVG: 115760 -19.6589 -8.28738 -11.5342 -10.4458 -9.7762 58.6815 -19.6387 5.48257 89.1152 GPRESSAVG: 115760 -22.01 -4.05711 -15.8341 -18.402 -13.0093 51.1833 -3.29482 7.60101 93.5604 TIMING: 115760 CPU: 349.209, 0.00291403/step Wall: 349.209, 0.00291403/step, 3.23781e-05 hours remaining, 209.898438 MB of memory in use. ENERGY: 115760 620.8178 1843.5780 1921.4446 88.9635 -221097.7691 20843.2463 105.1064 0.0000 28296.1034 -167378.5090 247.1169 -195674.6125 -167294.5861 248.0050 59.3557 94.2065 537196.4054 19.8934 19.5137 PRESSURE: 115800 -179.413 37.834 -108.069 62.1885 -342.121 21.3018 -75.4996 22.3274 9.42444 GPRESSURE: 115800 -154.634 -22.5343 -116.442 126.405 -259.499 5.07452 -15.3882 36.2466 9.09883 PRESSAVG: 115800 -147.093 -16.7882 54.5895 -11.0054 -73.0077 30.8916 68.2217 -6.8901 112.147 GPRESSAVG: 115800 -145.818 -17.326 58.0121 -8.34847 -69.7612 41.0409 65.7364 -13.0104 107.576 TIMING: 115800 CPU: 349.327, 0.00294968/step Wall: 349.327, 0.00294968/step, 0 hours remaining, 209.898438 MB of memory in use. ENERGY: 115800 657.1778 1864.9883 1929.6551 104.5739 -221040.9816 20586.8000 106.5628 0.0000 28408.3209 -167382.9029 248.0969 -195791.2237 -167300.4925 247.6952 -170.7032 -135.0116 537440.5384 -35.9847 -36.0010 TCL: Setting parameter langevintemp to 252 TCL: Setting parameter langevinpistontemp to 252 TCL: Running for 600 steps PRESSURE: 115800 -180.759 36.6157 -109.574 60.9698 -337.512 23.8824 -77.0048 24.9083 6.42828 GPRESSURE: 115800 -154.412 -22.4758 -115.998 126.463 -259.314 4.73186 -14.9437 35.9042 8.67032 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 115800 657.1778 1864.9883 1929.6551 104.5739 -221040.9814 20586.8000 106.5628 0.0000 28407.4773 -167383.7463 248.0896 -195791.2236 -167302.3779 248.0896 -170.6142 -135.0188 537440.5384 -170.6142 -135.0188 PRESSURE: 115840 -31.0215 -58.4422 -168.699 25.5127 158.686 207.012 -145.984 308.226 471.011 GPRESSURE: 115840 5.82906 -106.178 -213.789 86.2461 216.863 190.249 -101.001 316.38 472.754 PRESSAVG: 115840 -21.3081 -60.7707 -38.4225 -5.99079 -5.1942 63.2261 -26.157 104.756 156.124 GPRESSAVG: 115840 -20.7772 -67.1471 -46.5787 -3.3754 -8.11043 67.9128 -26.9271 111.51 160.032 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115840 CPU: 349.45, 0.00292226/step Wall: 349.45, 0.00292226/step, 0.000454574 hours remaining, 209.898438 MB of memory in use. ENERGY: 115840 613.1970 1808.5036 1952.4464 102.1909 -221235.4969 21006.5073 109.5055 0.0000 28287.1854 -167355.9608 247.0390 -195643.1462 -167273.6961 248.2515 199.5585 231.8152 536929.7615 43.2072 43.7147 PRESSURE: 115880 -252.974 -129.809 205.651 -22.0981 -295.295 -122.04 196.181 55.1418 -413.935 GPRESSURE: 115880 -218.984 -128.265 142.017 51.3148 -251.001 -112.384 209.993 69.8123 -381.31 PRESSAVG: 115880 -84.4127 -44.5834 13.5433 54.0598 -36.1673 16.2996 26.2034 154.762 90.8846 GPRESSAVG: 115880 -84.4923 -45.604 15.0951 55.9225 -36.0356 5.14078 26.7044 154.707 90.1929 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115880 CPU: 349.567, 0.00292497/step Wall: 349.567, 0.00292497/step, 0.000422495 hours remaining, 209.898438 MB of memory in use. ENERGY: 115880 654.6511 1815.4976 1911.8953 89.8537 -220607.5296 20332.4013 107.9386 0.0000 28378.8587 -167316.4334 247.8396 -195695.2921 -167240.5019 247.6598 -320.7348 -283.7650 538659.6905 -9.8985 -10.1117 PRESSURE: 115920 -26.2391 134.882 75.4675 155.359 -96.6678 102.736 -36.139 312.747 -356.844 GPRESSURE: 115920 0.0615138 63.2158 38.6129 197.467 -55.2033 82.9324 -29.3026 262.033 -315.536 PRESSAVG: 115920 -13.7504 -19.1643 66.9716 50.1466 73.4376 -142.758 0.450902 71.6358 -122.464 GPRESSAVG: 115920 -17.0022 -5.74217 75.0782 44.0491 74.0848 -138.378 -6.28097 66.6179 -120.033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115920 CPU: 349.685, 0.00294446/step Wall: 349.685, 0.00294446/step, 0.000392594 hours remaining, 209.898438 MB of memory in use. ENERGY: 115920 637.7039 1817.1559 1906.7276 99.8997 -220815.0183 20674.1102 116.6579 0.0000 28342.0003 -167220.7629 247.5177 -195562.7632 -167136.3958 247.1769 -159.9170 -123.5593 539088.4198 -20.9256 -20.9834 PRESSURE: 115960 -206.255 -103.364 106.658 -185.99 -208.14 -167.286 -16.4418 -29.4108 -59.9073 GPRESSURE: 115960 -176.66 -65.5377 213.912 -118.108 -159.409 -163.258 -158.045 24.0632 -35.0648 PRESSAVG: 115960 -28.4547 14.7689 120.967 -16.0597 31.0042 -91.7063 3.06338 80.5893 -21.3721 GPRESSAVG: 115960 -27.0682 12.9202 123.613 -2.48137 32.2254 -83.3425 9.69184 70.0638 -25.7068 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115960 CPU: 349.802, 0.00292614/step Wall: 349.802, 0.00292614/step, 0.000357639 hours remaining, 209.898438 MB of memory in use. ENERGY: 115960 642.5252 1826.1791 1925.4510 95.0167 -220892.7702 20624.6873 110.6942 0.0000 28466.9373 -167201.2795 248.6088 -195668.2168 -167110.8153 247.4830 -158.1007 -123.7113 538936.4673 -6.2742 -6.8499 PRESSURE: 116000 -83.0435 102.945 204.083 9.09405 -50.8196 39.9284 82.7763 83.7552 -82.2979 GPRESSURE: 116000 -83.1961 47.7887 266.388 15.6431 -2.83416 0.361308 58.0506 89.3159 -19.1431 PRESSAVG: 116000 -83.5674 65.1437 190.549 -36.6244 1.44864 44.9685 59.0134 133.088 28.4788 GPRESSAVG: 116000 -84.3373 59.2892 181.947 -39.5932 0.825024 37.7699 52.0812 137.918 30.4131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116000 CPU: 349.921, 0.00296195/step Wall: 349.921, 0.00296195/step, 0.000329105 hours remaining, 209.898438 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: 116000 648.9371 1780.8207 1941.1485 105.3569 -221041.2607 20702.5241 102.8177 0.0000 28533.7081 -167225.9476 249.1920 -195759.6557 -167140.8238 248.3729 -72.0537 -35.0578 538374.9466 -17.8800 -17.6997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116040 -141.999 72.6006 168.213 -22.3156 -365.091 131.232 66.5677 129.762 91.5688 GPRESSURE: 116040 -40.1002 44.242 132.427 16.4371 -315.191 86.6558 116.756 106.913 43.1774 PRESSAVG: 116040 39.3635 100.352 191.687 7.1873 -92.9887 112.669 78.2443 134.422 6.42295 GPRESSAVG: 116040 39.0949 105.52 192.527 -4.42952 -96.6259 116.262 81.5747 141.032 11.2401 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116040 CPU: 350.263, 0.00854392/step Wall: 350.263, 0.00854392/step, 0.000854392 hours remaining, 209.898438 MB of memory in use. ENERGY: 116040 671.2636 1789.5149 1928.3574 91.4979 -220804.6319 20661.7309 99.5390 0.0000 28344.3133 -167218.4149 247.5379 -195562.7282 -167128.7825 247.9416 -138.5072 -104.0381 538190.2073 -15.7341 -15.4303 PRESSURE: 116080 163.163 53.2182 153.463 42.2714 -54.8243 32.9235 36.469 -4.25812 304.242 GPRESSURE: 116080 181.933 55.3589 167.683 -5.19932 7.9479 115.13 -27.0213 -49.6203 332.202 PRESSAVG: 116080 -15.5558 -29.1016 83.7854 -78.321 -65.6961 70.1295 -9.27834 40.8798 176.268 GPRESSAVG: 116080 -13.9397 -31.1974 79.3265 -80.3328 -63.752 69.1859 -5.44974 43.5835 172.819 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116080 CPU: 350.379, 0.00290297/step Wall: 350.379, 0.00290297/step, 0.000258042 hours remaining, 209.898438 MB of memory in use. ENERGY: 116080 656.6478 1808.4147 1944.9235 96.2529 -221271.7470 21102.0470 103.0450 0.0000 28306.1634 -167254.2526 247.2048 -195560.4160 -167171.9006 248.0690 137.5266 174.0275 537253.5228 31.6719 31.7091 LDB: ============= START OF LOAD BALANCING ============== 354.128 LDB: ============== END OF LOAD BALANCING =============== 354.128 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 354.129 PRESSURE: 116120 -27.8131 8.16437 43.4197 -23.7873 -81.3414 417.537 -115.806 325.659 -159.332 GPRESSURE: 116120 -41.4133 19.4061 124.616 -11.2642 20.2668 347.318 -107.31 308.65 -142.245 PRESSAVG: 116120 -2.48466 22.131 181.143 10.1858 -51.9209 191.388 31.1504 131.018 29.5623 GPRESSAVG: 116120 -3.97942 19.3919 193.368 13.0037 -51.8545 186.712 22.1302 132.584 30.9662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116120 CPU: 350.499, 0.00300924/step Wall: 350.499, 0.00300924/step, 0.000234052 hours remaining, 207.980469 MB of memory in use. ENERGY: 116120 605.6917 1818.9077 1944.2499 100.3045 -221092.0896 20793.6098 106.2309 0.0000 28458.5205 -167264.5747 248.5353 -195723.0951 -167183.8716 248.2015 -89.4953 -54.4639 537498.6284 -8.2811 -8.2893 PRESSURE: 116160 77.1164 273.333 214.675 244.896 185.821 224.079 15.2321 103.95 64.6358 GPRESSURE: 116160 149.731 192.645 251.02 299.56 194.94 203.388 -37.8789 185.998 90.7095 PRESSAVG: 116160 76.4606 147.251 192.071 120.654 -61.3441 240.9 -0.236749 133.455 -76.6177 GPRESSAVG: 116160 79.1509 145.656 182.569 128.153 -61.1731 237.308 6.32036 126.44 -78.7523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116160 CPU: 350.615, 0.0029059/step Wall: 350.615, 0.0029059/step, 0.000193727 hours remaining, 207.980469 MB of memory in use. ENERGY: 116160 605.0483 1843.5318 1946.3684 90.8282 -221494.4026 21051.2751 112.6632 0.0000 28545.9953 -167298.6923 249.2993 -195844.6876 -167213.0190 248.0931 109.1910 145.1270 536622.9479 -20.5004 -20.2582 PRESSURE: 116200 -131.277 201.553 134.218 121.738 69.5558 81.4395 47.652 51.0348 123.33 GPRESSURE: 116200 -102.969 174.632 152.763 86.8472 106.032 105.791 9.51487 16.7073 157.836 PRESSAVG: 116200 -26.8583 140.938 176.568 86.9814 18.8696 143.094 31.7513 66.1389 -41.7077 GPRESSAVG: 116200 -27.3231 136.769 172.084 86.6879 18.4914 154.795 37.1257 70.0585 -40.0794 TIMING: 116200 CPU: 350.731, 0.00289659/step Wall: 350.731, 0.00289659/step, 0.000160921 hours remaining, 207.980469 MB of memory in use. ENERGY: 116200 666.7198 1881.5489 1940.2256 107.5993 -221311.5178 20992.0525 106.0460 0.0000 28420.1628 -167197.1626 248.2004 -195617.3254 -167118.4253 248.4547 20.5364 53.6330 537231.3485 -16.5655 -16.3037 LDB: ============= START OF LOAD BALANCING ============== 354.421 LDB: Largest compute 4827 load 0.028483 is 24.6% of average load 0.115741 LDB: Average compute 0.001699 is 1.5% of average load 0.115741 LDB: TIME 354.424 LOAD: AVG 0.115741 MAX 0.165383 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.98 MB LDB: TIME 354.424 LOAD: AVG 0.115741 MAX 0.165383 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.984 MB LDB: TIME 354.424 LOAD: AVG 0.115741 MAX 0.165383 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.984 MB LDB: ============== END OF LOAD BALANCING =============== 354.426 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 354.43 PRESSURE: 116240 234.826 36.6411 -138.744 -45.3992 -103.826 113.708 -175.706 165.827 22.6731 GPRESSURE: 116240 279.178 33.4345 -104.816 12.3076 -92.4545 129.355 -174.594 187.843 60.1774 PRESSAVG: 116240 47.5326 146.761 5.05778 65.0053 -5.30388 21.2101 -50.3814 28.4517 -99.6258 GPRESSAVG: 116240 46.2016 154.514 18.2915 66.4542 -4.8909 21.4267 -61.7503 25.9784 -99.662 TIMING: 116240 CPU: 350.858, 0.00316716/step Wall: 350.858, 0.00316716/step, 0.000140763 hours remaining, 208.691406 MB of memory in use. ENERGY: 116240 633.7597 1770.1779 1916.9439 98.4139 -221205.5921 20953.6100 106.5567 0.0000 28536.4192 -167189.7108 249.2156 -195726.1300 -167101.5846 248.7884 51.2244 82.3002 537225.5362 -19.1324 -19.4504 PRESSURE: 116280 -70.3518 97.1984 60.1129 -15.9776 -26.2765 147.905 95.6784 165.049 36.4173 GPRESSURE: 116280 -25.0125 50.7537 53.9101 -83.8686 38.1439 166.686 62.9429 134.488 40.0332 PRESSAVG: 116280 -91.8064 73.6032 29.0639 -18.9049 -3.42146 96.8006 23.2535 134.704 61.3435 GPRESSAVG: 116280 -85.3895 83.7039 30.0699 -29.3431 -7.23685 91.8471 28.5567 134.835 59.8449 TIMING: 116280 CPU: 350.974, 0.00291413/step Wall: 350.974, 0.00291413/step, 9.71375e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 116280 630.4953 1830.8658 1915.3480 102.2602 -221203.8426 20816.0139 108.4813 0.0000 28656.6669 -167143.7112 250.2658 -195800.3781 -167053.9966 248.8891 -20.0703 17.7215 537488.5092 -11.2948 -10.9272 PRESSURE: 116320 -187.534 -45.5343 -7.67638 -115.285 -145.496 67.0227 15.7111 55.1726 176.771 GPRESSURE: 116320 -154.867 13.6591 59.9846 -122.235 -138.337 61.9497 17.7292 40.0715 221.296 PRESSAVG: 116320 -51.748 82.2827 -58.3724 -16.4776 -98.5966 38.066 -25.6846 48.9399 108.895 GPRESSAVG: 116320 -52.236 76.6654 -53.6959 -1.75748 -93.5331 35.9524 -29.8608 44.4274 104.258 TIMING: 116320 CPU: 351.091, 0.00291575/step Wall: 351.091, 0.00291575/step, 6.47945e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 116320 641.9183 1858.6741 1943.2469 98.7818 -221243.1388 20887.9163 100.8898 0.0000 28548.5228 -167163.1889 249.3214 -195711.7117 -167072.7486 248.7225 -52.0865 -23.9692 537766.9750 -13.8166 -13.8371 PRESSURE: 116360 -156.984 5.08764 157.798 -20.1806 -4.96501 140.768 100.156 79.5146 -92.7007 GPRESSURE: 116360 -178.62 -38.9428 120.336 -76.9122 45.5825 184.192 23.6224 59.7319 -12.1345 PRESSAVG: 116360 -56.8237 4.3521 59.6295 -40.461 -29.7492 84.0405 43.9811 42.2343 20.5149 GPRESSAVG: 116360 -64.1155 1.77698 49.7884 -42.2956 -29.4619 83.9744 43.8565 40.4938 29.5171 TIMING: 116360 CPU: 351.207, 0.0029095/step Wall: 351.207, 0.0029095/step, 3.23278e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 116360 661.8594 1817.7945 1942.9312 99.6838 -220966.2333 20739.1488 105.7644 0.0000 28485.1677 -167113.8837 248.7681 -195599.0513 -167029.7372 249.3514 -84.8831 -48.3906 537768.0231 -22.0193 -21.3534 PRESSURE: 116400 -35.7235 53.7394 40.0442 123.661 -120.349 83.1748 -39.0261 5.80077 -48.5471 GPRESSURE: 116400 -4.12302 78.1414 47.3319 102.154 -89.8195 38.7334 -12.7122 56.9917 -6.23473 PRESSAVG: 116400 37.1671 29.3656 -4.00559 46.2666 46.9067 90.8327 -86.306 25.1832 -19.3418 GPRESSAVG: 116400 44.6528 28.2522 -7.52212 43.2938 41.5166 91.2902 -74.5647 37.3335 -20.8246 TIMING: 116400 CPU: 351.322, 0.00287707/step Wall: 351.322, 0.00287707/step, 0 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 116400 616.8265 1843.2257 1947.0645 87.1541 -220972.0082 20839.9291 106.1674 0.0000 28401.7909 -167129.8501 248.0399 -195531.6411 -167042.8033 247.9093 -68.2065 -33.3924 538546.7097 21.5773 21.7816 TCL: Setting parameter langevintemp to 253 TCL: Setting parameter langevinpistontemp to 253 TCL: Running for 600 steps PRESSURE: 116400 -37.9119 54.3345 37.2323 124.257 -122.312 84.2036 -41.8375 6.8293 -51.2777 GPRESSURE: 116400 -3.71474 77.795 47.3081 101.808 -89.7792 38.4865 -12.7356 56.7445 -6.23911 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 616.8265 1843.2257 1947.0645 87.1541 -220972.0085 20839.9291 106.1674 0.0000 28400.9373 -167130.7040 248.0324 -195531.6413 -167046.0115 248.0324 -70.5007 -33.2444 538546.7097 -70.5007 -33.2444 PRESSURE: 116440 -125.506 38.3203 54.7632 115.268 35.7735 65.5822 -42.351 7.7864 -36.1367 GPRESSURE: 116440 -79.6365 102.385 105.765 87.9456 52.2135 39.259 -34.6025 51.86 18.2591 PRESSAVG: 116440 37.2854 -2.53405 44.6171 70.7146 -65.1632 6.29952 -39.7759 -69.2215 49.0174 GPRESSAVG: 116440 28.6173 -3.26089 56.8513 72.0346 -51.0397 6.52553 -51.1928 -64.6676 43.6901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116440 CPU: 351.446, 0.00291798/step Wall: 351.446, 0.00291798/step, 0.000453908 hours remaining, 208.691406 MB of memory in use. ENERGY: 116440 658.4502 1828.1669 1940.2963 89.9353 -221040.0465 20862.5286 103.5051 0.0000 28432.7589 -167124.4053 248.3104 -195557.1642 -167038.7328 247.9443 -41.9563 -3.0546 538007.2933 7.0465 7.0892 PRESSURE: 116480 -120.105 -27.7152 43.9241 106.063 146.751 -13.2259 33.7763 88.3976 -90.1223 GPRESSURE: 116480 -124.245 -61.7787 65.7061 171.7 192.245 -11.6331 25.6096 143.802 -27.3907 PRESSAVG: 116480 -102.967 -35.6103 104.726 76.1702 125.772 -17.6353 48.2635 0.0519602 -47.3589 GPRESSAVG: 116480 -95.423 -30.2327 95.9326 75.6886 121.312 -23.2949 55.5118 5.7029 -50.0962 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116480 CPU: 351.563, 0.00293138/step Wall: 351.563, 0.00293138/step, 0.000423422 hours remaining, 208.691406 MB of memory in use. ENERGY: 116480 643.6759 1832.8443 1939.4861 94.7462 -221012.9518 20858.0052 99.6486 0.0000 28477.3120 -167067.2335 248.6994 -195544.5454 -166980.5996 248.3055 -21.1590 13.5364 538319.1951 -8.1847 -8.0690 PRESSURE: 116520 -44.6 48.2952 -99.6653 147.467 -129.669 -134.133 -64.4983 -19.4185 -38.1522 GPRESSURE: 116520 -11.8728 -34.897 -51.894 83.2554 -45.0761 -54.5524 -80.9745 -103.678 -35.3188 PRESSAVG: 116520 93.0253 -40.3596 -27.1255 77.2561 170.095 -92.5286 -16.1424 28.4277 -138.023 GPRESSAVG: 116520 92.7883 -52.0723 -21.7505 81.8038 162.641 -82.8196 -25.0647 16.4588 -129.148 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116520 CPU: 351.679, 0.00290041/step Wall: 351.679, 0.00290041/step, 0.000386721 hours remaining, 208.691406 MB of memory in use. ENERGY: 116520 636.3764 1804.7410 1941.7700 110.0645 -221030.8669 20850.0808 101.8251 0.0000 28502.2486 -167083.7606 248.9172 -195586.0092 -166998.1117 248.5042 -70.8070 -30.7559 538124.8392 41.6991 42.0937 PRESSURE: 116560 382.509 -97.37 -143.529 -61.2648 71.1233 54.4978 -61.7219 137.159 220.272 GPRESSURE: 116560 409.423 -83.7747 -134.548 -29.2956 146.71 63.5856 -99.3723 131.734 222.325 PRESSAVG: 116560 -66.9262 -16.7395 -52.9569 46.5766 -85.4507 -27.5389 7.00024 75.5143 113.333 GPRESSAVG: 116560 -65.6256 -11.2637 -57.147 44.0809 -83.7993 -28.5737 18.6479 76.6422 110.773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116560 CPU: 351.796, 0.00292188/step Wall: 351.796, 0.00292188/step, 0.000357119 hours remaining, 208.691406 MB of memory in use. ENERGY: 116560 633.3880 1909.2159 1924.0153 99.2819 -221162.5213 21016.8799 102.6440 0.0000 28432.4987 -167044.5975 248.3081 -195477.0961 -166960.7420 248.5412 224.6349 259.4861 537413.5475 -13.0146 -12.8839 PRESSURE: 116600 -31.0856 58.8164 -25.9861 108.909 62.4673 91.8455 -29.0508 167.696 -65.3813 GPRESSURE: 116600 -6.97712 -26.4996 -29.4736 169.568 90.6929 108.627 -25.7295 167.091 2.74304 PRESSAVG: 116600 -11.9035 18.7934 -84.6213 62.8094 126.059 28.6981 -40.5365 102.845 6.60077 GPRESSAVG: 116600 -20.648 23.7699 -84.6275 54.4039 127.991 20.0257 -46.6798 104.967 12.6037 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116600 CPU: 351.912, 0.00290698/step Wall: 351.912, 0.00290698/step, 0.000322998 hours remaining, 208.691406 MB of memory in use. ENERGY: 116600 617.2570 1834.1570 1911.4826 105.4355 -221196.8088 20942.2563 98.0670 0.0000 28610.5751 -167077.5784 249.8633 -195688.1534 -166986.3354 248.6910 -11.3332 28.8196 538387.1839 40.2522 39.9821 PRESSURE: 116640 -135.623 -46.1947 -41.5271 2.66966 -157.886 -65.4605 -88.3779 -15.2634 -77.0064 GPRESSURE: 116640 -64.7963 3.76872 -25.7112 8.21552 -110.123 -71.1862 -155.103 -30.7051 -82.3086 PRESSAVG: 116640 23.2837 -50.3195 12.8608 -2.53383 25.3742 -55.0118 -16.3557 7.85085 -22.0868 GPRESSAVG: 116640 34.0593 -42.8648 20.5248 -7.28961 21.0782 -44.0623 -24.8496 1.59396 -27.0613 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116640 CPU: 352.03, 0.0029464/step Wall: 352.03, 0.0029464/step, 0.00029464 hours remaining, 208.691406 MB of memory in use. ENERGY: 116640 657.4425 1834.0591 1935.0978 110.1188 -220637.9454 20750.1772 103.4553 0.0000 28167.5098 -167080.0850 245.9939 -195247.5948 -166993.9844 248.7023 -123.5054 -85.7425 538897.6725 8.8570 9.3587 PRESSURE: 116680 -170.634 -21.4862 150.344 -14.5116 110.78 -42.2398 59.3888 -36.7121 -311.138 GPRESSURE: 116680 -176.78 -30.0458 181.646 -143.781 127.959 -44.3847 -22.1612 3.93518 -221.093 PRESSAVG: 116680 2.10444 -8.34137 1.7159 19.6628 108.807 -59.4274 -76.173 -39.7425 -124.129 GPRESSAVG: 116680 0.0611358 -12.4696 8.94263 30.5818 110.011 -67.9939 -74.9035 -39.7876 -124.071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116680 CPU: 352.147, 0.00290939/step Wall: 352.147, 0.00290939/step, 0.000258612 hours remaining, 208.691406 MB of memory in use. ENERGY: 116680 650.5957 1870.3462 1928.5272 98.3630 -220766.4318 20588.9113 110.1491 0.0000 28452.6051 -167066.9342 248.4837 -195519.5394 -166987.8430 247.4493 -123.6639 -89.9715 538983.6920 -4.4058 -4.6660 PRESSURE: 116720 -289.862 -4.31858 46.5214 2.08223 -220.942 -23.266 -47.6402 -48.4062 -147.841 GPRESSURE: 116720 -244.229 -64.9539 18.919 39.7898 -181.951 -43.8258 -27.1974 -25.7948 -130.744 PRESSAVG: 116720 -64.6906 -96.963 102.446 -86.317 28.1776 -61.1112 -0.565404 -71.4211 15.8283 GPRESSAVG: 116720 -63.5184 -96.323 91.6184 -93.363 28.3516 -58.2767 12.0011 -70.9284 14.3544 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116720 CPU: 352.263, 0.0029191/step Wall: 352.263, 0.0029191/step, 0.000227041 hours remaining, 208.691406 MB of memory in use. ENERGY: 116720 649.3933 1849.8677 1913.7567 97.6336 -220736.8169 20597.8834 102.8953 0.0000 28555.9764 -166969.4104 249.3864 -195525.3868 -166886.7854 248.7466 -219.5480 -185.6416 539596.8189 -6.8949 -6.9375 PRESSURE: 116760 -194.173 -57.8459 -116.105 -110.034 65.0244 5.18722 -113.348 -74.2316 33.8508 GPRESSURE: 116760 -142.155 -22.056 -88.5374 -110.764 120.007 31.2723 -125.932 -79.0433 29.7469 PRESSAVG: 116760 -146.268 3.06849 39.9775 -19.6834 41.7888 -103.038 -7.07276 -161.323 42.6395 GPRESSAVG: 116760 -144.521 2.10798 45.0447 -16.5488 43.5656 -103.493 -15.6076 -156.659 40.3828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116760 CPU: 352.378, 0.00287979/step Wall: 352.378, 0.00287979/step, 0.000191986 hours remaining, 208.691406 MB of memory in use. ENERGY: 116760 658.4318 1895.9165 1944.3250 99.6179 -221035.0536 20849.2697 102.7141 0.0000 28585.0154 -166899.7630 249.6400 -195484.7784 -166814.4606 249.3701 -31.7658 2.5329 538962.8574 -20.6133 -20.1908 PRESSURE: 116800 -164.78 190.678 164.079 113.698 2.94735 22.2677 143.183 -77.7544 91.3607 GPRESSURE: 116800 -65.7939 201.946 199.36 152.51 3.24107 47.5137 78.9827 -98.7798 109.957 PRESSAVG: 116800 34.2539 65.3904 59.0554 -6.82495 -33.5424 -50.1605 61.4022 -122.961 63.4207 GPRESSAVG: 116800 30.041 61.726 51.8642 -7.68355 -32.1148 -44.3302 61.7782 -131.443 65.6452 TIMING: 116800 CPU: 352.495, 0.00290117/step Wall: 352.495, 0.00290117/step, 0.000161176 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 116800 598.8988 1880.0518 1937.0166 98.8352 -220780.3137 20871.0140 99.5705 0.0000 28427.7887 -166867.1382 248.2669 -195294.9269 -166789.4525 249.0443 -23.4905 15.8015 539271.2490 21.3774 21.1905 PRESSURE: 116840 -98.6104 158.79 12.8595 99.369 83.5694 -52.8279 8.3136 -84.6549 -192.744 GPRESSURE: 116840 -108.721 133.967 -54.591 152.036 74.7308 -37.7661 26.8094 -80.4219 -68.5773 PRESSAVG: 116840 -1.36196 157.993 77.7032 82.7063 10.4216 -104.004 69.7788 -179.686 -30.2971 GPRESSAVG: 116840 -2.85935 159.176 73.7398 90.3516 7.64236 -109.135 77.7669 -176.895 -26.9085 TIMING: 116840 CPU: 352.613, 0.00295411/step Wall: 352.613, 0.00295411/step, 0.000131294 hours remaining, 208.691406 MB of memory in use. ENERGY: 116840 622.4299 1873.9868 1916.5905 95.3052 -220679.3479 20689.8027 102.2221 0.0000 28589.8735 -166789.1371 249.6825 -195379.0105 -166706.3558 249.0453 -69.2615 -34.1890 539510.8309 -7.0791 -7.3752 PRESSURE: 116880 -113.998 8.31449 -15.0885 6.52159 91.908 -88.7576 -115.731 -70.1727 -86.5943 GPRESSURE: 116880 -70.4299 30.8116 51.089 4.72232 88.6889 -130.82 -171.867 -133.691 -23.9416 PRESSAVG: 116880 41.0305 113.066 -33.213 85.5617 12.8712 -46.7749 -70.7561 -55.9525 -16.6061 GPRESSAVG: 116880 44.2494 110.063 -20.1096 90.3183 12.9528 -48.6282 -85.6106 -55.9377 -20.2593 TIMING: 116880 CPU: 352.73, 0.00294518/step Wall: 352.73, 0.00294518/step, 9.81727e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 116880 646.1709 1872.9004 1930.2686 96.4059 -220572.1307 20701.8834 111.2945 0.0000 28358.0848 -166855.1222 247.6582 -195213.2070 -166770.6038 248.8557 -36.2283 -1.8942 539712.1599 12.4319 12.3143 PRESSURE: 116920 -49.4851 -103.417 209.79 -37.038 -244.038 -110.935 104.048 -9.34847 -111.982 GPRESSURE: 116920 -50.4991 -155.445 205.21 44.4721 -129.2 -38.4037 113.655 0.585737 -120.424 PRESSAVG: 116920 -102.405 -2.69859 119.503 35.2483 45.1677 -77.0771 -10.8209 -2.77354 47.7459 GPRESSAVG: 116920 -102.624 -6.02332 113.517 29.8559 50.2134 -65.2972 -0.50888 -3.55745 41.7848 TIMING: 116920 CPU: 352.848, 0.00292948/step Wall: 352.848, 0.00292948/step, 6.50996e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 116920 660.0502 1841.0226 1938.4226 110.3749 -220801.2419 20752.5578 106.0982 0.0000 28563.3311 -166829.3845 249.4507 -195392.7156 -166746.6500 248.4517 -135.1684 -100.0411 539675.3589 -3.1638 -3.5420 PRESSURE: 116960 -41.271 -12.2137 -105.929 15.1925 226.081 45.6821 -120.999 124.883 19.5728 GPRESSURE: 116960 -61.9889 -61.6291 -121.016 1.55589 302.439 -9.51394 -100.712 157.665 61.6954 PRESSAVG: 116960 -74.8728 -70.2688 73.7204 -29.1861 175.48 -125.804 6.76845 -45.2422 -68.3178 GPRESSAVG: 116960 -78.8291 -62.2347 71.3568 -38.9081 172.874 -128.457 4.46071 -46.7564 -60.9019 TIMING: 116960 CPU: 352.965, 0.00292348/step Wall: 352.965, 0.00292348/step, 3.24831e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 116960 651.6981 1845.1736 1943.9248 96.0409 -220862.2640 20891.4916 105.1808 0.0000 28471.2848 -166857.4693 248.6468 -195328.7541 -166771.1039 248.6408 68.1275 100.7150 539077.2586 10.7630 11.0477 PRESSURE: 117000 -81.3562 -170.208 62.0644 -172.025 2.05347 -35.3929 91.0808 63.2714 -108.1 GPRESSURE: 117000 -16.8661 -181.223 2.2921 -128.495 22.365 -53.918 157.362 91.8236 -102.28 PRESSAVG: 117000 -6.67465 -61.727 -67.2758 -48.6165 -31.3108 -44.5254 -44.2752 36.9062 42.1623 GPRESSAVG: 117000 -5.56385 -68.3062 -70.6927 -41.5515 -26.2689 -47.5022 -46.0194 44.9151 36.3575 TIMING: 117000 CPU: 353.082, 0.00294233/step Wall: 353.082, 0.00294233/step, 0 hours remaining, 208.691406 MB of memory in use. ENERGY: 117000 621.6305 1890.5232 1924.4865 101.9453 -220811.0292 20760.2347 104.9482 0.0000 28520.8332 -166886.4277 249.0795 -195407.2608 -166804.5963 249.3496 -62.4677 -32.2603 539240.0147 1.3923 1.5082 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 -84.966 -169.557 66.9228 -171.375 2.86242 -36.0732 95.9392 62.5918 -111.169 GPRESSURE: 117000 -17.5831 -181.547 2.60314 -128.82 22.0199 -54.2232 157.673 91.5189 -102.299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 117000 621.6305 1890.5232 1924.4865 101.9453 -220811.0290 20760.2347 104.9482 0.0000 28519.9625 -166887.2981 249.0719 -195407.2606 -166802.2957 249.0719 -64.4243 -32.6206 539240.0147 -64.4243 -32.6206 PRESSURE: 117040 -29.8296 72.7728 -44.8138 43.6909 116.987 -55.5987 -31.0352 143.201 140.856 GPRESSURE: 117040 45.3609 64.9606 -33.5058 8.90243 126.65 -118.039 -33.7131 114.011 169.564 PRESSAVG: 117040 12.9368 -16.0824 -1.47884 -27.0971 64.593 -76.2066 8.84121 70.775 -146.109 GPRESSAVG: 117040 11.943 -11.9432 -1.16067 -36.6685 63.0454 -81.5499 9.66399 64.0805 -143.041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117040 CPU: 353.224, 0.00293032/step Wall: 353.224, 0.00293032/step, 0.000455827 hours remaining, 208.691406 MB of memory in use. ENERGY: 117040 645.4404 1891.6097 1907.1182 97.0605 -220982.5648 20953.3291 100.3530 0.0000 28506.0899 -166881.5640 248.9508 -195387.6539 -166798.5315 248.5917 76.0045 113.8585 538862.3601 -22.8598 -22.6843 PRESSURE: 117080 29.2394 78.3425 -122.33 25.8959 70.7524 -86.6353 -26.6182 88.5922 -169.258 GPRESSURE: 117080 66.5053 15.4961 -226.756 34.615 73.5425 -31.4259 35.1662 74.0533 -104.126 PRESSAVG: 117080 -54.5886 62.304 -71.1906 24.2455 95.6447 -69.28 -10.3331 119.921 144.371 GPRESSAVG: 117080 -51.0429 61.1594 -75.2487 23.5404 87.0119 -66.9259 -2.96157 127.413 149.971 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117080 CPU: 353.341, 0.00291276/step Wall: 353.341, 0.00291276/step, 0.000420733 hours remaining, 208.691406 MB of memory in use. ENERGY: 117080 648.8237 1859.1458 1917.1384 100.6001 -220907.4360 20893.6709 95.0452 0.0000 28589.6868 -166803.3250 249.6808 -195393.0119 -166717.1975 249.4927 -23.0886 11.9738 538860.6277 61.8089 61.9802 PRESSURE: 117120 -359.287 -23.2587 -129.365 -57.7183 -86.942 -70.8492 -74.749 -35.1658 -190.817 GPRESSURE: 117120 -310.637 8.34351 -132.27 -74.7715 -34.4665 -74.3728 -117.852 -32.019 -181.713 PRESSAVG: 117120 -47.6171 146.974 -96.1852 94.5164 129.155 -133.499 -4.34267 -25.6695 -86.5879 GPRESSAVG: 117120 -47.9233 141.794 -89.283 108.064 131.86 -129.514 -10.7135 -34.041 -88.6415 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117120 CPU: 353.457, 0.0028959/step Wall: 353.457, 0.0028959/step, 0.000386121 hours remaining, 208.691406 MB of memory in use. ENERGY: 117120 660.2365 1852.4253 1941.9566 97.0377 -220345.9821 20474.4749 100.1542 0.0000 28455.1792 -166764.5178 248.5062 -195219.6970 -166680.5669 250.1213 -212.3486 -175.6056 538758.4692 -1.6835 -1.5684 PRESSURE: 117160 -84.1476 75.5665 -210.803 100.607 -119.636 -31.8208 -70.1081 -83.3234 -90.2248 GPRESSURE: 117160 -100.656 127.363 -241.232 107.534 -69.1439 20.1987 -72.3026 -13.7717 -27.2369 PRESSAVG: 117160 -29.4712 -42.4979 -159.764 -39.5776 23.5979 17.1487 -80.0272 5.41436 26.4959 GPRESSAVG: 117160 -27.6001 -41.4105 -160.589 -50.3298 25.1781 18.1759 -76.657 -3.48355 23.0746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117160 CPU: 353.573, 0.00291502/step Wall: 353.573, 0.00291502/step, 0.00035628 hours remaining, 208.691406 MB of memory in use. ENERGY: 117160 663.3728 1827.4980 1946.9756 89.0916 -220677.1474 20781.6136 106.2556 0.0000 28475.4956 -166786.8445 248.6836 -195262.3401 -166707.7216 249.2155 -98.0028 -65.6789 538652.2501 6.8742 6.8842 PRESSURE: 117200 37.4479 -8.63813 -135.87 28.044 11.4004 303.911 23.8461 187.076 -57.7296 GPRESSURE: 117200 102.679 52.2204 -131.325 69.3337 47.4267 221.955 60.8516 214.737 -70.1182 PRESSAVG: 117200 -90.5666 -63.2787 -228.199 -27.2276 115.497 86.8374 -63.7482 -0.851869 27.5092 GPRESSAVG: 117200 -85.8791 -55.5191 -227.611 -19.5043 113.406 86.5224 -69.1793 6.42541 24.9272 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117200 CPU: 353.69, 0.0029184/step Wall: 353.69, 0.0029184/step, 0.000324267 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117200 657.9567 1856.4516 1952.7801 96.8728 -220850.1760 20881.9787 119.9351 0.0000 28525.4979 -166758.7030 249.1203 -195284.2009 -166677.5419 248.8224 -2.9604 26.6626 538331.5593 17.4800 17.4846 PRESSURE: 117240 42.799 -44.7391 -94.5952 -0.944149 -426.019 190.886 48.9431 93.497 -57.6153 GPRESSURE: 117240 59.5269 -31.0108 -121.971 -38.6033 -380.236 125.242 71.1981 147.408 -20.376 PRESSAVG: 117240 107.961 46.139 -150.212 81.4664 -81.55 142.345 17.4621 23.3417 50.8757 GPRESSAVG: 117240 104.962 42.2699 -143.778 79.4203 -78.791 142.294 18.4602 25.1515 51.8485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117240 CPU: 353.806, 0.00290128/step Wall: 353.806, 0.00290128/step, 0.000290128 hours remaining, 208.691406 MB of memory in use. ENERGY: 117240 636.3352 1861.5745 1935.0583 107.4325 -220223.2827 20400.7912 110.1185 0.0000 28441.7789 -166730.1935 248.3891 -195171.9725 -166641.8525 249.7773 -146.9453 -113.6949 538460.9747 25.7623 26.0065 PRESSURE: 117280 146.159 -85.9401 -86.7991 -73.6956 142.364 -5.74417 13.7685 -29.5923 -198.376 GPRESSURE: 117280 166.472 -80.7689 -110.699 -7.6432 206.079 -57.5671 58.3848 -39.8852 -178.25 PRESSAVG: 117280 11.5347 -96.5559 -110.989 -56.5537 55.3839 -12.0061 21.6535 -55.903 -113.558 GPRESSAVG: 117280 9.11999 -96.5747 -118.005 -58.8039 55.0388 -16.6998 25.3336 -52.8286 -110.771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117280 CPU: 353.92, 0.00284924/step Wall: 353.92, 0.00284924/step, 0.000253266 hours remaining, 208.691406 MB of memory in use. ENERGY: 117280 612.3865 1822.2807 1948.9158 96.6334 -220635.0245 20773.8710 95.6916 0.0000 28529.9452 -166755.3003 249.1591 -195285.2455 -166666.5138 249.0290 30.0492 64.7667 538346.3340 -15.5465 -15.5373 PRESSURE: 117320 -147.86 -185.567 -92.2464 -217.978 -134.382 -112.215 -43.9787 -147.09 -424.505 GPRESSURE: 117320 -75.6071 -248.025 -84.6078 -114.786 -118.681 -158.012 -55.5153 -84.5041 -403.229 PRESSAVG: 117320 26.6394 -99.7329 -124.496 -126.54 67.3447 -12.0005 -71.3667 -52.2585 -53.014 GPRESSAVG: 117320 30.7755 -104.975 -126.098 -123.254 68.8056 -17.1135 -72.0485 -44.8961 -58.0017 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117320 CPU: 354.037, 0.0029149/step Wall: 354.037, 0.0029149/step, 0.000226715 hours remaining, 208.691406 MB of memory in use. ENERGY: 117320 679.3457 1856.1404 1937.8553 92.5187 -220394.7450 20579.1983 99.5188 0.0000 28474.3907 -166675.7771 248.6739 -195150.1678 -166588.9758 248.9426 -235.5821 -199.1724 538238.3263 13.6567 13.8598 PRESSURE: 117360 -140.192 -137.354 -89.2261 -160.529 100.259 39.476 -41.7146 6.25341 -2.84471 GPRESSURE: 117360 -49.3557 -155.845 -83.2068 -166.616 52.9972 -5.12579 -118.182 -7.25803 50.4783 PRESSAVG: 117360 8.17262 -125.516 -133.687 -152.03 24.1265 -35.2034 -75.983 -64.2797 -177.803 GPRESSAVG: 117360 8.08519 -121.553 -130.046 -154.392 20.6784 -28.4905 -75.0432 -64.2335 -173.985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117360 CPU: 354.153, 0.00289871/step Wall: 354.153, 0.00289871/step, 0.000193248 hours remaining, 208.691406 MB of memory in use. ENERGY: 117360 640.8238 1848.3726 1930.7148 97.6023 -220648.8968 20637.5387 102.1379 0.0000 28634.9882 -166756.7184 250.0765 -195391.7066 -166670.2641 250.0444 -14.2591 18.0399 537125.5137 -48.5013 -48.4072 PRESSURE: 117400 -101.231 31.0027 -28.7183 66.4554 116.114 50.437 -19.4011 36.6144 365.314 GPRESSURE: 117400 -23.7866 35.1189 -42.6124 145.066 99.883 34.767 1.47892 27.3989 399.241 PRESSAVG: 117400 23.0887 -57.6645 -31.1937 -54.0593 -71.3699 -77.8387 6.9557 -105.847 34.267 GPRESSAVG: 117400 20.1747 -47.8793 -35.1955 -58.0408 -70.1526 -69.6204 4.56774 -114.295 36.3892 TIMING: 117400 CPU: 354.269, 0.00290136/step Wall: 354.269, 0.00290136/step, 0.000161187 hours remaining, 208.691406 MB of memory in use. ENERGY: 117400 610.5794 1837.3731 1927.2843 106.7808 -220823.4439 20903.6916 105.7847 0.0000 28586.8864 -166745.0634 249.6564 -195331.9498 -166664.4575 249.6643 126.7325 158.4457 536999.7257 -4.6714 -4.5296 PRESSURE: 117440 -86.0159 -210.297 221.095 -138.152 -321.184 18.3158 119.649 9.01924 -131.242 GPRESSURE: 117440 -91.7743 -130.047 184.302 -275.837 -263.983 3.31097 51.6464 -15.5149 -100.021 PRESSAVG: 117440 16.4503 20.2025 29.4096 75.3275 -88.0282 80.4111 -24.6861 68.4806 222.313 GPRESSAVG: 117440 15.3059 15.0459 29.0392 73.1108 -87.6463 80.5743 -28.2791 67.1887 222.668 TIMING: 117440 CPU: 354.385, 0.00291188/step Wall: 354.385, 0.00291188/step, 0.000129417 hours remaining, 208.691406 MB of memory in use. ENERGY: 117440 639.7883 1901.7749 1909.1927 108.5886 -220594.0714 20498.6677 110.5555 0.0000 28784.6305 -166640.8732 251.3833 -195425.5037 -166560.0210 249.8141 -179.4805 -151.9261 537297.7566 50.2451 50.1092 PRESSURE: 117480 65.3811 79.7337 48.2986 105.978 36.3593 -103.176 -134.446 -50.7508 -224.623 GPRESSURE: 117480 64.1068 133.855 115.087 56.6286 97.0598 -210.558 -108.141 -63.5622 -167.233 PRESSAVG: 117480 9.39862 -115.902 231.475 -65.8083 -90.6725 -35.0304 81.0351 -13.3495 16.0647 GPRESSAVG: 117480 10.1646 -110.497 238.181 -64.9814 -88.2944 -49.809 84.8009 -7.75717 14.6816 TIMING: 117480 CPU: 354.502, 0.00291588/step Wall: 354.502, 0.00291588/step, 9.71959e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 117480 630.3901 1832.0074 1927.6717 108.6458 -220435.5316 20610.0627 112.9771 0.0000 28535.2028 -166678.5741 249.2050 -195213.7768 -166595.5392 249.7026 -40.9608 -2.0222 536906.5351 -21.7364 -21.1494 PRESSURE: 117520 96.6644 -23.1699 278.339 -59.9458 -129.392 118.826 77.4354 154.404 39.6202 GPRESSURE: 117520 147.503 -120.672 250.409 18.5465 -89.3018 32.0868 124.489 179.164 54.3712 PRESSAVG: 117520 106.493 -28.9228 178.648 -24.2808 -40.2803 -67.8938 -27.0149 -32.3321 -53.835 GPRESSAVG: 117520 109.221 -31.5208 172.706 -26.838 -37.3678 -61.6542 -26.6541 -41.0623 -58.8947 TIMING: 117520 CPU: 354.618, 0.00290969/step Wall: 354.618, 0.00290969/step, 6.46599e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 117520 634.3334 1835.2110 1955.4231 95.4018 -220746.2563 20760.7719 102.5791 0.0000 28782.0296 -166580.5064 251.3606 -195362.5360 -166501.6302 250.1877 2.2977 37.5242 537014.4430 4.1257 4.3196 PRESSURE: 117560 12.9462 -135.36 106.457 -185.883 -226.717 82.8246 -3.50051 83.5714 -35.0563 GPRESSURE: 117560 10.2006 -154.133 181.64 -201.268 -172.724 51.6153 -11.3753 86.7269 17.7536 PRESSAVG: 117560 -5.90893 -151.222 186.188 -202.776 40.0062 114.555 29.2543 138.631 9.04823 GPRESSAVG: 117560 -7.10948 -156.085 195.545 -193.973 35.7396 119.964 22.7236 144.411 15.1549 TIMING: 117560 CPU: 354.734, 0.00289195/step Wall: 354.734, 0.00289195/step, 3.21327e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 117560 641.6280 1816.0405 1952.2504 107.1332 -220487.3084 20660.2469 106.8561 0.0000 28609.6308 -166593.5224 249.8550 -195203.1532 -166509.1209 250.6213 -82.9423 -48.2567 537313.4640 14.3818 14.5950 PRESSURE: 117600 40.9096 24.7288 -31.7022 -13.9784 -167.013 99.8076 75.85 116.038 -93.6336 GPRESSURE: 117600 100.563 27.8249 -78.6345 11.0379 -133.857 81.8446 93.7545 10.1539 -85.4416 PRESSAVG: 117600 55.0168 -46.1377 29.3472 -90.793 12.0743 103.877 23.4217 103.885 -41.8806 GPRESSAVG: 117600 47.4734 -60.8117 21.0141 -82.0747 19.645 102.998 24.1367 99.0165 -42.0987 TIMING: 117600 CPU: 354.849, 0.002882/step Wall: 354.849, 0.002882/step, 0 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117600 647.6039 1843.0741 1939.6761 98.6454 -220323.2224 20530.6870 109.2946 0.0000 28536.9240 -166617.3173 249.2201 -195154.2413 -166534.6478 249.1281 -73.2455 -39.5785 537086.4625 8.4035 8.3399 TCL: Setting parameter langevintemp to 255 TCL: Setting parameter langevinpistontemp to 255 TCL: Running for 600 steps PRESSURE: 117600 41.5011 23.4784 -31.3642 -15.229 -161.948 94.5623 76.1882 110.793 -101.022 GPRESSURE: 117600 100.721 27.3384 -78.2924 10.5512 -133.626 81.548 94.0966 9.85703 -86.1473 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 647.6039 1843.0741 1939.6761 98.6454 -220323.2220 20530.6870 109.2946 0.0000 28536.0729 -166618.1680 249.2126 -195154.2409 -166535.5028 249.2126 -73.8232 -39.6841 537086.4625 -73.8232 -39.6841 PRESSURE: 117640 -87.1674 -53.5844 -94.7244 -106.426 -30.4809 231.976 84.2836 221.169 -97.6938 GPRESSURE: 117640 -45.6278 -3.22688 -88.6856 -121.565 -14.0871 310.333 97.2845 156.551 -45.6379 PRESSAVG: 117640 114.283 -7.91815 -90.4513 -59.274 103.303 105.532 59.0947 112.689 -172.013 GPRESSAVG: 117640 119.03 0.366527 -93.9728 -75.6898 94.1396 104.721 73.4306 117.778 -168.884 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117640 CPU: 354.972, 0.00289607/step Wall: 354.972, 0.00289607/step, 0.000450499 hours remaining, 208.691406 MB of memory in use. ENERGY: 117640 644.3034 1824.9822 1934.2124 92.9631 -220472.1508 20621.9284 107.5366 0.0000 28660.3018 -166585.9229 250.2975 -195246.2246 -166508.0093 249.3554 -71.7807 -35.1176 537670.7116 15.1910 14.7616 PRESSURE: 117680 -27.7416 -11.7946 -101.517 -33.7524 -296.674 -105.296 66.2304 -192.533 -185.992 GPRESSURE: 117680 -23.0972 36.1243 -109.03 -48.5038 -244.291 -202.874 74.307 -199.142 -152.639 PRESSAVG: 117680 -0.546469 -27.1753 -193.77 -59.5704 112.802 46.9401 -11.7315 2.23018 -41.9087 GPRESSAVG: 117680 -0.0607086 -26.6276 -187.261 -49.9002 115.219 41.4016 -26.309 0.520008 -45.7249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117680 CPU: 355.087, 0.00287797/step Wall: 355.087, 0.00287797/step, 0.000415707 hours remaining, 208.691406 MB of memory in use. ENERGY: 117680 642.5654 1866.1846 1928.0886 97.5681 -220175.6836 20492.3823 110.8699 0.0000 28463.8271 -166574.1976 248.5817 -195038.0247 -166492.6472 249.5630 -170.1359 -140.0090 539124.5014 23.4488 23.1444 PRESSURE: 117720 -105.197 191.997 -147.272 100.413 170.712 26.8004 -38.3526 -138.185 130.489 GPRESSURE: 117720 -40.6639 165.823 -167.435 97.2363 241.009 183.714 -29.7916 -159.824 94.8572 PRESSAVG: 117720 1.06458 121.811 -70.4961 74.2181 -76.3325 56.4903 67.6232 -72.0497 -13.4679 GPRESSAVG: 117720 -2.00284 127.708 -73.8559 62.5995 -76.2172 61.9652 72.789 -78.7612 -11.2462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117720 CPU: 355.203, 0.00290944/step Wall: 355.203, 0.00290944/step, 0.000387925 hours remaining, 208.691406 MB of memory in use. ENERGY: 117720 652.3149 1828.4733 1938.1789 91.0132 -220469.1050 20654.6277 108.7559 0.0000 28685.3124 -166510.4288 250.5160 -195195.7412 -166426.0100 249.5407 65.3345 98.4008 537440.3622 -29.5786 -29.8221 PRESSURE: 117760 20.0286 181.676 -34.4002 39.6035 -123.285 208.022 -23.9538 66.4485 7.20562 GPRESSURE: 117760 -23.0229 108.346 -56.6576 37.7814 -1.24918 201.867 -4.87874 99.4827 42.411 PRESSAVG: 117760 15.0458 164.024 -92.3256 40.5763 109.289 136.29 -36.1193 -37.9373 -12.1575 GPRESSAVG: 117760 17.2792 160.382 -93.5634 52.6605 104.304 130.424 -35.4913 -26.662 -9.6027 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117760 CPU: 355.32, 0.00291806/step Wall: 355.32, 0.00291806/step, 0.000356651 hours remaining, 208.691406 MB of memory in use. ENERGY: 117760 647.6787 1862.8681 1931.2277 109.2909 -220197.0450 20544.9210 108.8766 0.0000 28596.7130 -166395.4690 249.7422 -194992.1820 -166313.6796 250.3394 -32.0169 6.0463 537812.4772 37.3925 37.3268 PRESSURE: 117800 104.644 96.905 113.626 -42.4805 -213.481 -108.195 77.202 -66.0405 -230.503 GPRESSURE: 117800 172.24 126.146 99.4411 -88.0591 -181.609 -127.852 91.4955 -90.3418 -219.768 PRESSAVG: 117800 59.0257 141.978 57.082 1.02134 19.8259 -7.2872 30.6764 -40.9582 -115.656 GPRESSAVG: 117800 57.0374 129.977 52.7876 5.79921 21.0315 -10.7042 35.1331 -43.1356 -117.963 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117800 CPU: 355.436, 0.0028917/step Wall: 355.436, 0.0028917/step, 0.0003213 hours remaining, 208.691406 MB of memory in use. ENERGY: 117800 649.4405 1831.7898 1957.7527 99.5874 -219996.6388 20395.2985 100.2450 0.0000 28636.2362 -166326.2888 250.0874 -194962.5250 -166241.1732 250.1923 -113.1133 -76.3790 537943.2717 -12.2680 -13.2982 PRESSURE: 117840 19.1776 11.6921 29.1454 -52.7891 -110.315 -121.455 -84.0745 -27.7964 -305.388 GPRESSURE: 117840 44.7453 15.9831 14.5342 -73.212 -43.3065 -204.684 -162.318 -1.81867 -303.64 PRESSAVG: 117840 29.9528 11.8425 -11.9399 -87.8006 -60.725 -40.3853 -75.6825 33.4692 -24.8113 GPRESSAVG: 117840 36.9016 18.7466 -16.4439 -89.3721 -61.2876 -42.8229 -74.261 33.907 -31.3008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117840 CPU: 355.551, 0.00288444/step Wall: 355.551, 0.00288444/step, 0.000288444 hours remaining, 208.691406 MB of memory in use. ENERGY: 117840 649.1327 1856.3909 1957.4929 91.4194 -220134.3926 20542.2579 92.3238 0.0000 28722.0621 -166223.3130 250.8369 -194945.3750 -166131.4575 250.7817 -132.1751 -100.7339 537695.9636 -18.5278 -18.5622 PRESSURE: 117880 172.072 83.1504 58.7294 28.8194 -8.84455 -176.736 -134.215 -80.9261 54.8385 GPRESSURE: 117880 234.771 84.1672 -17.2427 61.1108 -31.5925 -180.28 -131.497 -91.1179 114.508 PRESSAVG: 117880 33.8182 48.9168 75.2219 2.9943 36.1509 -71.1877 -71.8067 16.5782 -111.525 GPRESSAVG: 117880 25.4652 57.7861 81.7722 3.91636 33.4453 -73.5707 -74.0793 17.0325 -101.781 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117880 CPU: 355.667, 0.00290484/step Wall: 355.667, 0.00290484/step, 0.000258208 hours remaining, 208.691406 MB of memory in use. ENERGY: 117880 670.4420 1839.6022 1942.7913 101.8735 -220400.5737 20811.9693 98.6034 0.0000 28753.5609 -166181.7312 251.1120 -194935.2920 -166095.0267 251.2819 72.6885 105.8954 537168.6698 -13.8519 -14.2902 PRESSURE: 117920 145.841 -106.799 55.6503 -186.839 390.889 159.565 -140.224 258.867 15.2729 GPRESSURE: 117920 233.555 -70.0366 57.0122 -124.121 384.638 123.03 -199.289 238.173 35.6171 PRESSAVG: 117920 89.6378 -47.1281 88.1424 -121.317 108.364 -6.07984 -112.176 83.275 -71.0045 GPRESSAVG: 117920 89.3872 -40.7712 88.6842 -126.388 111.011 2.14461 -111.575 85.9285 -72.4319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117920 CPU: 355.784, 0.00291148/step Wall: 355.784, 0.00291148/step, 0.000226449 hours remaining, 208.691406 MB of memory in use. ENERGY: 117920 649.0625 1881.8124 1937.6235 91.8545 -220571.8113 20845.5879 110.1103 0.0000 28859.9201 -166195.8400 252.0409 -195055.7601 -166105.9720 251.1911 184.0010 217.9367 536862.0526 42.3325 42.6554 PRESSURE: 117960 -163.599 69.1597 153.855 -2.18353 -272.327 60.1956 -9.84353 117.364 -300.904 GPRESSURE: 117960 -120.569 60.9939 207.936 106.308 -215.711 61.5355 -94.1094 135.034 -292.988 PRESSAVG: 117960 -12.0015 16.4162 97.316 -60.7932 111.97 53.0722 -71.9477 150.77 -210.19 GPRESSAVG: 117960 -7.58423 8.25257 100.28 -53.373 114.708 51.9058 -76.6995 149.149 -217.095 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117960 CPU: 355.9, 0.00289555/step Wall: 355.9, 0.00289555/step, 0.000193037 hours remaining, 208.691406 MB of memory in use. ENERGY: 117960 650.0531 1881.9076 1960.1930 109.4619 -219940.7178 20273.1560 107.0693 0.0000 28746.7343 -166212.1426 251.0524 -194958.8770 -166118.5245 250.8821 -245.6099 -209.7559 538453.9681 -36.7406 -36.6572 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: 118000 -30.447 -40.0716 69.7637 -93.7008 163.117 -25.7481 -9.3841 -7.04492 -74.4403 GPRESSURE: 118000 60.9274 -21.9582 -18.6445 -41.7579 120.051 -89.3645 69.8765 -0.556627 -26.4626 PRESSAVG: 118000 1.87392 -24.1382 178.673 -79.8806 76.8026 -1.59171 50.7491 33.7578 -32.2372 GPRESSAVG: 118000 3.65814 -23.7589 176.513 -92.3746 76.8692 -2.97378 57.5645 30.0652 -35.3316 TIMING: 118000 CPU: 356.046, 0.00364985/step Wall: 356.046, 0.00364985/step, 0.000202769 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118000 645.1103 1906.0500 1931.2477 102.8964 -220060.0973 20570.7244 104.7449 0.0000 28597.5154 -166201.8082 249.7492 -194799.3236 -166124.4609 250.9481 19.4101 51.5052 537806.7086 15.4798 15.0652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 PRESSURE: 118040 -221.213 -3.92765 28.0091 -68.4849 3.28562 116.032 47.7428 16.5584 -292.633 GPRESSURE: 118040 -226.433 96.6086 -79.7695 -73.0429 45.5325 108.505 57.9307 106.681 -230.497 PRESSAVG: 118040 112.567 70.581 19.3375 12.6449 -9.22408 45.7553 -9.96489 4.69884 14.4279 GPRESSAVG: 118040 106.763 73.0668 20.6244 11.1968 -6.74744 56.2528 -12.4333 -1.13642 16.8438 TIMING: 118040 CPU: 356.163, 0.00293689/step Wall: 356.163, 0.00293689/step, 0.000130528 hours remaining, 208.691406 MB of memory in use. ENERGY: 118040 668.8801 1877.4809 1954.1645 103.8327 -219692.6297 20192.9441 103.6292 0.0000 28688.8189 -166102.8793 250.5466 -194791.6982 -166020.9002 251.3576 -170.1867 -137.1326 538287.2830 39.2570 38.9533 PRESSURE: 118080 270.776 108.093 136.254 36.806 19.4882 1.34057 188.436 -139.146 182.971 GPRESSURE: 118080 301.119 167.399 21.4068 11.2174 85.4488 3.32886 264.897 -148.402 199.08 PRESSAVG: 118080 -77.742 88.5884 -24.95 19.5559 -11.4849 126.241 26.5794 2.07297 69.4471 GPRESSAVG: 118080 -75.9687 80.7372 -31.7743 29.0377 -18.2432 118.332 34.7307 4.43171 75.02 TIMING: 118080 CPU: 356.279, 0.00290863/step Wall: 356.279, 0.00290863/step, 9.69544e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 118080 663.1484 1868.3702 1942.6987 99.4343 -220287.0542 20824.0716 112.3265 0.0000 28698.1752 -166078.8294 250.6283 -194777.0046 -165993.1375 251.6215 157.7450 195.2159 537087.6524 -6.5933 -6.3973 PRESSURE: 118120 90.178 219.594 129.264 123.459 -287.201 -75.3419 149.218 -205.198 -99.9923 GPRESSURE: 118120 115.404 192.305 127.289 121.105 -215.69 -9.06854 122.643 -165.859 -97.0348 PRESSAVG: 118120 107.551 66.0979 -24.0578 -15.0277 -5.94428 112.818 19.4854 -38.396 -34.3753 GPRESSAVG: 118120 107.87 74.898 -18.6309 -19.7107 -3.0046 114.469 10.0775 -40.9543 -38.3302 TIMING: 118120 CPU: 356.394, 0.00287773/step Wall: 356.394, 0.00287773/step, 6.39496e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 118120 701.0187 1878.7139 1925.6904 101.6889 -219911.2418 20477.9671 118.9757 0.0000 28657.8226 -166049.3645 250.2759 -194707.1871 -165964.3853 250.7658 -99.0050 -65.7735 537902.5956 22.4106 22.1783 PRESSURE: 118160 -71.6804 25.9477 51.8551 -38.4831 -103.291 -23.1562 -23.6868 -121.756 161.333 GPRESSURE: 118160 -3.848 22.423 58.6271 -114.101 -49.4619 5.67841 -51.2955 -106.332 145.813 PRESSAVG: 118160 32.8386 155.293 73.2392 66.124 -88.1005 30.8319 32.8563 -79.236 0.249367 GPRESSAVG: 118160 31.6434 152.801 77.9966 60.8828 -87.4943 24.3099 28.9127 -72.4679 2.25945 TIMING: 118160 CPU: 356.512, 0.00293131/step Wall: 356.512, 0.00293131/step, 3.25702e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 118160 635.8681 1890.9938 1926.2100 94.1822 -220132.8595 20450.7202 103.2411 0.0000 29007.2745 -166024.3696 253.3277 -195031.6441 -165939.7005 251.5373 -4.5459 30.8343 537978.0681 -18.3375 -17.8638 PRESSURE: 118200 55.6543 -30.8872 -84.4993 -21.1654 -256.523 107.806 -184.318 91.0843 397.998 GPRESSURE: 118200 61.7603 6.49074 -58.6306 81.1304 -219.071 106.06 -212.168 46.2826 463.66 PRESSAVG: 118200 -32.103 -52.2831 -7.84659 -84.2391 -184.421 24.378 -102.181 -37.6916 183.006 GPRESSAVG: 118200 -34.7584 -48.7069 -12.7197 -79.1264 -182.231 36.4526 -96.7432 -41.2804 184.016 TIMING: 118200 CPU: 356.627, 0.00287239/step Wall: 356.627, 0.00287239/step, 0 hours remaining, 208.691406 MB of memory in use. ENERGY: 118200 642.0354 1889.7732 1937.2530 92.3986 -220265.0556 20646.7686 105.7247 0.0000 28969.5145 -165981.5877 252.9980 -194951.1023 -165892.9199 252.7549 65.7098 102.1166 537266.6169 -11.1726 -10.9912 TCL: Setting parameter langevintemp to 256 TCL: Setting parameter langevinpistontemp to 256 TCL: Running for 600 steps PRESSURE: 118200 48.4855 -26.7275 -83.7161 -17.0059 -252.008 107.227 -183.534 90.5052 396.972 GPRESSURE: 118200 61.7913 6.17189 -58.8469 80.8113 -218.537 105.953 -212.383 46.1752 463.572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 118200 642.0354 1889.7732 1937.2530 92.3986 -220265.0553 20646.7685 105.7247 0.0000 28968.6506 -165982.4514 252.9904 -194951.1020 -165897.1784 252.9904 64.4833 102.2753 537266.6169 64.4833 102.2753 PRESSURE: 118240 -4.67563 -54.0176 207.74 -40.61 -176.976 53.6836 92.7371 101.71 -195.929 GPRESSURE: 118240 50.9989 4.17577 214.679 -140.786 -152.198 73.6796 78.3182 21.2511 -168.813 PRESSAVG: 118240 -2.56123 -35.0877 88.33 -26.351 -44.7816 129.957 -26.1586 149.677 81.5548 GPRESSAVG: 118240 0.294941 -43.423 88.4099 -27.4849 -48.7987 130.073 -22.6344 146.902 81.283 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118240 CPU: 356.75, 0.00292258/step Wall: 356.75, 0.00292258/step, 0.000454623 hours remaining, 208.691406 MB of memory in use. ENERGY: 118240 664.4875 1871.4556 1947.8043 114.9146 -220137.7665 20513.7685 111.2908 0.0000 28983.0241 -165931.0211 253.1160 -194914.0452 -165839.7383 252.2777 -125.8602 -90.0042 538038.5377 11.4040 10.9264 PRESSURE: 118280 -121.406 -87.7227 -52.3401 -28.9107 -157.85 92.8222 -83.8557 109.646 31.946 GPRESSURE: 118280 -117.283 -113.029 -39.2893 36.7032 -65.1784 93.3435 -135.44 96.319 52.6161 PRESSAVG: 118280 54.9803 -26.3328 13.4311 15.4979 -50.9054 -56.0104 -59.6061 -12.547 75.7976 GPRESSAVG: 118280 57.6092 -18.9482 12.2494 15.638 -48.3239 -60.7596 -60.0152 -10.1861 73.5423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118280 CPU: 356.868, 0.00293055/step Wall: 356.868, 0.00293055/step, 0.000423302 hours remaining, 208.691406 MB of memory in use. ENERGY: 118280 663.4575 1837.2051 1944.4890 101.6558 -220014.7022 20447.5564 106.6620 0.0000 28967.1083 -165946.5680 252.9770 -194913.6764 -165853.2188 251.3394 -82.4367 -43.2818 538147.2326 26.6242 27.6092 PRESSURE: 118320 -344.926 5.87204 -32.8972 41.0546 -25.5055 -53.5664 95.623 -5.40613 25.5128 GPRESSURE: 118320 -303.176 3.08248 15.4269 18.1496 47.7877 -40.3493 51.6394 -31.1916 14.5463 PRESSAVG: 118320 -126.616 -21.8099 -10.8749 31.3709 57.7996 65.8575 38.5807 97.022 73.5141 GPRESSAVG: 118320 -121.157 -25.2992 -0.652477 30.6388 50.0724 58.3314 25.9314 102.111 75.559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118320 CPU: 356.985, 0.0029371/step Wall: 356.985, 0.0029371/step, 0.000391614 hours remaining, 208.691406 MB of memory in use. ENERGY: 118320 635.0532 1892.6090 1911.5530 101.0504 -219699.8609 20400.4872 99.7463 0.0000 28726.6573 -165932.7044 250.8770 -194659.3618 -165845.7733 251.8285 -114.9728 -80.2808 539382.9719 1.5658 1.4914 PRESSURE: 118360 -105.247 -95.3364 -8.77819 -79.4391 235.654 -4.87089 117.742 -6.20386 -99.2284 GPRESSURE: 118360 -83.4175 -89.7511 -74.4646 -30.9766 281.768 63.9471 105.524 17.3126 -65.2418 PRESSAVG: 118360 -45.5107 3.399 -110.917 16.3293 55.5076 39.7132 22.2733 57.0083 -32.2437 GPRESSAVG: 118360 -54.1774 2.28061 -120.446 20.4515 68.4002 44.0431 24.3728 57.5886 -35.1429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118360 CPU: 357.101, 0.00290213/step Wall: 357.101, 0.00290213/step, 0.000354705 hours remaining, 208.691406 MB of memory in use. ENERGY: 118360 653.2857 1873.1845 1954.0063 102.8422 -220020.0976 20767.0945 111.8278 0.0000 28640.7056 -165917.1510 250.1264 -194557.8565 -165829.5574 250.8233 10.3929 44.3697 538974.7735 -7.4156 -6.9734 PRESSURE: 118400 -30.1372 291.238 -98.604 266.29 -202.945 -102.825 71.6478 25.5293 -42.6022 GPRESSURE: 118400 5.88783 347.968 -69.9458 188.955 -196.135 -12.8056 73.7958 28.8837 20.2344 PRESSAVG: 118400 -108.989 83.2327 -47.7865 80.5686 24.6391 -67.6759 103.177 12.8003 -30.7361 GPRESSAVG: 118400 -109.474 89.4383 -47.2495 79.7651 21.1678 -72.7031 106.783 11.1158 -25.6107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118400 CPU: 357.218, 0.00292361/step Wall: 357.218, 0.00292361/step, 0.000324846 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118400 655.9243 1886.7985 1930.2503 90.6537 -219850.1508 20559.6514 112.4687 0.0000 28692.2825 -165922.1214 250.5768 -194614.4039 -165837.2405 250.7354 -91.8947 -56.6709 538859.0799 -38.3621 -37.9724 PRESSURE: 118440 -28.1696 56.2081 -233.206 24.984 20.4849 -186.472 -102.58 6.6205 -57.1121 GPRESSURE: 118440 -38.3559 75.8093 -158.44 -86.1966 46.403 -117.535 -80.9329 -15.8007 19.8278 PRESSAVG: 118440 13.3569 98.1517 -182.394 65.6792 30.0245 -34.9249 -16.8461 134.899 56.6724 GPRESSAVG: 118440 16.8013 97.9947 -178.67 61.484 27.6432 -28.036 -23.2348 126.415 54.2864 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118440 CPU: 357.333, 0.00287284/step Wall: 357.333, 0.00287284/step, 0.000287284 hours remaining, 208.691406 MB of memory in use. ENERGY: 118440 656.3786 1871.5205 1933.2589 114.0514 -219995.5598 20592.6688 112.5245 0.0000 28713.8626 -166001.2945 250.7653 -194715.1571 -165925.4137 251.2636 -21.5989 9.2917 538169.6354 33.3513 32.9103 PRESSURE: 118480 101.686 42.0278 1.33196 -5.0925 99.0789 27.7543 11.2069 149.297 246.845 GPRESSURE: 118480 192.298 7.58103 63.1407 -17.2108 92.0626 3.38821 128.135 178.54 278.23 PRESSAVG: 118480 -3.47512 48.7247 9.64116 11.6203 -22.9866 -174.537 81.6719 -10.7402 -27.8614 GPRESSAVG: 118480 -7.5982 52.6652 5.92975 17.1623 -17.0524 -179.157 90.148 0.497372 -28.1632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118480 CPU: 357.449, 0.00289686/step Wall: 357.449, 0.00289686/step, 0.000257499 hours remaining, 208.691406 MB of memory in use. ENERGY: 118480 634.2576 1889.6410 1954.9121 98.4811 -220310.1931 20830.8536 110.9652 0.0000 28815.0025 -165976.0800 251.6486 -194791.0826 -165899.4047 250.3835 149.2032 187.5301 537438.3060 -18.1077 -17.6046 PRESSURE: 118520 69.7128 -103.305 99.2117 -140.86 -416.88 -21.8438 -3.98243 9.38227 -52.4536 GPRESSURE: 118520 72.5834 -175.927 31.3412 -93.1468 -351.904 -7.80273 73.643 41.7735 -27.8434 PRESSAVG: 118520 69.3022 -63.6993 103.854 -115.772 -130.89 91.8241 48.0242 168.134 87.211 GPRESSAVG: 118520 69.8747 -76.5684 104.482 -120.07 -133.717 93.1664 42.6827 166.417 88.9868 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118520 CPU: 357.567, 0.00296541/step Wall: 357.567, 0.00296542/step, 0.000230643 hours remaining, 208.691406 MB of memory in use. ENERGY: 118520 659.6848 1868.6043 1936.5883 99.3989 -219992.3020 20559.3850 114.7343 0.0000 28851.7129 -165902.1934 251.9692 -194753.9063 -165823.0377 252.5639 -133.2068 -102.3878 538253.9299 8.5410 8.3814 PRESSURE: 118560 301.005 2.4874 71.8588 1.56822 -122.559 -93.0984 -7.74779 -242.375 161.648 GPRESSURE: 118560 265.613 -81.4838 22.1802 -13.7113 -60.1494 -80.4191 81.6992 -222.924 242.029 PRESSAVG: 118560 82.0908 26.1174 118.302 6.19289 -228.533 -53.1042 26.5166 -102.857 131.282 GPRESSAVG: 118560 82.044 28.6436 117.276 12.009 -226.527 -47.9523 29.0769 -103.94 129.269 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118560 CPU: 357.683, 0.00289152/step Wall: 357.683, 0.00289152/step, 0.000192768 hours remaining, 208.691406 MB of memory in use. ENERGY: 118560 629.5739 1848.8097 1924.6897 97.6165 -220096.6900 20690.7937 106.5571 0.0000 28930.0183 -165868.6311 252.6530 -194798.6493 -165780.7158 251.8518 113.3645 149.1643 537094.5425 -5.0532 -5.0712 PRESSURE: 118600 -160.043 114.598 -13.2399 152.605 -365.995 199.343 -22.0468 -32.118 43.6632 GPRESSURE: 118600 -147.457 7.60683 13.5914 197.705 -313.803 253.655 106.75 -22.5703 82.1217 PRESSAVG: 118600 20.777 33.1039 39.905 51.6726 -165.231 185.706 -3.30066 -9.42125 130.293 GPRESSAVG: 118600 33.1199 25.7287 44.3746 52.0956 -176.41 183.567 0.295415 -11.1297 128.104 TIMING: 118600 CPU: 357.798, 0.00286053/step Wall: 357.798, 0.00286053/step, 0.000158919 hours remaining, 208.691406 MB of memory in use. ENERGY: 118600 654.8178 1881.4618 1910.8623 99.3894 -219558.8111 20143.0061 110.3477 0.0000 28896.6331 -165862.2928 252.3615 -194758.9259 -165779.0507 251.4614 -160.7916 -126.3796 537910.8064 -4.7203 -5.0623 PRESSURE: 118640 -139.794 28.6102 -12.2397 64.7094 188.986 284.615 -46.7143 25.6317 268.298 GPRESSURE: 118640 -110.063 27.1549 -55.5753 46.5116 204.275 315.32 -20.9669 -18.9564 326.205 PRESSAVG: 118640 -110.801 70.4324 -21.5898 108.16 -113.009 218.611 -45.3681 -60.9385 190.394 GPRESSAVG: 118640 -115.847 76.4261 -19.8201 110.397 -107.696 217.313 -43.301 -65.4299 189.889 TIMING: 118640 CPU: 357.913, 0.00289073/step Wall: 357.913, 0.00289073/step, 0.000128477 hours remaining, 208.691406 MB of memory in use. ENERGY: 118640 640.8811 1896.0029 1910.6602 103.9843 -219787.5759 20499.8265 114.1441 0.0000 28784.9588 -165837.1180 251.3862 -194622.0768 -165750.8112 252.1673 105.8303 140.1390 537054.9082 -11.1387 -11.2180 PRESSURE: 118680 -29.1033 45.1498 114.552 94.8192 -196.376 117.853 56.0186 7.50864 63.2054 GPRESSURE: 118680 -8.04694 37.437 -23.588 186.085 -107.7 147.995 129.334 47.8 64.3159 PRESSAVG: 118680 -24.8958 20.8487 106.186 64.5157 -147.909 206.721 59.2171 15.8477 175.387 GPRESSAVG: 118680 -28.6113 17.8625 96.2909 61.1297 -143.299 203.968 53.6863 15.1694 175.988 TIMING: 118680 CPU: 358.029, 0.00289495/step Wall: 358.029, 0.00289495/step, 9.64982e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 118680 665.8344 1834.7618 1927.2221 102.8138 -219611.6406 20364.6899 103.6778 0.0000 28771.3730 -165841.2678 251.2676 -194612.6407 -165760.7201 251.0989 -54.0915 -17.1435 537642.5964 0.8608 1.3590 PRESSURE: 118720 190.688 -28.3923 135.499 45.5911 256.938 35.8359 161.843 73.6933 -74.8946 GPRESSURE: 118720 224.743 55.7724 125.03 30.8674 258.025 40.7832 186.089 41.9347 -16.4022 PRESSAVG: 118720 15.9666 -52.9014 11.4593 12.0764 -68.3548 93.7022 -5.57569 61.3623 44.5837 GPRESSAVG: 118720 19.0547 -42.8341 26.3072 8.41313 -73.8999 98.1834 -4.75537 60.107 46.6157 TIMING: 118720 CPU: 358.146, 0.00293498/step Wall: 358.146, 0.00293498/step, 6.52219e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 118720 687.9904 1862.4913 1910.7817 101.5178 -219928.1440 20659.8359 101.6280 0.0000 28802.5686 -165801.3304 251.5400 -194603.8990 -165721.4120 251.6256 124.2437 155.4551 536777.4287 -2.6015 -2.7432 PRESSURE: 118760 -94.0657 48.2678 -100.093 106.408 -99.9094 -6.63879 -12.7486 53.8186 22.8922 GPRESSURE: 118760 -93.8122 23.0514 -178.425 93.7598 -11.8583 -5.20674 1.57445 77.5766 29.8572 PRESSAVG: 118760 29.7095 -8.98215 33.7582 56.0606 -45.3702 -35.537 85.749 37.7872 16.153 GPRESSAVG: 118760 31.4481 -14.2447 20.309 54.6327 -44.4392 -32.4971 92.112 49.1252 11.9131 TIMING: 118760 CPU: 358.265, 0.00296452/step Wall: 358.265, 0.00296452/step, 3.29392e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 118760 638.1066 1843.6795 1927.0722 103.9850 -219637.3842 20332.9286 106.8534 0.0000 28918.9388 -165765.8201 252.5563 -194684.7589 -165677.8272 251.4767 -57.0276 -25.2711 537969.5039 0.1641 -0.3593 PRESSURE: 118800 -34.5676 59.2726 -115.826 73.8521 29.5744 -100.234 12.7253 -33.4404 -7.30972 GPRESSURE: 118800 22.3415 -9.95688 -198.613 154.953 73.7663 -132.628 38.3172 115.028 -11.169 PRESSAVG: 118800 -27.7841 81.7448 -79.2534 113.842 -17.4149 -16.99 27.4606 28.5361 11.7842 GPRESSAVG: 118800 -30.6027 89.3601 -81.7991 130.826 -16.2482 -20.8933 27.3439 27.7453 14.9213 TIMING: 118800 CPU: 358.381, 0.0029001/step Wall: 358.381, 0.0029001/step, 0 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118800 661.8929 1896.1367 1919.8033 104.0433 -219746.9013 20513.2333 103.5727 0.0000 28813.8704 -165734.3487 251.6387 -194548.2191 -165649.1848 252.5810 -4.1010 28.3129 537234.5159 -11.1383 -10.6432 TCL: Setting parameter langevintemp to 257 TCL: Setting parameter langevinpistontemp to 257 TCL: Running for 600 steps PRESSURE: 118800 -33.9868 60.989 -113.304 75.5683 24.2497 -102.81 15.2469 -36.0161 -4.66813 GPRESSURE: 118800 22.5085 -9.36096 -198.619 155.549 74.0601 -133.307 38.3111 114.349 -11.2964 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 661.8929 1896.1367 1919.8033 104.0433 -219746.9010 20513.2333 103.5727 0.0000 28813.0000 -165735.2187 251.6311 -194548.2188 -165652.8154 251.6311 -4.8018 28.4241 537234.5159 -4.8018 28.4241 PRESSURE: 118840 53.918 280.094 -88.3843 244.525 -18.9114 22.847 -23.7136 5.36841 -35.5156 GPRESSURE: 118840 41.6586 299.05 -6.23576 193.814 21.8597 11.5514 -75.3323 -72.6375 41.5452 PRESSAVG: 118840 -26.7285 86.1567 -95.2117 81.7007 18.4591 -62.5423 28.2559 -8.1609 73.3229 GPRESSAVG: 118840 -23.9441 91.9477 -87.919 57.9351 14.4768 -65.7379 22.8219 -13.0143 75.0013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118840 CPU: 358.504, 0.00290766/step Wall: 358.504, 0.00290766/step, 0.000452303 hours remaining, 208.691406 MB of memory in use. ENERGY: 118840 654.0901 1856.8835 1946.1333 99.2936 -219875.3008 20514.0702 99.1954 0.0000 28951.3814 -165754.2532 252.8396 -194705.6346 -165668.2233 252.5469 -0.1697 35.0212 536664.3769 21.6845 21.8446 PRESSURE: 118880 -171.932 9.25609 81.5761 -44.5778 0.165065 106.754 -6.66434 10.7309 325.389 GPRESSURE: 118880 -135.701 55.9892 93.3291 -81.4568 61.0649 120.183 18.0517 37.7677 328.924 PRESSAVG: 118880 -6.37335 185.715 60.4227 129.131 -61.8755 72.7847 28.7508 19.8687 61.3086 GPRESSAVG: 118880 -13.815 174.341 64.5964 131.918 -60.2625 80.8631 30.2895 24.3013 65.7716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118880 CPU: 358.62, 0.00290699/step Wall: 358.62, 0.00290699/step, 0.000419898 hours remaining, 208.691406 MB of memory in use. ENERGY: 118880 666.9911 1839.1152 1923.2193 98.5614 -219765.0757 20463.1864 106.9382 0.0000 28929.8234 -165737.2406 252.6513 -194667.0640 -165648.9590 252.2940 51.2072 84.7625 536849.1713 -2.3134 -2.7686 PRESSURE: 118920 110.666 15.1164 35.4497 -27.6635 -74.4579 -39.0323 -93.7748 -173.848 -307.861 GPRESSURE: 118920 114.377 87.7824 109.544 -74.5675 15.1608 35.3737 -127.591 -204.099 -287.813 PRESSAVG: 118920 -41.7672 114.102 38.1773 63.1391 100.442 -34.3111 -73.3545 -176.73 -36.7773 GPRESSAVG: 118920 -41.6496 114.065 22.0675 66.7568 107.03 -30.3451 -71.8445 -176.274 -44.6135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118920 CPU: 358.737, 0.00292567/step Wall: 358.737, 0.00292567/step, 0.00039009 hours remaining, 208.691406 MB of memory in use. ENERGY: 118920 628.8694 1840.5802 1917.3271 95.3008 -219457.2949 20294.0750 110.4692 0.0000 28813.3340 -165757.3393 251.6340 -194570.6733 -165675.5949 251.9976 -90.5509 -52.7586 537835.8749 7.2990 6.9223 PRESSURE: 118960 -7.70179 170.261 168.862 123.662 -180.365 142.813 -20.1844 5.99878 -356.038 GPRESSURE: 118960 76.8898 207.453 157.883 44.6901 -166.873 40.8856 7.56389 -36.5486 -343.29 PRESSAVG: 118960 175.666 16.5291 106.725 -27.7402 -83.0389 66.2761 -57.3423 -74.3732 -131.97 GPRESSAVG: 118960 182.007 7.2049 107.881 -23.169 -91.621 70.6081 -61.9084 -82.1479 -131.056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118960 CPU: 358.855, 0.00293922/step Wall: 358.855, 0.00293922/step, 0.000359239 hours remaining, 208.691406 MB of memory in use. ENERGY: 118960 667.7041 1876.3385 1927.6885 103.1380 -219356.4368 20125.9299 114.9542 0.0000 28793.5682 -165747.1154 251.4614 -194540.6836 -165666.9086 251.7754 -181.3681 -144.4245 537386.8665 -13.1142 -13.5566 PRESSURE: 119000 97.3551 164.1 236.354 141.441 113.398 84.7916 118.475 21.1221 -179.793 GPRESSURE: 119000 105.244 173.271 190.251 188.9 184.543 164.664 133.021 10.5593 -164.196 PRESSAVG: 119000 32.4381 131.333 212.738 105.767 117.789 88.4113 49.3956 -18.9199 -60.0308 GPRESSAVG: 119000 28.7914 136.934 222.92 107.449 119.934 85.3414 45.5653 -13.7704 -58.5703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119000 CPU: 358.975, 0.00299985/step Wall: 358.975, 0.00299985/step, 0.000333316 hours remaining, 208.691406 MB of memory in use. ENERGY: 119000 628.1283 1911.8788 1908.3991 89.0411 -219546.1691 20421.0646 110.7417 0.0000 28672.3788 -165804.5366 250.4030 -194476.9154 -165722.3293 251.6258 10.3201 41.8636 537288.5136 30.0656 30.0518 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 13.2951 98.6895 110.96 99.0933 -312.288 90.9216 34.7088 55.3406 -424.702 GPRESSURE: 119040 75.9123 123.497 85.5922 38.6774 -252.296 104.674 131.894 30.7375 -444.51 PRESSAVG: 119040 227.969 22.3543 94.7279 -0.675884 -141.446 95.6817 9.91571 62.0458 -184.224 GPRESSAVG: 119040 227.303 26.8613 96.7902 0.222138 -140.594 98.4909 16.5299 58.6003 -184.342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119040 CPU: 359.111, 0.00340526/step Wall: 359.111, 0.00340526/step, 0.000340526 hours remaining, 208.691406 MB of memory in use. ENERGY: 119040 665.6732 1907.7554 1921.4305 97.8181 -219583.6646 20294.1343 110.8324 0.0000 28892.9919 -165693.0289 252.3297 -194586.0208 -165611.5832 251.9706 -241.2314 -206.9644 537853.7207 -32.5672 -32.5443 PRESSURE: 119080 373.943 163.75 -20.0169 205.883 75.7012 -109.875 -45.7768 -119.965 80.6643 GPRESSURE: 119080 380.908 -0.411832 62.732 222.354 124.899 5.55916 6.53037 -212.006 121.94 PRESSAVG: 119080 179.976 7.64666 62.7481 31.2421 11.0431 -18.8162 17.7835 -48.9952 -214.64 GPRESSAVG: 119080 182.438 1.14669 56.5762 22.9334 2.63287 -18.289 19.6544 -53.5929 -209.627 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119080 CPU: 359.227, 0.00290256/step Wall: 359.227, 0.00290257/step, 0.000258006 hours remaining, 208.691406 MB of memory in use. ENERGY: 119080 647.2641 1847.4956 1919.0327 98.0312 -220054.9704 20735.3791 114.6853 0.0000 29049.7092 -165643.3732 253.6983 -194693.0824 -165556.7539 253.0554 176.7694 209.2488 535951.6276 -7.8739 -8.1854 PRESSURE: 119120 152.951 -25.3066 -14.2399 60.6685 172.152 -204.389 48.8299 -232.414 -115.425 GPRESSURE: 119120 156.027 21.6662 -0.405691 19.1302 210.267 -107.296 42.1363 -182.272 -39.8478 PRESSAVG: 119120 119.8 -33.3905 -64.6869 31.7568 -17.3694 -121.047 -42.6071 -140.031 -51.3616 GPRESSAVG: 119120 118.519 -33.9144 -60.2759 38.2025 -10.8631 -131.707 -48.6533 -129.131 -54.4435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119120 CPU: 359.344, 0.00293386/step Wall: 359.344, 0.00293386/step, 0.000228189 hours remaining, 208.691406 MB of memory in use. ENERGY: 119120 684.6709 1841.6598 1932.1914 97.5413 -219709.1818 20564.8101 113.1979 0.0000 28834.4337 -165640.6767 251.8183 -194475.1104 -165561.0088 252.7791 69.8926 108.8155 536595.9032 17.0231 17.7376 PRESSURE: 119160 71.9268 -139.91 -96.3039 -25.3831 115.343 -47.8838 -41.992 -53.5266 -111.494 GPRESSURE: 119160 106.265 -111.81 -105.095 -42.8769 109.769 -95.4753 18.6006 -36.1194 -22.0401 PRESSAVG: 119160 136.606 -14.0165 -100.012 84.404 -90.6528 -2.32679 -41.3137 -11.7542 2.01849 GPRESSAVG: 119160 140.83 -18.7586 -107.006 73.9901 -91.3824 4.0798 -33.46 -18.595 -0.891618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119160 CPU: 359.461, 0.00292289/step Wall: 359.461, 0.00292289/step, 0.000194859 hours remaining, 208.691406 MB of memory in use. ENERGY: 119160 679.2432 1830.2762 1908.7608 101.3896 -219776.7134 20484.0443 100.9321 0.0000 29151.2138 -165520.8534 254.5848 -194672.0672 -165434.4113 253.0345 25.2586 64.6646 537203.7032 15.9906 16.1853 PRESSURE: 119200 -79.2365 -20.1258 -106.964 53.1174 -235.525 -99.1983 -118.106 -109.765 100.454 GPRESSURE: 119200 -35.641 -1.38871 -145.552 48.5395 -177.837 -112.258 -69.9405 -61.0072 110.746 PRESSAVG: 119200 -90.0154 -56.8163 -65.9458 41.6957 -71.5067 -81.6829 -24.0307 -103.381 31.808 GPRESSAVG: 119200 -99.4664 -47.38 -58.7233 53.8509 -66.9392 -77.3656 -31.4866 -109.942 36.2239 TIMING: 119200 CPU: 359.578, 0.00291153/step Wall: 359.578, 0.00291153/step, 0.000161752 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 119200 629.0837 1838.8153 1919.7767 104.2197 -219631.3501 20598.0182 109.0912 0.0000 28912.1249 -165520.2203 252.4968 -194432.3453 -165435.6887 253.1437 -71.4360 -34.2442 538285.7855 -43.2381 -43.3939 PRESSURE: 119240 128.464 -89.4398 128.301 -0.711675 -111.644 -115.607 90.0531 -94.2441 121.232 GPRESSURE: 119240 157.079 18.5448 51.2838 -44.5345 -30.3722 -119.9 169.319 -71.2436 116.633 PRESSAVG: 119240 154.099 -20.829 130.124 60.8222 -235.54 -175.174 85.2955 -157.571 87.7078 GPRESSAVG: 119240 159.087 -14.8994 124.888 57.0626 -240.531 -184.372 88.6463 -156.04 88.4495 TIMING: 119240 CPU: 359.695, 0.00292635/step Wall: 359.695, 0.00292635/step, 0.00013006 hours remaining, 208.691406 MB of memory in use. ENERGY: 119240 638.2413 1870.7811 1908.3707 114.1916 -219876.1958 20600.8487 104.7274 0.0000 29099.9898 -165539.0453 254.1374 -194639.0351 -165452.2542 253.7387 46.0172 81.1136 537608.5473 2.0890 2.3353 PRESSURE: 119280 101.819 -28.0403 -42.0246 32.7682 -16.9468 87.8272 -54.5378 73.6718 331.573 GPRESSURE: 119280 156.336 1.95767 -72.1967 49.7384 -53.4462 16.5994 -64.6954 118.378 409.685 PRESSAVG: 119280 -2.74664 24.5607 28.972 101.63 -96.5265 -68.6989 9.98718 -64.1036 182.156 GPRESSAVG: 119280 -7.35193 19.8152 33.8966 101.244 -90.2007 -68.3015 14.6955 -62.2131 179.562 TIMING: 119280 CPU: 359.812, 0.00292111/step Wall: 359.812, 0.0029211/step, 9.737e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 119280 647.2742 1793.6562 1908.5072 107.9405 -219641.9383 20576.2317 110.9394 0.0000 28991.2335 -165506.1557 253.1877 -194497.3892 -165418.5183 252.9572 138.8150 170.8585 537478.0204 27.6275 27.3366 PRESSURE: 119320 -179.798 -72.3113 -19.6787 -47.9195 -210.6 26.4461 -29.9452 -39.2626 163.413 GPRESSURE: 119320 -114.37 -51.5155 -65.5459 42.8119 -196.152 39.8245 71.1498 -41.4225 188.065 PRESSAVG: 119320 -25.7006 -8.54144 -75.2212 35.1707 -100.042 12.3555 -90.2385 -35.6006 146.054 GPRESSAVG: 119320 -19.2281 -2.0649 -72.9613 26.4316 -106.819 13.182 -99.0432 -21.7085 146.124 TIMING: 119320 CPU: 359.928, 0.00291532/step Wall: 359.928, 0.00291533/step, 6.4785e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 119320 646.6378 1820.6406 1919.8812 91.7410 -219498.8192 20349.5562 104.4556 0.0000 29088.5850 -165477.3217 254.0378 -194565.9067 -165389.0997 253.6422 -75.6618 -40.8190 538490.7579 6.7708 6.6924 PRESSURE: 119360 68.4509 -97.4687 64.2522 -114.125 167.472 79.3231 49.2952 19.6539 -175.643 GPRESSURE: 119360 130.347 -159.313 28.3187 -127.897 194.253 146.569 67.3184 -5.68524 -149.115 PRESSAVG: 119360 -8.88108 45.3655 69.5839 52.7518 -62.931 104.817 57.462 35.217 55.5467 GPRESSAVG: 119360 -16.0861 40.6207 60.1125 57.0002 -61.6806 106.284 60.9152 28.5205 60.8315 TIMING: 119360 CPU: 360.045, 0.00292764/step Wall: 360.045, 0.00292764/step, 3.25293e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 119360 655.5280 1854.6229 1910.7540 97.3019 -219783.3128 20590.7731 105.5748 0.0000 29113.4931 -165455.2650 254.2554 -194568.7581 -165369.3674 253.1167 20.0932 58.4950 538056.8705 -5.4218 -5.6451 PRESSURE: 119400 -5.68527 82.0417 -75.0527 39.5956 -19.8796 -111.699 -127.337 -44.7593 -11.9676 GPRESSURE: 119400 24.5523 180.808 -14.7658 16.0455 -15.589 -121.923 -183.452 -6.08681 66.4042 PRESSAVG: 119400 97.663 -4.31259 45.6736 -38.1988 -49.2852 27.5933 15.897 2.16519 -35.099 GPRESSAVG: 119400 96.8023 -2.2239 51.8003 -36.8696 -42.7729 23.3951 10.8865 4.1421 -40.2914 TIMING: 119400 CPU: 360.163, 0.00293109/step Wall: 360.163, 0.00293109/step, 0 hours remaining, 208.691406 MB of memory in use. ENERGY: 119400 645.3705 1896.5196 1917.4421 92.3903 -219742.3168 20504.6906 108.2952 0.0000 29147.8709 -165429.7375 254.5556 -194577.6084 -165353.6733 253.5105 -12.5108 25.1225 537915.9107 4.4263 4.5794 TCL: Setting parameter langevintemp to 258 TCL: Setting parameter langevinpistontemp to 258 TCL: Running for 600 steps PRESSURE: 119400 -7.89353 82.2895 -75.4681 39.8431 -19.499 -109.201 -127.753 -42.2612 -11.0734 GPRESSURE: 119400 24.5841 181.501 -14.4586 16.7389 -16.2146 -121.334 -183.146 -5.49813 64.7307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 119400 645.3705 1896.5196 1917.4421 92.3903 -219742.3164 20504.6906 108.2952 0.0000 29147.0085 -165430.5995 254.5481 -194577.6080 -165346.3473 254.5481 -12.8220 24.3667 537915.9107 -12.8220 24.3667 PRESSURE: 119440 -282.821 192.652 2.83079 128.255 -46.8909 -258.802 -84.0488 -25.0616 162.238 GPRESSURE: 119440 -192.394 188.727 31.5846 85.0517 -23.5563 -257.107 -93.9138 53.2356 159.504 PRESSAVG: 119440 -76.0597 161.689 28.7125 111.142 103.84 -166.375 -51.3803 16.2729 5.12912 GPRESSAVG: 119440 -67.5922 158.186 27.6979 112.946 99.6618 -152.326 -48.2188 11.9649 2.33304 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119440 CPU: 360.288, 0.00296743/step Wall: 360.288, 0.00296743/step, 0.000461601 hours remaining, 208.691406 MB of memory in use. ENERGY: 119440 655.2535 1822.3168 1924.5932 96.0669 -219335.0765 20314.7087 105.1708 0.0000 29070.8214 -165346.1454 253.8827 -194416.9668 -165254.5451 253.5892 -55.8247 -18.8154 537827.0323 10.9699 11.4676 PRESSURE: 119480 39.0896 93.3214 -64.5136 24.0268 -70.7322 -195.064 -93.2939 31.2763 -229.286 GPRESSURE: 119480 21.2254 117.463 -138.53 -50.4376 -9.66837 -242.318 -26.2333 48.7047 -171.017 PRESSAVG: 119480 -112.283 121.527 29.4028 41.1169 87.706 -239.614 -28.4526 -7.77675 66.8698 GPRESSAVG: 119480 -119.575 124.322 18.4925 46.1924 88.5854 -240.75 -31.8128 -12.5669 73.8022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119480 CPU: 360.405, 0.00292088/step Wall: 360.405, 0.00292088/step, 0.000421905 hours remaining, 208.691406 MB of memory in use. ENERGY: 119480 678.1405 1872.8738 1918.1537 103.7883 -219341.5585 20411.9440 108.8570 0.0000 28895.6725 -165352.1285 252.3531 -194247.8011 -165269.2708 253.1143 -86.9762 -53.1533 537858.1008 14.0975 14.2710 PRESSURE: 119520 -191.268 80.946 128.416 90.0521 -73.0484 -140.967 116.404 6.17329 -148.71 GPRESSURE: 119520 -114.07 100.789 75.5362 82.97 -86.8472 -146.377 145.842 12.3652 -113.349 PRESSAVG: 119520 113.003 95.8888 51.9241 66.2912 -36.1552 -44.5712 28.7836 150.655 38.2171 GPRESSAVG: 119520 124.736 100.765 56.4229 67.5106 -38.0811 -51.9754 37.2812 156.389 27.3285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119520 CPU: 360.523, 0.00294777/step Wall: 360.523, 0.00294777/step, 0.000393036 hours remaining, 208.691406 MB of memory in use. ENERGY: 119520 648.2448 1874.4490 1918.7649 99.7913 -219253.6081 20405.3461 115.9228 0.0000 28839.5960 -165351.4932 251.8634 -194191.0892 -165257.3596 253.1440 -137.6754 -104.7552 539175.2652 38.3549 37.9944 PRESSURE: 119560 78.3999 0.727188 48.6578 107.022 -193.927 -17.2514 72.0992 -7.90286 -137.668 GPRESSURE: 119560 100.223 9.99905 59.0139 59.8142 -205.222 11.9213 153.57 -20.1822 -34.0009 PRESSAVG: 119560 13.9172 43.779 12.9877 97.2832 -28.1387 44.5656 24.4179 115.969 0.00747331 GPRESSAVG: 119560 7.26452 34.9062 10.2453 91.8168 -27.7176 41.752 27.207 121.292 5.84047 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119560 CPU: 360.641, 0.00295786/step Wall: 360.641, 0.00295786/step, 0.000361517 hours remaining, 208.691406 MB of memory in use. ENERGY: 119560 633.3459 1828.0026 1916.0646 105.5261 -219549.3048 20466.6670 103.4437 0.0000 29085.4404 -165410.8145 254.0104 -194496.2549 -165326.7049 253.6728 -84.3985 -46.3333 538388.4467 -4.7380 -4.8709 PRESSURE: 119600 73.5943 122.274 -14.6608 271.697 3.40719 13.6807 -30.9807 -21.5073 -329.152 GPRESSURE: 119600 73.5344 95.8751 15.6565 265.999 58.1089 -62.8143 6.88571 -27.6092 -280.183 PRESSAVG: 119600 36.6514 27.3089 58.8456 168.702 2.5282 -76.1989 56.4472 -94.1767 -128.316 GPRESSAVG: 119600 37.663 27.3918 62.3575 163.947 2.19794 -72.1938 48.1692 -101.684 -128.959 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119600 CPU: 360.758, 0.00291511/step Wall: 360.758, 0.00291511/step, 0.000323901 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 119600 662.4888 1872.6185 1930.6595 97.7766 -219106.7298 20132.9426 117.2681 0.0000 28950.5160 -165342.4596 252.8321 -194292.9756 -165267.7315 252.7130 -84.0501 -49.5133 538676.9859 -29.7122 -29.6993 PRESSURE: 119640 -209.598 -97.4336 -34.0074 5.25173 83.2649 -5.19696 -70.1087 -53.5819 46.9287 GPRESSURE: 119640 -160.279 -127.821 -13.1929 8.56128 47.4306 -54.0068 -50.6413 -39.8509 148.431 PRESSAVG: 119640 -17.4011 -80.8811 34.4408 50.3063 133.731 97.3889 15.5623 53.3518 -8.59501 GPRESSAVG: 119640 -12.3383 -77.3819 34.9402 47.4931 129.867 94.8676 23.6317 51.4193 -9.93195 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119640 CPU: 360.874, 0.00289951/step Wall: 360.874, 0.00289951/step, 0.000289951 hours remaining, 208.691406 MB of memory in use. ENERGY: 119640 655.3140 1837.0112 1895.3749 98.8161 -219245.8910 20264.9738 110.2645 0.0000 29074.9172 -165309.2192 253.9185 -194384.1364 -165225.3534 252.7768 -26.4681 11.8609 538342.5859 35.9117 35.8654 PRESSURE: 119680 17.7133 91.3575 -82.6762 127.746 -0.212746 276.407 -104.258 253.754 -14.5218 GPRESSURE: 119680 66.8296 31.2357 -181.578 159.616 67.6363 228.298 -110.729 242.243 -15.8683 PRESSAVG: 119680 84.7826 -8.15193 -55.0916 59.2751 44.0746 57.3927 -93.0025 20.1747 -76.4003 GPRESSAVG: 119680 79.0968 -14.569 -56.3811 60.2919 47.1339 55.4654 -107.151 20.7634 -74.8858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119680 CPU: 360.99, 0.0029007/step Wall: 360.99, 0.0029007/step, 0.00025784 hours remaining, 208.691406 MB of memory in use. ENERGY: 119680 615.2797 1865.4064 1909.9310 104.7792 -219182.8005 20220.5985 102.2134 0.0000 29028.3699 -165336.2223 253.5120 -194364.5922 -165248.2282 253.2451 0.9929 39.5325 539277.4875 17.4857 17.1149 PRESSURE: 119720 154.572 -15.4366 106.473 -2.20929 109.369 83.2883 4.56296 11.5762 47.9268 GPRESSURE: 119720 154.228 -121.587 53.1723 37.9209 125.648 70.4972 37.8545 -17.5527 134.591 PRESSAVG: 119720 50.6612 -26.2708 -3.89348 -6.13514 -17.7655 105.791 -57.5633 62.8605 -76.6493 GPRESSAVG: 119720 47.6122 -22.1461 4.25369 -3.50382 -17.7293 107.409 -47.1944 63.2613 -74.758 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119720 CPU: 361.107, 0.00293591/step Wall: 361.107, 0.00293591/step, 0.000228349 hours remaining, 208.691406 MB of memory in use. ENERGY: 119720 627.5229 1898.8652 1905.1757 98.7759 -219622.7183 20637.6457 102.1929 0.0000 29051.3327 -165301.2073 253.7125 -194352.5400 -165210.0406 252.9312 103.9560 138.1559 538876.4615 -14.5845 -14.9584 PRESSURE: 119760 -81.193 12.9745 178.228 -10.8387 -17.7583 79.195 50.1287 16.3183 5.48832 GPRESSURE: 119760 2.69682 -62.2257 204.127 83.2385 28.6698 54.8507 115.896 -28.2379 -10.1825 PRESSAVG: 119760 119.95 39.6366 87.5786 28.9531 -70.6237 87.5557 -37.5697 0.302362 21.7866 GPRESSAVG: 119760 117.947 40.9659 81.9497 21.3991 -66.9737 85.4551 -37.4864 2.64413 21.0429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119760 CPU: 361.225, 0.00294319/step Wall: 361.225, 0.00294319/step, 0.000196212 hours remaining, 208.691406 MB of memory in use. ENERGY: 119760 670.9839 1843.9039 1936.0020 86.7516 -219384.9325 20396.4317 100.6095 0.0000 29094.0940 -165256.1559 254.0860 -194350.2499 -165174.2431 254.0839 -31.1543 7.0614 538829.6275 23.7044 24.0054 PRESSURE: 119800 297.118 95.9516 180.176 94.969 128.952 -129.331 9.78741 -71.9408 54.9391 GPRESSURE: 119800 345.099 82.4748 224.559 123.831 145.874 -133.224 -33.7409 39.7294 96.5511 PRESSAVG: 119800 49.78 20.5702 126.181 8.6535 86.3185 11.157 -24.575 17.6596 -93.7175 GPRESSAVG: 119800 58.211 11.3436 122.566 25.3455 78.1274 9.02984 -19.64 13.3806 -94.1139 TIMING: 119800 CPU: 361.342, 0.00293098/step Wall: 361.342, 0.00293098/step, 0.000162832 hours remaining, 208.691406 MB of memory in use. ENERGY: 119800 674.0564 1794.8659 1938.9470 100.1061 -219390.4813 20717.3921 103.3032 0.0000 28899.6428 -165162.1678 252.3878 -194061.8106 -165074.4028 253.1257 160.3365 195.8412 538039.9059 14.1270 14.0748 PRESSURE: 119840 239.683 37.153 145.915 73.4487 176.034 -187.07 10.7527 -67.3554 194.143 GPRESSURE: 119840 271.434 -5.72235 106.429 41.8373 211.696 -143.556 4.27024 29.7057 229.89 PRESSAVG: 119840 156.072 52.3125 114.563 65.2884 -58.5912 -179.48 -42.4602 -88.1861 -133.415 GPRESSAVG: 119840 153.487 62.9209 122.629 63.7247 -53.6647 -176.297 -51.3573 -83.459 -136.421 TIMING: 119840 CPU: 361.46, 0.00294882/step Wall: 361.46, 0.00294882/step, 0.000131059 hours remaining, 208.691406 MB of memory in use. ENERGY: 119840 600.5373 1804.9222 1933.5186 107.6784 -219438.9148 20543.7365 100.4610 0.0000 29191.7533 -165156.3075 254.9388 -194348.0608 -165071.5678 253.8740 203.2866 237.6732 538092.9687 -11.9778 -12.1997 PRESSURE: 119880 32.5769 -77.4964 -48.6333 -42.0638 -368.948 -111.534 -94.2571 8.64401 -253.112 GPRESSURE: 119880 61.1006 0.355795 -87.7828 -80.4147 -341.652 -47.46 -41.3207 34.5255 -197.83 PRESSAVG: 119880 95.653 -42.8371 21.1711 -3.54295 9.2769 -33.2078 -60.4175 101.87 -90.5124 GPRESSAVG: 119880 97.8394 -37.6927 17.1798 -8.76002 7.80638 -30.1161 -62.3062 91.7896 -91.5274 TIMING: 119880 CPU: 361.577, 0.00291298/step Wall: 361.577, 0.00291297/step, 9.70992e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 119880 649.8521 1830.5413 1916.3476 113.9083 -218927.6436 20143.3154 103.5616 0.0000 28996.6282 -165173.4891 253.2348 -194170.1173 -165087.8680 252.9717 -196.4943 -159.4606 538987.3297 4.8059 4.7061 PRESSURE: 119920 69.5033 201.5 -172.417 181.651 -43.5794 -153.728 -129.08 -83.4607 -12.8028 GPRESSURE: 119920 94.8211 208.707 -64.0906 173.789 53.1716 -177.75 -179.394 -70.0863 -49.0121 PRESSAVG: 119920 51.6799 44.5467 -11.6913 53.1384 -158.851 -79.5197 -21.8299 12.4453 12.3705 GPRESSAVG: 119920 43.565 39.5208 -14.3834 57.2337 -155.947 -89.2138 -18.1787 26.7176 17.2185 TIMING: 119920 CPU: 361.693, 0.00291374/step Wall: 361.693, 0.00291374/step, 6.47497e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 119920 656.7670 1902.2293 1914.1371 110.5178 -219017.0241 20319.5935 109.2562 0.0000 28897.0984 -165107.4247 252.3655 -194004.5231 -165021.5011 252.8313 4.3737 32.9935 538844.7521 -31.6004 -31.7211 PRESSURE: 119960 211.532 -154.506 -135.198 -171.413 56.3845 -51.3286 -47.5951 -92.054 55.6807 GPRESSURE: 119960 223.161 -130.985 -69.7048 -204.895 115.166 2.38855 -56.8672 -66.6812 103.302 PRESSAVG: 119960 126.907 99.5731 -84.742 79.9726 -16.0487 -54.8992 -20.6865 -40.6575 -10.6103 GPRESSAVG: 119960 129.755 98.0904 -70.5251 76.3411 -19.1345 -57.7348 -30.6464 -38.6586 -9.86125 TIMING: 119960 CPU: 361.811, 0.00294105/step Wall: 361.811, 0.00294105/step, 3.26784e-05 hours remaining, 208.691406 MB of memory in use. ENERGY: 119960 648.7168 1852.9803 1909.6686 107.6894 -219398.5429 20739.6314 115.4627 0.0000 28957.7924 -165066.6013 252.8956 -194024.3937 -164981.9263 253.8772 107.8658 147.2097 538467.8223 33.4160 33.5863 PRESSURE: 120000 130.534 -16.2027 -31.15 -24.0258 -242.004 -131.844 153.808 -139.87 -292.633 GPRESSURE: 120000 148.307 2.37256 -55.1895 -48.8857 -194.368 -187.067 113.198 -158.076 -252.002 PRESSAVG: 120000 4.25818 -86.7252 -199.147 -105.081 -185.172 -150.457 -60.6321 -188.856 -26.909 GPRESSAVG: 120000 6.05804 -88.0554 -206.82 -106.028 -184.788 -140.424 -49.3417 -198.989 -30.0611 TIMING: 120000 CPU: 361.929, 0.00295502/step Wall: 361.929, 0.00295501/step, 0 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 694.6723 1879.5889 1900.3211 110.1614 -219408.9378 20593.3591 112.9255 0.0000 29103.4604 -165014.4492 254.1678 -194117.9096 -164929.6619 253.8898 -134.7008 -99.3542 538933.5618 -69.2743 -69.5970 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 132.44 -14.9888 -28.0508 -22.8119 -242.337 -133.489 156.907 -141.515 -292.21 GPRESSURE: 120000 148.371 1.74819 -55.3469 -49.5101 -193.071 -187.055 113.04 -158.065 -253.061 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 694.6723 1879.5889 1900.3211 110.1614 -219408.9377 20593.3591 112.9255 0.0000 29102.5842 -165015.3253 254.1601 -194117.9095 -164932.2432 254.1601 -134.0356 -99.2535 538933.5618 -134.0356 -99.2535 PRESSURE: 120040 251.704 3.08946 -129.371 3.70061 117.407 -206.352 56.0328 -212.432 -132.596 GPRESSURE: 120040 280.482 -11.5384 -113.098 75.5252 119.366 -214.204 35.3751 -218.016 -67.7585 PRESSAVG: 120040 23.1013 31.2794 -86.2052 20.1579 -33.7367 -125.032 112.545 -124.385 -61.6444 GPRESSAVG: 120040 19.2306 35.8974 -90.0127 20.8622 -34.4123 -125.713 111.017 -124.094 -59.0021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120040 CPU: 362.116, 0.00293453/step Wall: 362.116, 0.00293453/step, 0.000456482 hours remaining, 208.691406 MB of memory in use. ENERGY: 120040 655.8218 1897.0117 1915.5382 93.5861 -219341.4302 20534.7622 119.9429 0.0000 29065.1407 -165059.6267 253.8331 -194124.7674 -164974.5912 254.2148 78.8382 110.6966 537851.8721 -24.0932 -24.7279 PRESSURE: 120080 113.491 173.07 -50.4166 175.52 -191.957 128.901 47.666 142.73 130.985 GPRESSURE: 120080 154.759 84.5763 -17.728 154.588 -143.516 131.855 -31.2335 61.5083 133.099 PRESSAVG: 120080 181.057 36.6774 -88.3957 43.1136 13.6931 -75.3074 67.5097 -73.2812 -20.7884 GPRESSAVG: 120080 186.088 28.4004 -94.2218 40.5276 12.0327 -75.3734 72.9822 -78.8551 -23.7372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120080 CPU: 362.232, 0.00291484/step Wall: 362.232, 0.00291484/step, 0.000421033 hours remaining, 208.691406 MB of memory in use. ENERGY: 120080 660.3857 1887.8662 1918.8635 103.7932 -218853.8817 20337.4794 112.3441 0.0000 28721.5008 -165111.6488 250.8320 -193833.1496 -165034.0963 253.2818 17.5064 48.1142 538092.1086 57.9873 58.1278 LDB: ============= START OF LOAD BALANCING ============== 365.959 LDB: ============== END OF LOAD BALANCING =============== 365.959 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 365.961 PRESSURE: 120120 1.98388 39.7128 -109.937 41.7306 20.1513 -19.7795 -69.8378 -76.1611 24.1712 GPRESSURE: 120120 62.7336 31.3855 -141.709 67.7626 76.4498 32.6581 -53.4205 -225.466 16.2316 PRESSAVG: 120120 65.0936 144.203 -52.0807 156.522 -182.235 39.4487 4.90521 15.6463 -78.9713 GPRESSAVG: 120120 60.8787 154.224 -48.6795 157.234 -181.594 43.4821 8.05244 22.234 -74.8107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120120 CPU: 362.351, 0.00296752/step Wall: 362.351, 0.00296752/step, 0.00039567 hours remaining, 209.839844 MB of memory in use. ENERGY: 120120 655.0829 1844.1413 1931.9581 88.5141 -218979.9180 20306.4291 110.0599 0.0000 28947.4334 -165096.2990 252.8051 -194043.7324 -165007.3655 252.5171 15.4355 51.8050 538589.0456 -65.3708 -65.1754 PRESSURE: 120160 140.842 87.5093 -148.992 59.9442 90.6437 265.335 -157.004 239.164 -274.105 GPRESSURE: 120160 128.477 120.129 -157.784 -1.27434 158.661 248.827 -242.16 262.914 -229.636 PRESSAVG: 120160 116.225 34.6532 -47.0156 12.8039 76.9205 29.9602 -40.0191 -18.5217 -132.48 GPRESSAVG: 120160 116.637 23.9623 -41.0043 19.927 76.0816 20.2214 -45.6301 -19.3242 -132.746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120160 CPU: 362.468, 0.00292643/step Wall: 362.468, 0.00292643/step, 0.000357674 hours remaining, 209.839844 MB of memory in use. ENERGY: 120160 669.4807 1895.9954 1923.2744 95.5367 -219004.4203 20360.6999 112.4106 0.0000 28943.6369 -165003.3856 252.7720 -193947.0225 -164927.0203 253.3446 -14.2064 19.1671 539439.9162 20.2216 19.9908 LDB: ============= START OF LOAD BALANCING ============== 366.254 LDB: Largest compute 4827 load 0.027704 is 23.9% of average load 0.115796 LDB: Average compute 0.001696 is 1.5% of average load 0.115796 LDB: TIME 366.257 LOAD: AVG 0.115796 MAX 0.167243 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 209.84 MB LDB: TIME 366.257 LOAD: AVG 0.115796 MAX 0.167243 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.84 MB LDB: TIME 366.257 LOAD: AVG 0.115796 MAX 0.167243 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 366.259 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 366.263 PRESSURE: 120200 -346.947 73.3965 -32.8353 10.8137 -73.9454 -41.8428 -50.6902 -13.4282 -82.5167 GPRESSURE: 120200 -288.461 88.4642 -90.7281 -51.5015 -71.2384 -18.4623 -41.5766 -51.8128 -38.3878 PRESSAVG: 120200 90.8316 108.337 -10.8687 57.8101 -65.8428 66.4984 -16.8226 76.3035 -34.1061 GPRESSAVG: 120200 93.3481 109.178 -10.671 48.9524 -64.6966 70.316 -9.82022 77.6658 -37.3574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120200 CPU: 362.595, 0.00317796/step Wall: 362.595, 0.00317796/step, 0.000353106 hours remaining, 209.117188 MB of memory in use. ENERGY: 120200 666.5535 1880.2070 1912.7391 98.5907 -219207.7383 20270.1609 113.6284 0.0000 29288.8155 -164977.0432 255.7865 -194265.8586 -164891.6109 254.2624 -167.8029 -132.6958 539158.3616 -3.0391 -2.9019 PRESSURE: 120240 309.643 147.657 96.2964 147.424 109.562 -107.853 105.082 -128.329 86.8525 GPRESSURE: 120240 339.219 149.88 117.696 138.642 146.578 -20.9208 83.9347 -156.589 112.756 PRESSAVG: 120240 2.93699 120.45 22.6068 91.0113 32.0355 -104.999 3.076 -94.1163 -1.43592 GPRESSAVG: 120240 -1.57748 121.105 15.9966 91.6032 35.6085 -107.992 -3.76945 -91.9973 -1.16385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120240 CPU: 362.712, 0.00291921/step Wall: 362.712, 0.00291921/step, 0.000291921 hours remaining, 209.320312 MB of memory in use. ENERGY: 120240 637.5162 1883.1670 1914.6497 99.6873 -219334.1866 20683.0664 104.9185 0.0000 29065.4015 -164945.7801 253.8354 -194011.1816 -164865.5569 254.8683 168.6857 199.5177 539890.8228 11.1788 10.9557 PRESSURE: 120280 -100.649 146.83 13.1025 184.555 -168.536 132.332 80.3495 60.8801 -269.979 GPRESSURE: 120280 -68.4297 142.768 12.972 204.864 -139.711 111.041 64.3488 48.9505 -222.616 PRESSAVG: 120280 18.2957 63.2011 -50.7384 85.2955 10.57 37.4293 -2.9791 -21.5576 -39.7981 GPRESSAVG: 120280 14.8983 63.0434 -30.7405 87.1748 9.58576 47.7362 -17.3145 -31.3905 -35.0546 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120280 CPU: 362.828, 0.00291388/step Wall: 362.828, 0.00291388/step, 0.000259011 hours remaining, 209.320312 MB of memory in use. ENERGY: 120280 684.5986 1850.9355 1905.7702 93.7161 -219031.5999 20308.6567 107.4214 0.0000 29192.0543 -164888.4470 254.9415 -194080.5013 -164803.1530 254.3542 -179.7214 -143.5855 539951.8013 -3.6441 -3.5235 PRESSURE: 120320 -0.433955 21.4358 45.9721 56.6825 54.311 -4.32103 126.641 2.23694 -156.82 GPRESSURE: 120320 77.4775 19.4405 112.71 86.7273 88.1713 36.8884 0.513945 -28.8185 -163.881 PRESSAVG: 120320 4.3813 54.3614 61.4807 92.7368 21 58.3017 134.336 19.9785 -18.1481 GPRESSAVG: 120320 9.25856 59.8587 52.6076 96.8052 22.0109 56.2514 141.288 24.8985 -24.1849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120320 CPU: 362.945, 0.00292214/step Wall: 362.945, 0.00292214/step, 0.000227278 hours remaining, 209.320312 MB of memory in use. ENERGY: 120320 656.4004 1788.8605 1903.3911 105.3543 -219010.3109 20332.5584 109.6569 0.0000 29246.9282 -164867.1612 255.4207 -194114.0895 -164771.7581 254.9535 -34.3143 0.5891 539624.0353 2.4111 2.3615 PRESSURE: 120360 -41.8167 65.1491 -91.069 57.5744 57.7431 22.765 -100.908 67.2152 10.2753 GPRESSURE: 120360 -20.9425 141.974 -30.67 7.73741 92.4019 70.8553 -53.972 22.7445 48.9631 PRESSAVG: 120360 136.055 82.6304 -18.9395 85.9867 -15.2373 -53.2664 36.8315 -32.3121 -153.055 GPRESSAVG: 120360 133.516 71.8136 -27.3261 91.5617 -17.4336 -46.6499 44.235 -32.2338 -148.876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120360 CPU: 363.063, 0.00293009/step Wall: 363.063, 0.00293009/step, 0.000195339 hours remaining, 209.320312 MB of memory in use. ENERGY: 120360 673.9330 1837.7685 1916.8304 92.4239 -219141.9578 20435.9434 110.7304 0.0000 29251.9390 -164822.3893 255.4645 -194074.3284 -164741.6446 254.9988 8.7339 40.1408 539769.6077 -10.7459 -10.9311 PRESSURE: 120400 190.422 29.2174 187.119 61.0303 76.2751 -20.3192 82.2948 32.9486 115.254 GPRESSURE: 120400 256.386 -25.2478 104.036 57.2715 130.027 -59.0892 29.3532 111.341 93.0748 PRESSAVG: 120400 47.873 117.236 98.7559 134.3 28.563 20.1266 22.3264 89.5827 -63.3388 GPRESSAVG: 120400 51.7441 127.187 97.6332 119.45 24.8249 16.2268 18.5449 96.0558 -63.6276 TIMING: 120400 CPU: 363.181, 0.00295712/step Wall: 363.181, 0.00295712/step, 0.000164284 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120400 643.3623 1870.6632 1912.6194 95.0962 -219111.6017 20487.8777 109.4474 0.0000 29087.6678 -164904.8678 254.0298 -193992.5355 -164826.2443 254.7854 127.3170 159.8294 539236.6516 4.3657 4.3138 PRESSURE: 120440 -26.9669 110.027 -126.028 136.773 -13 45.4364 -175.888 -27.0143 320.089 GPRESSURE: 120440 16.8122 101.475 -162.547 57.1869 7.21894 18.3874 -205.749 32.3983 355.292 PRESSAVG: 120440 -77.8337 -10.2152 97.8456 29.0075 -3.55444 192.893 19.7935 164.856 106.216 GPRESSAVG: 120440 -78.0865 -5.54912 96.2932 30.6411 -1.22369 186.005 24.1679 158.185 102.611 TIMING: 120440 CPU: 363.299, 0.00296136/step Wall: 363.299, 0.00296136/step, 0.000131616 hours remaining, 209.320312 MB of memory in use. ENERGY: 120440 664.5049 1824.7065 1923.9694 113.7880 -219093.4430 20422.0636 106.2439 0.0000 29227.6557 -164810.5112 255.2524 -194038.1669 -164732.8919 255.0207 93.3740 126.4409 539200.6611 8.2760 7.7670 PRESSURE: 120480 78.6 -91.0652 -20.4889 -57.4418 -18.7771 208.712 -47.6246 137.95 139.187 GPRESSURE: 120480 110.661 -28.1302 -58.8132 -76.5743 43.1299 253.597 -55.0114 98.8462 145.831 PRESSAVG: 120480 -49.7628 -29.7072 -88.4024 -1.38799 -9.84523 78.4336 -132.397 11.9723 93.4475 GPRESSAVG: 120480 -46.3497 -31.0646 -87.0327 -4.82578 -13.8175 84.9007 -133.301 18.3174 93.422 TIMING: 120480 CPU: 363.415, 0.00288334/step Wall: 363.415, 0.00288334/step, 9.61112e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 120480 654.2336 1878.2779 1925.2923 101.3031 -219065.5599 20383.4839 104.1678 0.0000 29201.6113 -164817.1901 255.0249 -194018.8014 -164733.6663 254.2696 66.3367 99.8739 538954.5917 11.2798 11.0849 PRESSURE: 120520 -237.705 117.843 -8.67383 132.19 12.6442 207.824 6.00232 164.931 -211.354 GPRESSURE: 120520 -227.97 76.2783 -9.42189 107.752 74.6813 173.687 45.8806 215.103 -175.314 PRESSAVG: 120520 -88.2714 -42.7393 21.3943 -15.007 -4.945 161.864 21.9655 94.2424 34.8699 GPRESSAVG: 120520 -92.9057 -45.7573 24.4749 -5.98607 -0.509085 150.558 22.1301 89.4134 36.7788 TIMING: 120520 CPU: 363.531, 0.00291991/step Wall: 363.531, 0.00291991/step, 6.48869e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 120520 657.7279 1914.0148 1926.9345 113.7276 -218666.8203 20095.1635 114.3841 0.0000 29115.6533 -164729.2146 254.2742 -193844.8679 -164642.1181 255.3217 -145.4715 -109.5340 538774.4697 -19.4488 -18.8787 PRESSURE: 120560 -276.747 54.6615 -38.6544 64.9217 32.5835 18.2345 41.431 -84.4427 -20.9023 GPRESSURE: 120560 -233.141 57.1388 22.7247 65.4243 68.4425 52.0299 23.4509 -67.0164 1.06138 PRESSAVG: 120560 -33.8496 18.636 -95.4786 33.4923 120.58 56.9258 -52.0343 -9.04045 64.0606 GPRESSAVG: 120560 -32.2642 31.7944 -103.855 22.4962 120.557 67.8123 -51.8062 -12.3295 61.542 TIMING: 120560 CPU: 363.647, 0.00288353/step Wall: 363.647, 0.00288353/step, 3.20393e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 120560 642.3993 1864.6467 1948.2245 93.0228 -218493.7620 19863.3683 114.7750 0.0000 29303.5021 -164663.8232 255.9148 -193967.3254 -164590.0155 255.6877 -88.3551 -54.5456 538735.8551 50.2635 49.9449 PRESSURE: 120600 -55.3088 127.811 -81.1641 71.9831 59.3344 -2.44437 -3.7339 -73.5335 -59.0644 GPRESSURE: 120600 -45.5262 107.535 23.6247 54.0139 119.259 -17.4648 -13.3444 -16.3157 -24.7897 PRESSAVG: 120600 -102.658 -6.23479 -83.9678 -23.4814 17.8868 119.626 15.4418 30.3843 60.1333 GPRESSAVG: 120600 -105.484 -22.9688 -84.0345 -12.1314 20.2988 115.558 21.0365 35.4759 62.3568 TIMING: 120600 CPU: 363.764, 0.00292614/step Wall: 363.764, 0.00292614/step, 0 hours remaining, 209.320312 MB of memory in use. ENERGY: 120600 643.0309 1867.0060 1917.7060 98.4655 -218610.1812 20242.2337 109.5367 0.0000 29140.1898 -164592.0127 254.4885 -193732.2025 -164507.9794 255.8868 -18.3463 16.3143 538594.3281 -8.2126 -7.6096 TCL: Setting parameter langevintemp to 260 TCL: Setting parameter langevinpistontemp to 260 TCL: Running for 600 steps PRESSURE: 120600 -51.9045 132.985 -81.4224 77.1564 60.5193 -6.10631 -3.99206 -77.1954 -62.8275 GPRESSURE: 120600 -45.5035 108.001 24.1369 54.4793 118.961 -17.3171 -12.8321 -16.168 -24.907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 120600 643.0309 1867.0060 1917.7060 98.4655 -218610.1813 20242.2336 109.5367 0.0000 29139.3142 -164592.8884 254.4809 -193732.2026 -164507.9492 254.4809 -18.0709 16.1835 538594.3281 -18.0709 16.1835 PRESSURE: 120640 -165.485 28.1008 95.1633 -71.7003 236.148 66.0182 94.5385 -10.6362 -384.744 GPRESSURE: 120640 -162.233 44.885 98.9445 -66.4627 286.921 67.3803 110.585 -4.76811 -328.675 PRESSAVG: 120640 -137.721 55.5816 26.9309 -28.5078 134.455 -7.12898 57.5777 -63.4151 -27.5994 GPRESSAVG: 120640 -132.066 62.0102 26.3397 -31.1913 134.914 2.76526 51.9958 -71.9495 -32.4362 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120640 CPU: 363.887, 0.00291956/step Wall: 363.887, 0.00291956/step, 0.000454153 hours remaining, 209.320312 MB of memory in use. ENERGY: 120640 652.9115 1839.0072 1928.0418 109.3478 -218523.1584 20094.0684 110.5850 0.0000 29245.3872 -164543.8095 255.4072 -193789.1967 -164457.7191 255.4210 -104.6938 -67.9959 539185.7273 -10.2885 -9.8629 PRESSURE: 120680 -145.658 61.3101 30.3365 4.0588 236.864 184.563 -39.0788 63.8402 -95.6172 GPRESSURE: 120680 -119.896 27.4378 121.539 -51.8373 253.808 125.526 -88.9906 118.475 -27.2412 PRESSAVG: 120680 5.68794 -14.4508 109.699 -92.849 78.4129 -7.08372 78.0734 -107.48 -172.574 GPRESSAVG: 120680 8.51702 -19.372 121.078 -91.4756 73.7157 -21.8541 64.8488 -101.946 -171.771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120680 CPU: 364.003, 0.00288934/step Wall: 364.003, 0.00288934/step, 0.000417349 hours remaining, 209.320312 MB of memory in use. ENERGY: 120680 634.3497 1868.0706 1930.9955 92.0768 -218666.6593 20177.2855 106.6452 0.0000 29368.4420 -164488.7939 256.4819 -193857.2359 -164406.0808 256.1832 -1.4704 35.5570 538258.0604 -29.4909 -29.8460 PRESSURE: 120720 -133.628 -120.019 50.0093 -150.794 41.7001 -30.7427 -148.216 -144.217 -551.061 GPRESSURE: 120720 -75.0316 -15.7674 6.29345 -167.158 57.178 1.40215 -209.099 -63.9027 -513.492 PRESSAVG: 120720 84.3329 16.5773 100.828 -26.7505 177.704 32.0748 -45.3054 -90.3584 -188.356 GPRESSAVG: 120720 79.9653 29.5992 106.311 -33.0263 178.706 27.809 -40.0401 -75.1164 -185.333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120720 CPU: 364.12, 0.00291476/step Wall: 364.12, 0.00291476/step, 0.000388634 hours remaining, 209.320312 MB of memory in use. ENERGY: 120720 700.2355 1867.0564 1921.8700 116.4858 -218444.9583 20120.8350 114.0721 0.0000 29098.1406 -164506.2628 254.1213 -193604.4034 -164415.9205 256.0820 -214.3295 -177.1152 538958.6830 24.5601 24.4459 PRESSURE: 120760 115.492 -38.7822 105.544 -68.8936 -172.585 30.3267 -80.5691 -31.8751 184.286 GPRESSURE: 120760 163.372 -20.9095 168.114 -99.6542 -151.349 -34.4582 -78.8679 58.4201 230.174 PRESSAVG: 120760 36.4081 -132.891 182.126 -163.246 -7.16621 -14.1862 -20.515 -105.129 -49.5605 GPRESSAVG: 120760 42.3526 -138.581 171.622 -164.633 -8.38948 -10.7317 -12.3796 -115.846 -52.7209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120760 CPU: 364.236, 0.00289988/step Wall: 364.236, 0.00289987/step, 0.000354429 hours remaining, 209.320312 MB of memory in use. ENERGY: 120760 615.9202 1871.4275 1898.9284 99.9819 -218748.9541 20419.1826 110.8677 0.0000 29251.5937 -164481.0521 255.4614 -193732.6458 -164394.2412 255.7496 42.3978 80.7322 538180.1890 -6.7728 -6.2526 PRESSURE: 120800 -232.382 -140.072 172.461 -165.563 -357.952 -12.1043 79.6798 18.9296 -290.341 GPRESSURE: 120800 -139.994 -92.9503 183.395 -173.315 -347.769 -78.7089 6.29503 62.4515 -273.393 PRESSAVG: 120800 -13.3203 -36.4014 89.0289 -65.9121 -107.7 64.8555 -49.811 57.0673 60.1903 GPRESSAVG: 120800 -19.1273 -40.1919 91.0384 -55.7491 -102.301 70.2343 -53.5392 52.3318 60.3173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120800 CPU: 364.351, 0.0028866/step Wall: 364.351, 0.0028866/step, 0.000320734 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120800 641.5885 1864.1586 1929.4804 99.5103 -218306.9585 19867.9488 107.6231 0.0000 29316.1684 -164480.4803 256.0254 -193796.6487 -164387.8425 255.9067 -293.5585 -253.7187 538698.9027 -20.2765 -20.3703 PRESSURE: 120840 -106.933 110.503 18.588 86.937 -239.423 -92.5535 16.6857 3.63299 95.5927 GPRESSURE: 120840 -128.97 114.775 80.415 44.7756 -184.14 -138.851 59.4567 0.453799 162.536 PRESSAVG: 120840 6.91456 -73.1646 44.3675 -92.7224 -47.0044 -5.54074 -11.093 51.7059 36.8206 GPRESSAVG: 120840 2.73364 -72.2398 46.8886 -94.2574 -48.2698 -11.6033 -6.1157 54.0317 41.4643 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120840 CPU: 364.467, 0.00290137/step Wall: 364.467, 0.00290137/step, 0.000290137 hours remaining, 209.320312 MB of memory in use. ENERGY: 120840 630.7915 1831.8922 1936.6266 106.4537 -218151.3834 19874.5892 100.1445 0.0000 29239.6778 -164431.2078 255.3574 -193670.8856 -164339.9308 255.7589 -83.5877 -50.1916 538512.1140 -1.0898 -1.3573 PRESSURE: 120880 -119.31 -187.76 -21.1386 -221.115 -273.104 -240.537 -26.8356 -207.099 -3.49701 GPRESSURE: 120880 -66.8492 -165.294 -24.4266 -211.354 -172.002 -231.423 14.2204 -171.727 -42.4304 PRESSAVG: 120880 -43.9891 -35.5093 9.87526 -65.8028 -177.401 -160.631 18.6352 -70.0715 109.682 GPRESSAVG: 120880 -38.1578 -41.8992 1.56001 -66.6248 -179.069 -150.853 20.8387 -68.6602 106.285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120880 CPU: 364.583, 0.00290046/step Wall: 364.583, 0.00290046/step, 0.000257819 hours remaining, 209.320312 MB of memory in use. ENERGY: 120880 644.5329 1871.4448 1919.6793 96.8080 -218323.5121 19972.9855 104.1995 0.0000 29336.9668 -164376.8952 256.2070 -193713.8621 -164291.2773 254.7832 -131.9701 -93.7606 538770.3668 -37.2360 -36.9803 PRESSURE: 120920 -143.016 -71.4508 -35.981 -96.7611 -410.753 11.7211 -50.867 1.72014 152.606 GPRESSURE: 120920 -71.6712 -84.0812 92.9178 -124.467 -380.046 5.69085 -56.7602 -13.7946 155.516 PRESSAVG: 120920 -34.4465 -126.322 1.01578 -159.079 -74.5954 -25.074 -8.10068 -25.5011 78.8556 GPRESSAVG: 120920 -32.4222 -116.893 12.7719 -160.951 -75.5298 -28.4632 -14.1596 -20.3116 76.2718 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120920 CPU: 364.7, 0.00292024/step Wall: 364.7, 0.00292024/step, 0.00022713 hours remaining, 209.320312 MB of memory in use. ENERGY: 120920 615.3088 1838.1716 1929.6209 105.6832 -218122.2924 19875.4037 104.2549 0.0000 29300.1054 -164353.7441 255.8851 -193653.8494 -164271.2624 257.0870 -133.7210 -98.7335 538866.6687 -10.0621 -10.5601 PRESSURE: 120960 -149.458 -107.463 124.954 -102.755 -25.0253 81.8802 108.441 73.9966 77.4823 GPRESSURE: 120960 -89.8607 -129.977 180.859 -78.9931 42.8688 93.684 113.162 80.0254 65.0607 PRESSAVG: 120960 -45.5623 -18.9191 58.2379 -28.3594 -93.8135 -10.9908 36.106 -38.4406 168.817 GPRESSAVG: 120960 -47.7902 -28.8294 43.6744 -19.5229 -91.5861 -8.82631 32.9756 -45.2247 169.349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120960 CPU: 364.817, 0.00292764/step Wall: 364.817, 0.00292764/step, 0.000195176 hours remaining, 209.320312 MB of memory in use. ENERGY: 120960 658.4033 1833.8598 1915.0663 95.8257 -218177.4447 20021.8177 97.2472 0.0000 29244.3469 -164310.8778 255.3982 -193555.2247 -164227.4485 255.7531 -32.3336 6.0229 538761.4972 9.8137 9.9909 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: 121000 -124.888 115.209 -43.1378 95.9022 -326.817 -3.45416 -11.762 49.8361 -230.136 GPRESSURE: 121000 -159.482 163.161 -20.5225 60.2517 -278.047 23.1926 -0.0219719 99.4364 -140.335 PRESSAVG: 121000 -16.0749 -4.82324 110.076 -12.9699 -12.206 -102.971 115.18 -79.1726 -23.0606 GPRESSAVG: 121000 -17.9704 7.36241 117.686 -17.3747 -16.3292 -110.759 118.653 -72.6243 -18.0849 TIMING: 121000 CPU: 365.1, 0.00707724/step Wall: 365.1, 0.00707723/step, 0.00039318 hours remaining, 209.320312 MB of memory in use. ENERGY: 121000 684.3805 1852.8305 1947.6012 107.5059 -218161.7879 19863.6213 104.2556 0.0000 29298.5408 -164303.0520 255.8714 -193601.5928 -164211.3910 256.1370 -227.2804 -192.6215 539786.6573 -17.1138 -17.4615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 PRESSURE: 121040 -43.3015 -31.3979 -354.562 1.67053 -371.015 35.1479 -223.794 101.721 -95.3548 GPRESSURE: 121040 -13.4607 -36.7571 -306.317 -45.0925 -325.397 69.0054 -181.975 51.6785 -62.5311 PRESSAVG: 121040 39.3252 -26.3978 -42.3484 -13.9597 -72.335 -25.2991 40.2127 44.337 11.3382 GPRESSAVG: 121040 44.0954 -34.2472 -52.7467 -7.91142 -73.5746 -11.1737 52.1834 39.5434 6.79173 TIMING: 121040 CPU: 365.282, 0.00455595/step Wall: 365.282, 0.00455596/step, 0.000202487 hours remaining, 209.320312 MB of memory in use. ENERGY: 121040 663.6349 1888.2506 1941.0066 101.8759 -218207.5906 19885.1789 105.0091 0.0000 29426.6889 -164195.9457 256.9906 -193622.6346 -164104.7059 256.5300 -169.8904 -133.7962 540097.0289 -7.2239 -7.5625 PRESSURE: 121080 97.4021 -136.116 -181.639 -74.019 -28.2777 -92.7251 -30.8983 1.38116 -317.777 GPRESSURE: 121080 133.127 -168.295 -175.656 -34.9031 -57.9542 -48.663 -96.3594 50.9883 -218.599 PRESSAVG: 121080 130.989 -76.4839 -68.5104 -33.6225 -70.2856 -0.636941 83.8087 87.5709 -156.825 GPRESSAVG: 121080 122.42 -65.519 -65.5821 -42.0896 -65.4299 -2.66051 71.9099 83.2638 -153.347 TIMING: 121080 CPU: 365.398, 0.00289489/step Wall: 365.398, 0.00289489/step, 9.64964e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 121080 687.9147 1824.2170 1925.4358 96.5097 -218421.3916 20288.9218 95.8224 0.0000 29274.1134 -164228.4567 255.6581 -193502.5701 -164140.4579 256.8298 -82.8842 -47.8085 540201.2469 -32.0406 -32.1188 PRESSURE: 121120 -108.323 30.7725 18.3422 64.8538 -69.3342 -51.7754 67.6438 -34.991 -164.52 GPRESSURE: 121120 -10.3808 -4.98022 113.046 135.91 -69.5135 -46.7106 42.0203 -61.0235 -150.176 PRESSAVG: 121120 87.1788 -29.7484 -68.5618 12.1561 -62.2868 56.8627 34.5275 120.145 -11.3811 GPRESSAVG: 121120 87.1186 -35.8149 -55.9582 17.9155 -56.3596 49.4116 30.5646 124.986 -16.7412 TIMING: 121120 CPU: 365.515, 0.00292443/step Wall: 365.515, 0.00292443/step, 6.49874e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 121120 675.9827 1845.6526 1908.6889 93.9377 -218403.4665 20303.6714 99.2337 0.0000 29339.8170 -164136.4826 256.2319 -193476.2996 -164050.3195 256.6824 -114.0592 -76.6900 540341.2995 4.5036 4.6726 PRESSURE: 121160 197.288 26.3448 176.768 14.2384 -216.057 -82.0101 121.846 -137.345 -85.6414 GPRESSURE: 121160 226.42 81.0449 217.677 59.5983 -194.047 -134.747 57.172 -106.682 -27.0744 PRESSAVG: 121160 65.9804 -5.90725 147.645 11.9676 -71.1708 38.7853 132.081 38.9966 -88.1006 GPRESSAVG: 121160 67.6449 0.596092 147.642 6.96135 -75.3918 39.966 129.632 31.7112 -85.6269 TIMING: 121160 CPU: 365.634, 0.00296402/step Wall: 365.634, 0.00296402/step, 3.29335e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 121160 639.3536 1864.4518 1933.9662 99.4584 -218194.6152 20121.8591 102.7243 0.0000 29364.6298 -164068.1720 256.4486 -193432.8018 -163987.1226 256.1653 -34.8035 1.7663 540656.3152 -31.0970 -31.1246 PRESSURE: 121200 -192.575 -59.6519 -6.41433 -156.049 -107.906 45.1491 -54.495 -123.483 -33.1519 GPRESSURE: 121200 -162.498 -83.0673 4.54443 -174.717 -60.9709 130.503 8.65963 -233.518 3.78191 PRESSAVG: 121200 -27.6952 -2.78613 102.273 -62.1604 -108.872 -54.1 47.3926 -169.445 166.385 GPRESSAVG: 121200 -25.1315 -8.86981 98.8417 -64.3605 -113.264 -56.4117 48.5316 -165.692 168.538 TIMING: 121200 CPU: 365.751, 0.0029335/step Wall: 365.751, 0.0029335/step, 0 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121200 655.9259 1887.1467 1940.2308 95.6532 -218443.8558 20331.0272 107.0760 0.0000 29356.7202 -164070.0759 256.3795 -193426.7961 -163989.3392 257.4893 -111.2112 -73.2289 540970.7659 9.9392 10.0476 TCL: Setting parameter langevintemp to 261 TCL: Setting parameter langevinpistontemp to 261 TCL: Running for 600 steps PRESSURE: 121200 -194.517 -58.8637 -5.57355 -155.261 -108.721 44.7091 -53.6545 -123.923 -36.1986 GPRESSURE: 121200 -162.836 -83.4159 4.61699 -175.066 -61.1823 130.585 8.73187 -233.436 3.4282 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 655.9259 1887.1467 1940.2308 95.6532 -218443.8557 20331.0271 107.0760 0.0000 29355.8396 -164070.9564 256.3718 -193426.7961 -163986.8119 256.3718 -113.1455 -73.5301 540970.7659 -113.1455 -73.5301 PRESSURE: 121240 -358.361 55.8647 63.5162 -73.449 2.9701 -115.724 21.668 -276.307 200.981 GPRESSURE: 121240 -278.385 18.2497 7.13244 -91.1575 48.0935 -116.775 5.63225 -256.622 182.915 PRESSAVG: 121240 -142.434 4.91879 79.9564 -113.726 81.1568 8.02583 40.6069 -170.49 111.584 GPRESSAVG: 121240 -140.954 -2.43228 80.3907 -108.135 80.9225 15.4648 38.2594 -179.907 111.665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121240 CPU: 365.874, 0.00290435/step Wall: 365.874, 0.00290435/step, 0.000451788 hours remaining, 209.320312 MB of memory in use. ENERGY: 121240 647.8978 1910.9096 1938.8645 102.5574 -218109.2667 20119.2513 107.6165 0.0000 29294.5598 -163987.6098 255.8367 -193282.1696 -163904.5810 257.1009 -51.4701 -15.7922 541095.0464 16.7689 17.2112 PRESSURE: 121280 -348.021 110.161 -178.763 17.8512 -186.426 179.903 -255.885 123.298 94.3438 GPRESSURE: 121280 -285.642 135.664 -243.029 49.8289 -150.409 138.944 -235.602 90.4288 100.184 PRESSAVG: 121280 -16.6789 104.87 89.5619 -6.44242 -30.8547 -34.9595 41.4522 -139.475 157.397 GPRESSAVG: 121280 -16.5833 110.476 87.6952 -8.85358 -30.0545 -48.2421 47.3718 -128.728 154.91 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121280 CPU: 365.991, 0.00293515/step Wall: 365.991, 0.00293515/step, 0.000423966 hours remaining, 209.320312 MB of memory in use. ENERGY: 121280 681.7123 1914.5939 1941.4508 107.3962 -218105.8068 19935.5314 103.4709 0.0000 29453.4057 -163968.2457 257.2239 -193421.6514 -163883.7923 256.9418 -146.7010 -111.9556 540152.4139 36.6211 36.0906 PRESSURE: 121320 23.929 3.03252 116.232 -12.4875 -217.119 -86.7428 54.9327 15.0028 -67.8867 GPRESSURE: 121320 75.979 6.26776 57.22 11.4098 -161.297 -158.246 135.61 19.7135 -62.2283 PRESSAVG: 121320 25.7518 102.78 34.677 45.1067 -111.887 -3.62295 -39.1784 12.8434 81.3274 GPRESSAVG: 121320 24.4475 101.883 33.718 44.196 -110.445 -1.4175 -40.1497 24.0215 81.9383 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121320 CPU: 366.109, 0.00293409/step Wall: 366.109, 0.00293409/step, 0.000391212 hours remaining, 209.320312 MB of memory in use. ENERGY: 121320 655.3129 1883.4101 1911.6050 93.9813 -217860.1916 20021.7772 97.4081 0.0000 29200.0710 -163996.6260 255.0115 -193196.6970 -163915.0097 256.8460 -87.0255 -49.1822 540155.1691 -1.6027 -1.3532 PRESSURE: 121360 122.792 9.72336 24.0424 106.046 34.7579 -241.249 -56.3014 -135.101 -67.8155 GPRESSURE: 121360 128.353 -18.8163 10.0531 48.087 79.025 -256.594 -124.482 -152.56 -13.9601 PRESSAVG: 121360 65.5233 -85.6832 72.52 -42.2197 -3.73443 -191.437 6.29033 -79.6008 9.72309 GPRESSAVG: 121360 64.5958 -84.4323 74.8784 -44.669 -3.54516 -189.323 3.65278 -83.133 10.0358 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121360 CPU: 366.225, 0.00292091/step Wall: 366.225, 0.00292091/step, 0.000357 hours remaining, 209.320312 MB of memory in use. ENERGY: 121360 649.7083 1894.5133 1921.0499 104.2675 -218169.9144 20087.9157 103.6649 0.0000 29461.2114 -163947.5834 257.2921 -193408.7948 -163869.0013 256.5662 29.9115 64.4727 540116.1019 23.8373 23.6955 PRESSURE: 121400 -55.1926 -162.739 -123.466 -3.37976 -55.9283 -197.235 -198.92 -142.767 -5.49973 GPRESSURE: 121400 -24.9037 -72.8966 -167.71 -59.6055 -12.8966 -136.793 -156.883 -114.743 18.6015 PRESSAVG: 121400 -63.2994 -90.8131 147.994 42.1218 -21.8075 -92.9084 64.5829 -13.4088 -16.9213 GPRESSAVG: 121400 -69.8678 -81.1594 146.719 37.8031 -18.6965 -97.3715 61.5932 -23.4902 -13.0141 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121400 CPU: 366.342, 0.00291562/step Wall: 366.342, 0.00291562/step, 0.000323958 hours remaining, 209.320312 MB of memory in use. ENERGY: 121400 661.6086 1859.6507 1924.7770 101.6522 -218029.1607 20103.3832 102.5661 0.0000 29329.6347 -163945.8883 256.1430 -193275.5230 -163857.3502 257.1728 -38.8735 -6.3996 539859.1744 -34.0094 -33.8594 PRESSURE: 121440 116.437 -251.56 179.442 -97.8478 -8.99702 -98.4411 77.6145 -57.7535 338.079 GPRESSURE: 121440 195.096 -334.391 190.834 -48.7158 -19.3917 -111.131 4.50295 -154.501 366.641 PRESSAVG: 121440 53.2561 -146.887 128.777 11.7634 -146.67 -160.219 49.2475 -111.514 177.553 GPRESSAVG: 121440 66.3384 -155.619 123.407 26.2819 -148.941 -161.013 56.2206 -110.269 166.51 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121440 CPU: 366.459, 0.0029313/step Wall: 366.459, 0.0029313/step, 0.00029313 hours remaining, 209.320312 MB of memory in use. ENERGY: 121440 641.3679 1853.9829 1943.3319 98.5959 -218534.2498 20312.0947 110.1948 0.0000 29645.7854 -163928.8964 258.9040 -193574.6817 -163840.8597 257.2441 148.5063 180.7816 538948.2634 28.0463 27.9692 PRESSURE: 121480 -211.155 -100.215 335.39 -12.8448 -274.981 -242.221 210.942 -214.855 -315.381 GPRESSURE: 121480 -196.63 -120.435 345.018 67.7375 -248.256 -209.326 169.842 -197.326 -254.754 PRESSAVG: 121480 35.0917 -113.648 244.609 14.0966 5.42949 -98.2177 128.868 -68.764 30.1824 GPRESSAVG: 121480 33.1954 -115.298 241.847 12.8047 1.47047 -100.595 130.691 -66.8692 35.5671 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121480 CPU: 366.576, 0.00292403/step Wall: 366.576, 0.00292403/step, 0.000259914 hours remaining, 209.320312 MB of memory in use. ENERGY: 121480 665.7754 1918.4444 1949.8754 99.4957 -218248.0398 20092.9868 109.2239 0.0000 29486.8221 -163925.4161 257.5158 -193412.2382 -163834.9922 257.1888 -267.1723 -233.2134 539984.4728 23.5679 23.4110 PRESSURE: 121520 -207.2 133.944 76.5467 142.164 -261.962 -21.361 -35.4828 86.1227 152.606 GPRESSURE: 121520 -113.427 269.857 -47.567 116.462 -244.931 38.6127 2.15553 30.5511 136.584 PRESSAVG: 121520 -62.5281 -3.17509 208.266 41.3849 -71.1639 -171.465 80.2828 -98.2469 159.811 GPRESSAVG: 121520 -64.6827 -6.94862 202.418 46.6328 -68.8356 -165.183 87.6609 -99.5244 159.284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121520 CPU: 366.694, 0.00293526/step Wall: 366.694, 0.00293526/step, 0.000228298 hours remaining, 209.320312 MB of memory in use. ENERGY: 121520 689.0958 1831.5707 1941.5081 113.3734 -218100.5284 20025.2516 105.1187 0.0000 29526.9159 -163867.6941 257.8659 -193394.6100 -163778.7185 258.0560 -105.5189 -73.9249 540056.0506 8.7063 8.5887 PRESSURE: 121560 -369.566 -0.70344 170.603 -20.7434 -257.732 156.24 76.4387 170.715 -142.024 GPRESSURE: 121560 -348.648 15.5844 222.388 -4.38305 -176.9 51.1369 116.282 132.403 -135.651 PRESSAVG: 121560 -32.8652 7.30879 77.0475 -6.03804 -38.6554 100.94 -27.0203 164.146 137.469 GPRESSAVG: 121560 -34.4986 15.8065 91.4085 -17.6347 -37.9301 103.013 -34.7075 163.147 138.901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121560 CPU: 366.813, 0.00297254/step Wall: 366.813, 0.00297254/step, 0.000198169 hours remaining, 209.320312 MB of memory in use. ENERGY: 121560 671.4193 1863.3134 1928.4297 106.0049 -217959.2776 19826.8996 107.2541 0.0000 29646.6166 -163809.3399 258.9113 -193455.9565 -163722.9987 257.5799 -256.4408 -220.3996 541004.0451 21.9827 22.1575 PRESSURE: 121600 -24.401 38.8987 -84.4671 21.1999 -245.561 -85.5708 -147.015 -84.7119 -382.846 GPRESSURE: 121600 -9.16027 80.4732 -98.5281 47.1096 -234.696 -111.998 -128.927 -65.6944 -299.965 PRESSAVG: 121600 -9.26066 -22.1505 116.763 -45.0234 -43.4003 29.7722 37.6707 39.2734 -143.156 GPRESSAVG: 121600 -6.53577 -26.4398 111.181 -42.3081 -45.829 22.2978 44.5492 53.4184 -142.785 TIMING: 121600 CPU: 366.93, 0.00293688/step Wall: 366.93, 0.00293688/step, 0.00016316 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121600 693.7728 1859.4766 1939.9520 100.1599 -218160.8464 20004.8678 104.4826 0.0000 29579.8124 -163878.3223 258.3279 -193458.1347 -163798.3213 257.7656 -217.6028 -181.2736 541138.8097 -65.2722 -65.0498 PRESSURE: 121640 -194.704 198.227 -50.9305 171.505 1.52442 66.7098 -113.633 40.4029 -229.28 GPRESSURE: 121640 -145.183 165.524 -83.8775 108.153 41.1057 64.2343 -142.485 62.0868 -214.27 PRESSAVG: 121640 -22.339 75.1516 88.0266 54.08 21.02 73.9492 29.6282 58.499 78.0007 GPRESSAVG: 121640 -26.2443 70.3299 87.7799 55.0355 28.3414 81.9601 29.4981 36.3196 74.2463 TIMING: 121640 CPU: 367.047, 0.00293288/step Wall: 367.047, 0.00293288/step, 0.00013035 hours remaining, 209.320312 MB of memory in use. ENERGY: 121640 714.7601 1863.6077 1939.8906 104.3060 -218123.2705 20051.5603 104.1565 0.0000 29553.5725 -163791.4168 258.0987 -193344.9894 -163705.1047 258.3126 -140.8200 -106.1157 541023.2185 25.5605 25.4478 PRESSURE: 121680 65.5338 11.6072 216.204 21.2225 -21.3032 13.2751 173.696 -85.3925 -269.331 GPRESSURE: 121680 86.0855 -44.1509 187.555 74.0618 -7.16498 45.022 187.567 -130.512 -204.081 PRESSAVG: 121680 44.3795 -16.1892 68.7009 -28.1908 79.6561 47.4129 17.9814 -16.4496 -166.434 GPRESSAVG: 121680 43.701 -12.5677 70.642 -33.9884 74.2393 43.3505 15.2829 -3.3275 -161.965 TIMING: 121680 CPU: 367.164, 0.00291724/step Wall: 367.164, 0.00291724/step, 9.72413e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 121680 651.1758 1876.3103 1928.2387 107.0769 -218195.3402 20165.6021 101.9554 0.0000 29593.8823 -163771.0988 258.4507 -193364.9811 -163685.1197 257.4095 -75.0335 -41.7202 541538.2244 -14.1329 -14.6750 PRESSURE: 121720 -277.463 -169.548 232.803 -112.51 -216.136 -88.0158 127.125 -123.128 -229.842 GPRESSURE: 121720 -247.67 -141.196 225.25 -153.315 -175.786 -26.3657 188.423 -124.342 -183.709 PRESSAVG: 121720 -113.11 -146.729 54.5147 -113.706 141.666 9.09021 -21.4589 -67.737 -68.268 GPRESSAVG: 121720 -111.411 -138.769 63.7104 -116.048 138.317 10.215 -31.4339 -72.955 -67.621 TIMING: 121720 CPU: 367.281, 0.00292251/step Wall: 367.281, 0.00292251/step, 6.49448e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 121720 673.5556 1866.3116 1932.5189 98.1559 -217943.6936 20027.4540 111.6492 0.0000 29503.9317 -163730.1168 257.6652 -193234.0485 -163647.6358 257.3259 -241.1471 -202.3880 541490.8134 -13.2374 -13.5716 PRESSURE: 121760 -96.2684 -108.123 -23.4039 -68.0493 234.397 -57.4337 -85.341 78.5606 66.3316 GPRESSURE: 121760 -65.2726 -44.0964 -53.5686 -49.0103 275.622 -22.4028 -61.071 78.8038 100.569 PRESSAVG: 121760 -111.869 -115.735 112.818 -69.8101 67.2614 -107.409 24.1129 -59.0682 -27.0457 GPRESSAVG: 121760 -114.571 -124.625 104.558 -61.3975 71.1162 -100.094 37.3001 -59.8571 -29.5992 TIMING: 121760 CPU: 367.399, 0.00294005/step Wall: 367.399, 0.00294005/step, 3.26672e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 121760 683.5190 1885.7808 1936.0295 108.5573 -218431.7147 20409.5056 106.5538 0.0000 29589.0086 -163712.7602 258.4082 -193301.7688 -163629.8005 258.4416 68.1533 103.6396 540260.4829 -23.8843 -24.3515 PRESSURE: 121800 8.55127 130.462 -22.2707 111.285 93.4904 -144.569 -35.857 -14.2442 -480.295 GPRESSURE: 121800 75.7929 82.4319 -71.3144 128.977 119.773 -113.539 48.4234 -67.9018 -461.637 PRESSAVG: 121800 6.07874 13.7653 37.7665 26.5085 82.9531 -100.849 5.57647 31.9547 60.7083 GPRESSAVG: 121800 8.28301 12.9289 35.8854 25.199 79.8466 -111.18 -0.947803 30.0533 60.4524 TIMING: 121800 CPU: 367.517, 0.00295432/step Wall: 367.517, 0.00295432/step, 0 hours remaining, 209.320312 MB of memory in use. ENERGY: 121800 659.0158 1822.0217 1937.5482 107.2526 -217978.0160 20215.3668 99.4149 0.0000 29478.5202 -163658.8759 257.4432 -193137.3961 -163575.4320 258.2770 -126.0845 -88.6907 541187.4907 49.9134 49.5273 TCL: Setting parameter langevintemp to 262 TCL: Setting parameter langevinpistontemp to 262 TCL: Running for 600 steps PRESSURE: 121800 7.80928 131.351 -21.8663 112.174 91.8304 -146.857 -35.4525 -16.5326 -478.302 GPRESSURE: 121800 75.8029 82.8598 -70.934 129.405 119.703 -113.791 48.8039 -68.1546 -462.544 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 121800 659.0158 1822.0217 1937.5482 107.2526 -217978.0158 20215.3667 99.4149 0.0000 29477.6278 -163659.7681 257.4355 -193137.3960 -163572.6565 257.4355 -126.2209 -89.0125 541187.4907 -126.2209 -89.0125 PRESSURE: 121840 -237.953 84.7711 76.5091 73.4172 -369.525 -158.361 83.9727 37.0502 -335.534 GPRESSURE: 121840 -153.687 57.1268 39.9483 25.5421 -377.518 -216.483 120.727 97.6298 -320.322 PRESSAVG: 121840 71.7001 6.53645 -3.34365 -15.8754 68.8884 28.9063 -13.7322 196.104 -151.406 GPRESSAVG: 121840 72.9248 11.3647 -6.42607 -19.9999 70.2055 38.2134 -11.2516 194.042 -154.25 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121840 CPU: 367.641, 0.00293164/step Wall: 367.641, 0.00293164/step, 0.000456032 hours remaining, 209.320312 MB of memory in use. ENERGY: 121840 708.1798 1840.2732 1925.0720 99.0326 -217754.8955 19902.2277 109.5793 0.0000 29511.8356 -163658.6953 257.7342 -193170.5309 -163576.6232 257.7826 -314.3372 -283.8421 541320.5947 -3.6058 -3.7066 PRESSURE: 121880 408.252 -50.6774 -59.02 -32.1312 341.194 -193.04 -59.5459 -21.1967 88.9046 GPRESSURE: 121880 472.733 -110.429 -24.7993 39.906 364.26 -169.157 -78.2304 -58.3076 97.7567 PRESSAVG: 121880 32.9924 10.712 58.3381 10.9932 54.3107 -105.823 67.3657 71.3366 -42.4118 GPRESSAVG: 121880 33.9914 11.2648 61.9727 8.39974 53.9716 -107.121 61.7794 76.2556 -43.034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121880 CPU: 367.76, 0.00297426/step Wall: 367.76, 0.00297426/step, 0.000429615 hours remaining, 209.320312 MB of memory in use. ENERGY: 121880 658.3517 1927.1108 1948.2265 101.2734 -218336.7823 20485.9046 117.3037 0.0000 29435.5884 -163663.0233 257.0683 -193098.6117 -163580.2920 258.2847 279.4500 311.5831 539336.5665 14.9638 14.9763 PRESSURE: 121920 -142.347 100.921 -78.0897 149.116 -115.77 -121.774 -38.7738 78.3772 -95.7006 GPRESSURE: 121920 -106.326 70.8415 -149.172 166.961 -144.032 -98.4164 -34.6316 22.6308 -20.1979 PRESSAVG: 121920 12.3454 36.6319 -21.6007 75.9745 105.317 -68.9829 11.3143 112.697 -76.3006 GPRESSAVG: 121920 8.52358 34.0776 -27.1067 80.7276 104.614 -71.5037 14.0591 108.501 -72.4261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121920 CPU: 367.879, 0.00298116/step Wall: 367.879, 0.00298116/step, 0.000397488 hours remaining, 209.320312 MB of memory in use. ENERGY: 121920 624.4223 1914.7222 1936.5583 109.9341 -217803.6324 19912.7904 104.6845 0.0000 29576.7383 -163623.7822 258.3010 -193200.5205 -163542.1768 258.4622 -117.9392 -90.1853 540339.3173 13.7873 13.5704 PRESSURE: 121960 154.862 83.2099 72.5107 106.653 -84.3875 -116.875 54.905 19.3252 -56.9015 GPRESSURE: 121960 172.057 64.5906 36.5109 104.422 -58.5757 -114.814 100.581 -13.9269 9.01461 PRESSAVG: 121960 179.849 76.1524 110.676 114.397 -36.0548 -44.2164 108.401 116.597 -142.526 GPRESSAVG: 121960 182.96 85.0117 115.669 107.813 -35.142 -43.7199 102.589 120.641 -146.59 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121960 CPU: 367.997, 0.00294599/step Wall: 367.997, 0.00294599/step, 0.000360066 hours remaining, 209.320312 MB of memory in use. ENERGY: 121960 640.2283 1897.6115 1960.0305 108.3864 -218205.9828 20256.2563 115.8997 0.0000 29625.2290 -163602.3410 258.7245 -193227.5700 -163512.8408 257.3412 4.5244 40.8319 540414.6461 0.4230 0.4095 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: 122000 -63.1397 35.7772 -112.517 53.4938 -205.121 10.2448 -168.563 130.824 -187.29 GPRESSURE: 122000 -31.7373 6.483 -103.325 13.3196 -162.585 55.0847 -197.178 55.4842 -161.36 PRESSAVG: 122000 23.8699 22.7943 -30.7295 35.0209 -93.3462 -83.865 -61.5078 58.8979 -2.29225 GPRESSAVG: 122000 24.5192 9.83254 -19.0888 41.681 -93.4002 -83.0142 -58.4913 55.2755 -3.36648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122000 CPU: 368.153, 0.00391264/step Wall: 368.153, 0.00391264/step, 0.000434738 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122000 682.8922 1900.9433 1930.4290 100.5860 -217755.7587 19840.5270 111.5213 0.0000 29561.0005 -163627.8596 258.1636 -193188.8600 -163541.2941 258.4394 -151.8504 -118.5610 540554.0952 -23.9228 -24.0825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 PRESSURE: 122040 -108.43 -0.0195717 46.4498 -12.1309 -70.1291 29.2649 -34.6902 80.9768 -33.6492 GPRESSURE: 122040 -79.8699 17.1174 127.081 47.4784 -7.0346 40.999 -60.0384 66.3174 -34.5217 PRESSAVG: 122040 -27.5908 -10.5008 78.8477 6.56731 -82.2812 35.0199 2.93516 115.119 -35.7847 GPRESSAVG: 122040 -28.7452 6.03081 68.284 9.06756 -82.3245 36.1272 8.28983 118.867 -34.1496 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122040 CPU: 368.272, 0.00297485/step Wall: 368.272, 0.00297485/step, 0.000297485 hours remaining, 209.320312 MB of memory in use. ENERGY: 122040 667.2349 1884.9902 1931.9511 100.2713 -217893.8708 20080.0827 107.7770 0.0000 29507.7602 -163613.8034 257.6986 -193121.5636 -163526.3808 257.9583 -70.7362 -40.4754 540801.6409 -48.5522 -48.4064 PRESSURE: 122080 -50.9418 26.3755 36.4967 0.104505 -58.7133 27.2213 -34.3824 34.7895 -24.3644 GPRESSURE: 122080 -56.9762 -23.7918 75.3486 119.859 -3.15217 75.1356 -0.200945 24.9865 17.5082 PRESSAVG: 122080 7.03835 60.5177 63.2935 32.268 11.7134 -110.235 -22.6697 -78.024 75.3528 GPRESSAVG: 122080 -0.0271967 52.6723 62.2114 38.1713 14.9042 -109.585 -31.6419 -72.8948 79.7552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122080 CPU: 368.392, 0.0029825/step Wall: 368.392, 0.0029825/step, 0.000265111 hours remaining, 209.320312 MB of memory in use. ENERGY: 122080 671.3358 1851.5272 1932.6335 107.2835 -217465.9248 19849.0615 105.4892 0.0000 29437.2565 -163511.3375 257.0829 -192948.5940 -163426.2500 256.9553 -44.6732 -14.2067 541156.3876 31.3682 31.5441 PRESSURE: 122120 -306.248 0.934496 -35.3084 -23.416 73.8642 101.09 -141.426 6.28657 -163.776 GPRESSURE: 122120 -215.383 60.0408 49.6505 -14.7633 69.3359 86.2825 -101.194 33.0183 -136.065 PRESSAVG: 122120 -62.0992 -42.6272 49.7375 -76.4498 176.446 25.2557 -32.9172 -30.9365 -6.51756 GPRESSAVG: 122120 -58.5248 -44.6778 48.6006 -79.6425 174.341 15.1403 -29.8301 -39.4946 -8.31032 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122120 CPU: 368.51, 0.00296754/step Wall: 368.51, 0.00296755/step, 0.000230809 hours remaining, 209.320312 MB of memory in use. ENERGY: 122120 668.0513 1850.0194 1943.1251 96.0045 -217786.3205 20022.4266 104.6414 0.0000 29693.3973 -163408.6551 259.3198 -193102.0524 -163319.8651 257.6126 -132.0534 -94.0372 541463.4699 35.9431 35.8354 PRESSURE: 122160 -49.0429 45.2577 108.794 61.4426 -98.2359 47.5929 19.8608 -58.4821 33.3782 GPRESSURE: 122160 -29.5964 22.1743 143.118 144.333 -50.2431 65.1793 -12.126 -58.9016 69.3514 PRESSAVG: 122160 -56.1309 -9.40428 35.2741 -7.01778 25.9371 110.766 -66.7364 18.8136 85.4011 GPRESSAVG: 122160 -56.7211 -7.34902 38.4403 -10.7579 26.6623 111.108 -60.4717 23.1921 85.7024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122160 CPU: 368.629, 0.00295675/step Wall: 368.629, 0.00295675/step, 0.000197117 hours remaining, 209.320312 MB of memory in use. ENERGY: 122160 641.6824 1943.3609 1937.7715 108.1417 -217829.2882 20102.2987 113.3827 0.0000 29556.7962 -163425.8542 258.1269 -192982.6504 -163339.8123 257.9844 -37.9669 -3.4960 540330.8953 18.4024 18.5479 PRESSURE: 122200 -55.4414 -137.804 -191.412 -101.572 85.4167 -150.496 -218.24 -207.928 144.163 GPRESSURE: 122200 -12.0555 -127.994 -184.599 -145.437 115.268 -162.961 -138.211 -249.519 165.535 PRESSAVG: 122200 -61.8871 45.8452 21.6153 67.9717 -54.2837 -36.8477 -30.2815 -116.529 -8.00672 GPRESSAVG: 122200 -58.8745 42.7256 21.9928 66.2715 -57.895 -30.7365 -34.5089 -122.679 -8.29803 TIMING: 122200 CPU: 368.747, 0.002965/step Wall: 368.747, 0.002965/step, 0.000164722 hours remaining, 209.320312 MB of memory in use. ENERGY: 122200 671.1103 1859.4791 1937.3512 109.1269 -217837.9525 20239.9258 108.9371 0.0000 29517.1557 -163394.8666 257.7807 -192912.0222 -163308.2187 257.9346 58.0462 89.5825 540175.0327 -41.3925 -41.6892 PRESSURE: 122240 -30.4677 -66.9574 -1.94259 -14.3053 -75.1203 105.908 -2.08422 112.709 66.2938 GPRESSURE: 122240 -1.49752 -91.2003 17.6187 15.2281 -19.6593 87.3693 -24.8117 141.629 88.6337 PRESSAVG: 122240 42.7475 -123.283 -17.1386 -75.9086 -23.8071 -0.538138 -29.8057 -20.8335 67.2685 GPRESSAVG: 122240 45.1514 -125.096 -21.8235 -76.7549 -24.1572 2.51499 -25.9279 -16.2198 65.8087 TIMING: 122240 CPU: 368.865, 0.00294358/step Wall: 368.865, 0.00294358/step, 0.000130826 hours remaining, 209.320312 MB of memory in use. ENERGY: 122240 670.5829 1856.1970 1931.3622 122.7050 -217971.4769 20171.4185 102.1550 0.0000 29782.5185 -163334.5379 260.0981 -193117.0563 -163240.5201 258.6511 -13.0981 22.4923 540020.9376 28.7363 28.9343 PRESSURE: 122280 -146.055 -145.325 -101.171 -63.7315 -22.0707 157.287 -93.9548 197.458 -183.461 GPRESSURE: 122280 -115.28 -205.7 -104.439 34.9303 64.9406 35.546 -87.4694 227.013 -194.186 PRESSAVG: 122280 -91.979 -95.0908 -135.613 -21.1118 7.55591 109.1 -134.465 136.325 -100.107 GPRESSAVG: 122280 -93.4792 -90.3216 -126.809 -16.8618 8.11289 103.267 -141.633 139.805 -99.5932 TIMING: 122280 CPU: 368.982, 0.00293611/step Wall: 368.982, 0.00293611/step, 9.78702e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 122280 714.3763 1866.6940 1905.6594 98.9476 -217629.6367 20124.7006 111.5796 0.0000 29585.3811 -163222.2982 258.3765 -192807.6793 -163131.2198 258.8993 -117.1955 -81.5084 540232.9815 -61.5100 -61.6532 PRESSURE: 122320 -91.877 -70.0254 56.1091 15.8438 5.86404 11.9168 127.841 -14.2703 113.728 GPRESSURE: 122320 -62.1466 -101.979 -13.6442 113.715 58.5646 -18.8796 176.74 56.9897 126.463 PRESSAVG: 122320 20.7975 -184.598 -46.4781 -105.371 29.3317 -24.3379 2.05171 -5.5556 32.8112 GPRESSAVG: 122320 18.9806 -185.379 -54.5769 -102.259 31.7284 -26.0187 15.9524 -8.93895 31.6206 TIMING: 122320 CPU: 369.101, 0.0029599/step Wall: 369.101, 0.0029599/step, 6.57755e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 122320 658.1443 1892.1953 1929.0870 113.3534 -217493.8558 20023.4695 99.6750 0.0000 29520.5729 -163257.3582 257.8105 -192777.9311 -163173.3251 259.0400 9.2385 40.9604 539620.3490 27.6468 27.4432 PRESSURE: 122360 84.5633 -135.792 26.2476 -99.4982 -210.493 -43.8494 12.0408 -28.487 -131.647 GPRESSURE: 122360 75.5589 -154.363 16.686 -71.3677 -186.457 -85.0929 94.6101 78.0422 -40.3435 PRESSAVG: 122360 119.005 -63.0314 -67.6158 -0.634637 -164.86 139.094 -32.4863 124.037 17.2598 GPRESSAVG: 122360 119.583 -56.4321 -66.4957 -2.07252 -164.99 143.862 -35.5751 127.94 16.9382 TIMING: 122360 CPU: 369.219, 0.00294741/step Wall: 369.219, 0.00294741/step, 3.2749e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 122360 695.0628 1897.8659 1927.9743 94.9959 -217373.6272 19928.3728 97.5338 0.0000 29554.8976 -163176.9241 258.1103 -192731.8217 -163082.1593 258.1111 -85.8590 -50.4139 539716.8225 -9.5319 -9.4897 PRESSURE: 122400 -427.954 220.814 -146.013 189.973 7.34816 -64.4412 -172.137 -58.0299 -53.6184 GPRESSURE: 122400 -365.744 244.988 -59.0414 200.669 33.0763 -48.2193 -196.737 -76.6045 -48.0044 PRESSAVG: 122400 -84.4364 -6.11625 107.277 -9.30276 -50.1005 -82.351 71.417 -68.6886 102.223 GPRESSAVG: 122400 -80.5883 -10.9863 120.208 -17.3376 -57.9335 -82.5888 60.5488 -65.3102 105.262 TIMING: 122400 CPU: 369.335, 0.00291953/step Wall: 369.335, 0.00291953/step, 0 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122400 668.0163 1905.9243 1930.5329 96.4117 -217157.7400 19689.1588 104.1832 0.0000 29638.8155 -163124.6973 258.8431 -192763.5128 -163039.0707 258.8704 -158.0748 -126.8906 540672.9032 -10.7714 -11.0866 TCL: Setting parameter langevintemp to 263 TCL: Setting parameter langevinpistontemp to 263 TCL: Running for 600 steps PRESSURE: 122400 -428.564 219.11 -145.734 188.269 6.06546 -65.2118 -171.858 -58.8006 -58.9498 GPRESSURE: 122400 -365.04 245.141 -59.1269 200.822 32.8708 -48.0913 -196.822 -76.4767 -47.8144 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 668.0163 1905.9243 1930.5329 96.4117 -217157.7405 19689.1588 104.1832 0.0000 29637.9337 -163125.5796 258.8354 -192763.5133 -163042.9975 258.8354 -160.4826 -126.6612 540672.9032 -160.4826 -126.6612 PRESSURE: 122440 -113.198 112.147 -32.1867 75.5371 -41.8886 50.1972 -68.5349 80.8899 -12.658 GPRESSURE: 122440 -76.5081 166.395 -1.52295 17.7226 3.49517 26.1293 -81.6751 83.3442 7.20584 PRESSAVG: 122440 29.0477 87.2434 -19.5356 50.6962 -49.1618 14.6873 -36.1255 20.7409 -38.9291 GPRESSAVG: 122440 27.5276 80.0839 -34.0662 57.0737 -40.5744 13.0578 -28.7451 11.9217 -46.1176 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122440 CPU: 369.46, 0.00294043/step Wall: 369.46, 0.00294043/step, 0.000457401 hours remaining, 209.320312 MB of memory in use. ENERGY: 122440 683.1206 1919.5820 1925.4553 120.5077 -217352.5669 20005.0533 107.7565 0.0000 29459.9434 -163131.1481 257.2810 -192591.0915 -163042.4073 259.1764 -55.9148 -21.9357 541298.8457 -19.6811 -19.7214 PRESSURE: 122480 -93.4868 223.561 119.158 186.582 -192.365 -176.276 93.9456 -20.4055 -11.2069 GPRESSURE: 122480 -59.1714 290.745 115.499 227.647 -203.364 -232.034 61.4499 -67.5171 68.7821 PRESSAVG: 122480 13.328 122.83 24.9894 77.1653 -74.993 -26.6581 -22.1897 57.3702 15.0348 GPRESSAVG: 122480 10.4202 123.626 30.3446 78.6603 -74.1906 -23.9403 -34.9158 58.4914 17.9717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122480 CPU: 369.578, 0.00294117/step Wall: 369.578, 0.00294117/step, 0.000424836 hours remaining, 209.320312 MB of memory in use. ENERGY: 122480 662.4102 1910.6441 1928.7179 105.6874 -217293.0727 19823.9482 101.0444 0.0000 29712.0951 -163048.5254 259.4831 -192760.6205 -162964.2771 258.5708 -99.0196 -64.5846 541560.7788 -15.5434 -15.2663 PRESSURE: 122520 39.3446 15.5509 -122.914 35.1944 117.725 -5.33815 -152.062 152.836 276.035 GPRESSURE: 122520 52.0636 -3.86653 -200.944 84.8496 175.183 -29.3839 -76.5015 35.7018 306.834 PRESSAVG: 122520 -111.651 100.107 53.7285 102.611 -117.363 -234.582 32.7099 -61.6746 69.0616 GPRESSAVG: 122520 -114.332 104.737 52.4627 101.666 -119.308 -240.165 40.3939 -53.7074 73.2254 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122520 CPU: 369.695, 0.00293252/step Wall: 369.695, 0.00293252/step, 0.000391002 hours remaining, 209.320312 MB of memory in use. ENERGY: 122520 616.8169 1898.4116 1943.0446 110.8845 -217574.4642 20183.4528 109.7474 0.0000 29702.6175 -163009.4890 259.4003 -192712.1066 -162920.1917 259.3269 144.3680 178.0269 540918.3198 -53.3174 -53.4713 PRESSURE: 122560 53.2732 -47.9526 -144.772 -21.2246 83.1017 -201.636 -100.166 -109.875 128.374 GPRESSURE: 122560 148.266 -49.0936 -175.809 6.2792 80.8016 -213.345 -81.9488 -122.864 143.868 PRESSAVG: 122560 -39.7427 -22.9905 -35.1198 -1.40186 -15.9169 -166.173 -32.395 -22.604 169.768 GPRESSAVG: 122560 -37.765 -16.8393 -39.4332 -3.26641 -15.1853 -160.784 -41.9372 -33.8496 167.426 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122560 CPU: 369.813, 0.00295104/step Wall: 369.813, 0.00295104/step, 0.000360683 hours remaining, 209.320312 MB of memory in use. ENERGY: 122560 644.5968 1860.3030 1928.9212 122.8541 -217545.7716 20119.8975 107.0502 0.0000 29749.5897 -163012.5591 259.8106 -192762.1488 -162925.0968 259.4165 88.2495 124.3118 540561.7753 38.0363 38.1586 PRESSURE: 122600 -422.298 122.244 -153.875 149.403 -3.69899 -18.1943 -170.478 5.50506 145.201 GPRESSURE: 122600 -380.981 157.547 -174.869 99.851 3.17752 -30.2244 -177.905 -45.692 196.746 PRESSAVG: 122600 -140.564 10.1201 -230.421 40.1808 -24.7157 -39.3877 -195.718 15.0142 111.337 GPRESSAVG: 122600 -138.096 7.78714 -225.66 39.2225 -27.456 -39.2042 -184.527 19.3992 111.397 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122600 CPU: 369.93, 0.00292619/step Wall: 369.93, 0.0029262/step, 0.000325133 hours remaining, 209.320312 MB of memory in use. ENERGY: 122600 664.5010 1866.0838 1929.1466 105.7126 -217242.9815 20011.9835 110.3254 0.0000 29576.1015 -162979.1270 258.2955 -192555.2285 -162896.8287 259.3421 -93.5984 -60.3522 541197.0044 -17.9808 -18.0515 PRESSURE: 122640 -173.225 -2.61625 147.352 -61.1443 6.9624 -144.144 22.8952 0.485168 74.7986 GPRESSURE: 122640 -146.558 -5.46207 194.864 -97.3425 33.3523 -224.431 109.762 36.1845 117.964 PRESSAVG: 122640 -121.349 7.48991 43.1362 -2.8229 55.6676 -46.385 -25.1037 33.4658 124.856 GPRESSAVG: 122640 -122.031 5.28778 34.2083 -2.39219 59.1037 -51.7179 -24.3004 37.3447 122.128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122640 CPU: 370.046, 0.00289385/step Wall: 370.046, 0.00289385/step, 0.000289385 hours remaining, 209.320312 MB of memory in use. ENERGY: 122640 661.7870 1890.4904 1934.6598 101.0540 -217628.4907 20165.3261 109.5538 0.0000 29834.4703 -162931.1494 260.5518 -192765.6197 -162849.8501 259.7422 -30.4880 1.5861 540602.4663 19.7248 19.7335 PRESSURE: 122680 99.8212 153.798 241.872 -35.9293 250.618 -389.575 81.9053 -136.565 37.6614 GPRESSURE: 122680 128.941 180.812 220.236 -43.972 270.315 -371.891 63.9557 -89.8614 99.5885 PRESSAVG: 122680 -22.3359 85.9339 147.692 -39.6075 -12.0121 -194.699 -3.43554 17.2836 114.874 GPRESSAVG: 122680 -20.685 94.6629 156.843 -37.6049 -16.7476 -203.931 -2.83489 18.7165 117.271 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122680 CPU: 370.162, 0.0029059/step Wall: 370.162, 0.0029059/step, 0.000258302 hours remaining, 209.320312 MB of memory in use. ENERGY: 122680 647.9421 1874.7581 1943.5301 100.7503 -217880.9419 20377.9678 109.2932 0.0000 29845.8445 -162980.8557 260.6512 -192826.7002 -162899.2362 259.9204 129.3667 166.2813 540329.8760 26.8420 26.6128 PRESSURE: 122720 -68.4913 274.621 97.5136 81.0764 -346.416 -79.6996 12.2452 38.1107 166.206 GPRESSURE: 122720 -20.6751 305.861 64.3351 161.537 -277.676 -144.55 51.275 18.8149 147.421 PRESSAVG: 122720 17.7043 264.087 138.113 59.8542 -150.854 -182.772 4.74872 25.1684 47.9374 GPRESSAVG: 122720 18.2841 253.462 136.619 58.8461 -148.336 -159.598 7.88859 16.8108 45.0491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122720 CPU: 370.278, 0.00291147/step Wall: 370.278, 0.00291147/step, 0.000226448 hours remaining, 209.320312 MB of memory in use. ENERGY: 122720 629.8462 1861.4671 1933.3925 114.9078 -217301.2132 19992.4696 105.3552 0.0000 29767.7402 -162896.0346 259.9691 -192663.7748 -162803.5933 259.7784 -82.9002 -50.3101 541300.1679 -28.4039 -28.3341 PRESSURE: 122760 -229.539 19.7189 -106.364 -54.4362 -85.5411 6.81487 27.452 -35.699 -104.662 GPRESSURE: 122760 -232.879 -12.9134 7.9565 -58.096 -38.9046 0.632136 -11.074 6.85872 -41.8633 PRESSAVG: 122760 3.29692 81.6972 -13.6621 -55.7215 -30.8147 -109.868 23.635 -106.526 149.13 GPRESSAVG: 122760 -0.628476 84.3031 -16.6933 -50.013 -28.5631 -121.46 20.3419 -107.995 150.674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122760 CPU: 370.396, 0.0029277/step Wall: 370.396, 0.0029277/step, 0.00019518 hours remaining, 209.320312 MB of memory in use. ENERGY: 122760 669.7335 1866.5660 1939.7692 101.6243 -217171.4161 19866.5952 99.0153 0.0000 29853.6287 -162774.4841 260.7192 -192628.1128 -162688.3318 260.3506 -139.9141 -104.5490 541176.5450 40.5374 40.4942 PRESSURE: 122800 -153.043 116.489 -296.054 165.633 74.6211 -36.639 -12.8686 -133.386 98.1961 GPRESSURE: 122800 -113.423 71.5757 -182.84 198.11 144.566 -47.9719 -102.913 -69.5986 94.0262 PRESSAVG: 122800 -142.036 65.494 -174.225 66.1325 -28.66 -47.0239 38.9816 -113.822 78.7723 GPRESSAVG: 122800 -137.993 64.4085 -165.473 55.9244 -24.2929 -50.4074 32.4873 -103.138 71.2693 TIMING: 122800 CPU: 370.513, 0.00293927/step Wall: 370.513, 0.00293926/step, 0.000163292 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122800 660.0910 1889.3482 1930.4300 99.9080 -217341.6287 20042.1175 109.7343 0.0000 29767.3109 -162842.6889 259.9653 -192609.9999 -162756.7831 260.5515 6.5915 41.7229 540338.9710 -30.6413 -30.3387 PRESSURE: 122840 270.939 -172.979 -134.239 -84.1462 281.969 46.1754 127.115 -146.552 119.937 GPRESSURE: 122840 301.155 -229.898 -61.6241 -97.6396 319.431 36.4535 33.8959 -174.457 157.643 PRESSAVG: 122840 58.6068 -92.3081 -165.067 -22.5909 -0.19597 117.972 118.786 -35.8906 -16.7827 GPRESSAVG: 122840 57.8562 -92.231 -160.16 -27.6033 -2.52129 126.105 116.233 -41.2409 -13.32 TIMING: 122840 CPU: 370.63, 0.00291448/step Wall: 370.63, 0.00291448/step, 0.000129533 hours remaining, 209.320312 MB of memory in use. ENERGY: 122840 674.6260 1881.9397 1942.0404 111.2298 -217466.6488 20373.0441 106.3255 0.0000 29614.0686 -162763.3747 258.6270 -192377.4432 -162678.4779 259.4542 224.2819 259.4095 540306.8004 13.8761 14.0050 PRESSURE: 122880 99.5169 6.54118 -127.357 67.6019 67.8136 153.792 16.8348 -3.27651 -170.054 GPRESSURE: 122880 118.941 48.5323 -138.231 26.3558 135.132 77.8067 11.9568 -71.2318 -153.762 PRESSAVG: 122880 20.5048 -57.8295 -109.361 21.6966 83.5158 142.956 104.96 -53.8519 -175.399 GPRESSAVG: 122880 19.291 -61.16 -119.149 17.4848 82.3179 131.889 116.86 -47.6301 -173.516 TIMING: 122880 CPU: 370.746, 0.00291448/step Wall: 370.746, 0.00291448/step, 9.71492e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 122880 638.5243 1899.1424 1948.3255 100.0229 -217360.1774 20019.9911 100.5837 0.0000 29989.8090 -162663.7786 261.9085 -192653.5876 -162578.7317 260.1610 -0.9079 33.4368 540828.5308 -23.7929 -23.9691 PRESSURE: 122920 -197.597 -107.235 55.353 -111.554 305.313 128.206 109.733 22.7019 -78.6491 GPRESSURE: 122920 -74.0227 -148.152 102.386 -85.5195 250.8 220.177 20.6428 -50.2399 -36.9638 PRESSAVG: 122920 -11.5185 -78.0976 -61.9291 -45.2818 171.558 94.4013 29.8174 -30.9292 -76.0276 GPRESSAVG: 122920 -5.88363 -71.4296 -57.2601 -28.6822 169.761 102.169 20.1368 -42.7384 -79.6596 TIMING: 122920 CPU: 370.862, 0.00290184/step Wall: 370.862, 0.00290184/step, 6.44853e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 122920 666.4648 1876.2119 1918.6355 106.4677 -217343.8134 20020.4161 99.2964 0.0000 29962.0018 -162694.3191 261.6656 -192656.3209 -162606.3180 261.6733 9.6890 46.6047 541432.6177 28.0040 28.0726 PRESSURE: 122960 -191.009 83.0474 12.8475 52.0129 -46.3692 -207.001 -0.828898 -215.122 -38.0535 GPRESSURE: 122960 -220.417 100.249 -10.0561 2.34877 34.6294 -140.073 0.221216 -228.971 16.1109 PRESSAVG: 122960 -22.9452 8.05769 -19.4159 -20.4287 74.3423 -11.5858 1.78011 -61.1416 -38.1321 GPRESSAVG: 122960 -28.4541 -0.104546 -19.7229 -23.6317 74.858 -12.5357 3.86444 -58.0335 -33.1329 TIMING: 122960 CPU: 370.98, 0.00295123/step Wall: 370.98, 0.00295123/step, 3.27915e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 122960 634.6667 1865.6344 1945.7564 101.5526 -217212.0996 19917.8894 103.7091 0.0000 29911.4990 -162731.3920 261.2246 -192642.8910 -162643.0521 260.9140 -91.8105 -56.5588 541894.4655 4.4217 4.4236 PRESSURE: 123000 -34.037 26.8347 44.4538 -40.5231 -136.667 -75.2445 -29.4344 -45.8662 -84.0257 GPRESSURE: 123000 30.146 -30.6357 30.7952 -19.084 -169.814 -73.9021 -1.37076 -105.962 -11.3318 PRESSAVG: 123000 -21.4288 0.493048 110.118 -55.3544 -22.422 -140.839 60.5188 -127.901 40.9428 GPRESSAVG: 123000 -24.0384 3.17607 109.179 -58.755 -24.9232 -152.52 71.1542 -127.455 47.4612 TIMING: 123000 CPU: 371.099, 0.00296408/step Wall: 371.099, 0.00296408/step, 0 hours remaining, 209.320312 MB of memory in use. ENERGY: 123000 656.3687 1900.0873 1924.8617 110.1023 -217445.1455 20060.7144 110.6906 0.0000 29931.8190 -162750.5015 261.4020 -192682.3205 -162662.1292 261.0751 -84.9099 -50.3332 541467.1979 -0.9693 -0.5001 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 -34.1657 26.2502 42.7553 -41.1076 -136.822 -76.112 -31.1328 -46.734 -83.5442 GPRESSURE: 123000 30.5884 -30.1327 31.2914 -18.5812 -169.756 -74.5746 -0.874482 -106.635 -11.6092 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 123000 656.3687 1900.0873 1924.8617 110.1023 -217445.1444 20060.7144 110.6906 0.0000 29930.9501 -162751.3693 261.3944 -192682.3195 -162665.0908 261.3944 -84.8439 -50.2590 541467.1979 -84.8439 -50.2590 PRESSURE: 123040 -68.2268 115.656 87.1854 74.5322 -188.258 -75.6956 -71.8568 4.57769 3.88424 GPRESSURE: 123040 -9.9466 213.011 67.3935 42.8383 -154.089 -45.7977 -154.594 -42.7163 8.11308 PRESSAVG: 123040 -42.425 73.7602 50.751 19.8234 9.68045 -98.7808 -84.294 -54.7431 -58.6927 GPRESSAVG: 123040 -40.737 74.7563 49.2353 21.6399 11.7393 -98.468 -94.4151 -52.1019 -62.3993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123040 CPU: 371.303, 0.00292637/step Wall: 371.303, 0.00292637/step, 0.000455213 hours remaining, 209.320312 MB of memory in use. ENERGY: 123040 649.6226 1891.6084 1949.0191 107.8205 -217019.9514 19830.6547 110.6076 0.0000 29811.9973 -162668.6213 260.3556 -192480.6186 -162581.8245 261.2217 -84.2002 -51.9743 541992.6437 -30.4791 -30.4657 PRESSURE: 123080 -269.576 70.409 -67.1883 55.6855 130.522 -244.359 -161.632 -127.757 32.5036 GPRESSURE: 123080 -202.86 155.76 -194.742 -6.60439 157.293 -240.411 -106.055 -122.359 55.612 PRESSAVG: 123080 -15.9896 10.8933 31.2412 -9.39993 -64.6867 -177.254 -87.747 -66.6551 46.8785 GPRESSAVG: 123080 -13.0473 11.3452 25.0813 -0.402559 -70.2154 -172.728 -84.8786 -65.2175 50.0047 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123080 CPU: 371.421, 0.00296177/step Wall: 371.421, 0.00296177/step, 0.000427811 hours remaining, 209.320312 MB of memory in use. ENERGY: 123080 654.3510 1902.3134 1951.3504 106.5686 -217317.4962 19917.6227 112.3054 0.0000 29998.9196 -162674.0652 261.9880 -192672.9848 -162586.4761 261.3217 -35.5168 3.3486 541197.1950 -11.2659 -11.0860 PRESSURE: 123120 -106.971 -94.1032 165.605 -90.322 -234.925 -45.863 100.363 40.984 -14.0451 GPRESSURE: 123120 -33.9434 -201.056 256.409 -55.7684 -196.793 -122.37 44.403 132.827 -29.3453 PRESSAVG: 123120 -174.654 23.7354 -8.58318 16.9473 -92.7519 -191.607 -99.0368 -95.1755 133.241 GPRESSAVG: 123120 -171.589 19.6186 -8.65545 18.3605 -88.1579 -189.982 -99.3286 -99.3672 125.054 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123120 CPU: 371.538, 0.00291141/step Wall: 371.538, 0.00291141/step, 0.000388189 hours remaining, 209.320312 MB of memory in use. ENERGY: 123120 643.4519 1920.7693 1944.3362 100.1113 -216817.7187 19621.5856 112.3672 0.0000 29816.5155 -162658.5817 260.3950 -192475.0972 -162567.2670 261.5432 -118.6471 -86.6939 541145.7833 -44.7216 -44.8980 PRESSURE: 123160 35.2766 84.6583 -22.8808 88.3737 -75.235 23.8622 -2.04302 52.8174 -77.4938 GPRESSURE: 123160 56.9794 112.348 -35.8339 111.296 -50.3826 24.6892 69.6946 -67.2722 -21.7896 PRESSAVG: 123160 75.0551 42.9937 59.3059 42.2482 -114.77 -31.5411 31.257 28.0114 55.6681 GPRESSAVG: 123160 74.9385 36.8352 60.9776 34.3498 -114.106 -26.8845 34.1428 23.1478 55.573 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123160 CPU: 371.656, 0.00295035/step Wall: 371.656, 0.00295036/step, 0.000360599 hours remaining, 209.320312 MB of memory in use. ENERGY: 123160 661.5201 1919.6440 1920.0391 109.9451 -216927.5370 19741.7618 95.1309 0.0000 29804.1051 -162675.3909 260.2867 -192479.4960 -162592.9243 260.6174 -39.1507 -5.0643 540612.4306 5.3176 5.4685 PRESSURE: 123200 52.0729 -120.115 -102.489 -67.0274 114.396 -217.433 0.76265 -115.473 -255.787 GPRESSURE: 123200 87.9527 -118.34 -74.8993 -25.2195 131.893 -223.942 -27.2998 -83.0563 -204.996 PRESSAVG: 123200 125.57 5.97798 -121.561 31.7265 -66.0764 -159.459 -54.7674 -103.491 -36.9394 GPRESSAVG: 123200 124.328 13.6649 -121.017 33.1082 -67.2514 -152.278 -54.6769 -101.873 -34.6913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123200 CPU: 371.773, 0.00292331/step Wall: 371.773, 0.00292331/step, 0.000324812 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123200 660.6111 1918.4674 1938.4324 115.6650 -217220.2455 19935.2668 103.3788 0.0000 29865.3611 -162683.0630 260.8216 -192548.4240 -162591.5853 260.3737 -29.7724 4.9498 540237.3634 7.5181 7.4617 PRESSURE: 123240 -39.6798 51.3681 -47.1039 84.2846 -42.4849 -251.995 37.6924 -167.522 -207.271 GPRESSURE: 123240 -20.0551 2.60596 -46.2886 -4.47195 -51.1213 -258.82 58.3978 -150.892 -121.66 PRESSAVG: 123240 49.2922 47.8986 -93.4984 91.2524 105.235 -217.989 10.0141 -117.003 -130.845 GPRESSAVG: 123240 45.1661 52.8401 -90.2006 83.7791 107.064 -218.009 7.25338 -120.93 -128.983 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123240 CPU: 371.889, 0.00290655/step Wall: 371.889, 0.00290655/step, 0.000290655 hours remaining, 209.320312 MB of memory in use. ENERGY: 123240 669.3402 1882.5785 1933.7624 106.6875 -217134.7896 19962.6328 113.5305 0.0000 29764.2686 -162701.9892 259.9388 -192466.2578 -162618.8466 260.8380 -96.4787 -64.2788 540588.9817 7.8941 7.7490 PRESSURE: 123280 -210.969 172.162 -6.21902 170.975 35.9248 -188.367 57.118 -83.2201 -85.1544 GPRESSURE: 123280 -143.129 252.585 98.8522 172.676 17.1988 -190.314 44.9098 -102.214 -35.0193 PRESSAVG: 123280 -50.659 85.5997 -46.5465 101.789 79.2329 -184.395 31.477 -89.3932 -45.5792 GPRESSAVG: 123280 -49.0398 83.3341 -41.5081 109.601 79.6651 -191.691 27.635 -88.3509 -46.5366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123280 CPU: 372.005, 0.0028853/step Wall: 372.005, 0.0028853/step, 0.000256471 hours remaining, 209.320312 MB of memory in use. ENERGY: 123280 689.1166 1911.5974 1941.2387 114.9980 -217333.1309 19874.0649 116.2391 0.0000 30029.3415 -162656.5347 262.2537 -192685.8762 -162572.8202 260.7855 -86.7328 -53.6497 540498.0925 -5.6684 -5.3038 PRESSURE: 123320 113 28.2686 -184.879 -20.348 -68.9422 -124.805 -147.704 -102.597 295.833 GPRESSURE: 123320 104.884 -18.03 -201.935 -71.2731 -14.9836 -101.374 -178.094 -154.632 350.026 PRESSAVG: 123320 -54.688 67.4429 -6.70617 43.6832 35.5927 -200.153 48.6213 -128.356 52.9294 GPRESSAVG: 123320 -54.6926 60.6562 -10.2583 36.3377 31.573 -202.231 57.1631 -128.464 57.114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123320 CPU: 372.12, 0.00289837/step Wall: 372.12, 0.00289837/step, 0.000225429 hours remaining, 209.320312 MB of memory in use. ENERGY: 123320 659.6516 1883.2376 1920.1828 110.9822 -217399.2037 20171.4334 109.0427 0.0000 29868.1848 -162676.4887 260.8463 -192544.6735 -162590.0707 261.2098 113.2971 146.6420 540664.5476 11.2780 11.3315 PRESSURE: 123360 8.0766 -42.7062 -6.34931 -62.9389 110.521 -235.311 -14.9912 -224.436 357.52 GPRESSURE: 123360 55.9346 12.7259 92.4922 -65.201 134.022 -226.139 -38.8219 -243.437 401.221 PRESSAVG: 123360 -14.0317 49.838 -73.1789 1.60724 25.8251 -72.4112 -60.0444 -61.5046 73.206 GPRESSAVG: 123360 -9.35077 48.5491 -75.8698 5.24124 23.003 -67.4058 -60.9409 -54.1741 71.611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123360 CPU: 372.237, 0.00290259/step Wall: 372.237, 0.00290259/step, 0.000193506 hours remaining, 209.320312 MB of memory in use. ENERGY: 123360 637.5090 1938.0673 1909.4370 102.5478 -217444.0544 20233.8703 102.7830 0.0000 29859.5076 -162660.3324 260.7705 -192519.8401 -162570.8829 260.5205 158.7059 197.0593 540753.2882 28.3331 28.4211 PRESSURE: 123400 13.4476 -24.7679 -32.2916 12.47 87.9177 -8.48421 -117.615 -76.3546 261.784 GPRESSURE: 123400 62.1936 -2.90607 2.66329 -14.9998 154.238 -43.1543 -100.733 -152.103 251.189 PRESSAVG: 123400 8.18767 77.1638 -38.3659 91.2881 -144.27 -90.7314 -80.5204 -111.579 147.026 GPRESSAVG: 123400 7.39826 81.5168 -34.0477 95.0534 -137.919 -90.7377 -83.8899 -125.037 141.638 TIMING: 123400 CPU: 372.352, 0.00289196/step Wall: 372.352, 0.00289196/step, 0.000160664 hours remaining, 209.320312 MB of memory in use. ENERGY: 123400 687.5320 1872.2194 1913.9331 107.9561 -217258.0006 20078.6475 108.2649 0.0000 29769.2257 -162720.2218 259.9821 -192489.4476 -162635.7386 260.1920 121.0496 155.8735 540598.2510 3.6481 3.7057 PRESSURE: 123440 10.7142 -141.454 171.308 -40.2361 -416.106 64.2268 95.6761 -36.7366 -132.702 GPRESSURE: 123440 36.6477 -111.801 129.512 -12.8377 -382.933 58.3024 94.1447 2.02672 -82.1628 PRESSAVG: 123440 26.0583 -25.3335 142.106 42.8821 -147.154 18.2371 45.5334 -68.3991 49.9603 GPRESSAVG: 123440 21.3166 -30.2488 134.676 45.427 -148.37 6.89079 47.603 -53.924 55.0489 TIMING: 123440 CPU: 372.469, 0.00292661/step Wall: 372.469, 0.00292661/step, 0.000130071 hours remaining, 209.320312 MB of memory in use. ENERGY: 123440 665.7984 1852.0226 1924.4943 94.0191 -216817.7388 19690.7266 102.4321 0.0000 29794.1541 -162694.0917 260.1998 -192488.2458 -162600.4052 260.2579 -179.3644 -142.8162 541040.7760 -23.7117 -24.0014 PRESSURE: 123480 -278.591 55.6544 148.893 175.04 88.7965 57.4837 6.82615 -99.3193 -95.6945 GPRESSURE: 123480 -193.81 60.2784 89.5538 183.16 105.133 5.65596 -24.8706 -23.626 -93.2624 PRESSAVG: 123480 -31.7367 -5.49848 66.6021 101.602 16.4899 174.036 -25.9861 47.7143 2.01949 GPRESSAVG: 123480 -27.9619 -5.34308 63.9516 103.53 18.3341 185.572 -21.9739 43.6705 -4.63389 TIMING: 123480 CPU: 372.587, 0.00295417/step Wall: 372.587, 0.00295417/step, 9.84724e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 123480 664.8998 1922.4666 1949.1314 99.8913 -217066.4465 19755.9797 95.4997 0.0000 29901.9416 -162676.6363 261.1411 -192578.5780 -162590.7919 260.8680 -95.1631 -60.6463 540697.3230 -4.4091 -4.7539 PRESSURE: 123520 -177.964 -136.05 -64.9358 -65.9409 -102.344 170.937 -193.06 -24.8746 10.7443 GPRESSURE: 123520 -172.381 -126.096 -89.8152 -100.375 -54.606 215.816 -123.012 -43.0718 61.5019 PRESSAVG: 123520 102.424 2.00499 46.0667 99.9838 -88.9989 202.857 -100.236 15.0393 84.1758 GPRESSAVG: 123520 102.887 5.12274 47.2599 86.7364 -96.2246 198.167 -104.482 16.4801 90.809 TIMING: 123520 CPU: 372.706, 0.002959/step Wall: 372.706, 0.002959/step, 6.57556e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 123520 648.6941 1878.7219 1950.0477 99.4122 -216788.5496 19698.4163 105.2890 0.0000 29848.8176 -162559.1509 260.6771 -192407.9685 -162473.6541 260.5557 -89.8546 -55.1617 540717.2054 32.5337 32.4904 PRESSURE: 123560 219.481 81.2356 -3.78153 55.0309 69.8265 -47.6829 -23.9737 -138.459 -109.861 GPRESSURE: 123560 286.814 105.799 -119.656 -1.41549 137.709 -54.4166 41.902 -79.8515 -136.208 PRESSAVG: 123560 77.654 84.3347 21.8997 104.252 16.4249 85.9127 -66.5681 -45.0961 -142.81 GPRESSAVG: 123560 72.7809 89.5773 24.3112 101.081 24.6371 89.3382 -63.6817 -36.6094 -145.892 TIMING: 123560 CPU: 372.823, 0.00292083/step Wall: 372.823, 0.00292083/step, 3.24537e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 123560 691.9947 1907.8394 1942.7005 109.7658 -217328.6352 20110.6985 96.4641 0.0000 29826.0961 -162643.0762 260.4787 -192469.1723 -162562.8946 260.7663 59.8156 96.1047 539813.0753 -16.2438 -16.1581 PRESSURE: 123600 148.423 160.303 -109.463 81.6943 63.7709 38.5626 33.3289 -0.291735 115.008 GPRESSURE: 123600 152.586 138.998 -153.357 116.103 149.443 75.8338 33.5177 17.6029 137.102 PRESSAVG: 123600 202.081 68.4572 -71.5879 2.23971 22.153 115.81 0.968889 24.8533 -148.454 GPRESSAVG: 123600 209.255 54.1121 -70.6081 7.50073 16.1972 112.27 -2.17633 13.6113 -149.367 TIMING: 123600 CPU: 372.939, 0.00291391/step Wall: 372.939, 0.00291391/step, 0 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123600 664.7498 1896.6604 1926.4742 100.0565 -217747.2822 20375.9046 104.8923 0.0000 30006.9793 -162671.5650 262.0584 -192678.5443 -162584.6769 261.4766 109.0675 146.3768 539859.6539 25.2600 25.3616 TCL: Setting parameter langevintemp to 265 TCL: Setting parameter langevinpistontemp to 265 TCL: Running for 600 steps PRESSURE: 123600 140.47 161.698 -108.437 83.0891 65.8278 38.702 34.3551 -0.15247 115.475 GPRESSURE: 123600 152.45 139.13 -153.382 116.236 149.573 76.7168 33.4926 18.4856 136.639 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 664.7498 1896.6604 1926.4742 100.0565 -217747.2818 20375.9047 104.8923 0.0000 30006.0758 -162672.4680 262.0505 -192678.5438 -162584.0787 262.0505 107.2579 146.2206 539859.6539 107.2579 146.2206 PRESSURE: 123640 156.633 -15.4368 -294.557 -100.149 34.3362 -140.108 -118.88 -128.06 -124.056 GPRESSURE: 123640 161.225 -85.2363 -347.653 33.6064 56.6918 -138.088 -104.015 -74.2805 -34.3554 PRESSAVG: 123640 9.95787 96.8646 -201.763 25.4365 88.4338 -161.645 -16.7276 -144.527 -14.5898 GPRESSAVG: 123640 7.95094 111.025 -200.103 21.9385 90.5881 -160.924 -21.338 -141.405 -13.1674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123640 CPU: 373.062, 0.0028906/step Wall: 373.062, 0.0028906/step, 0.000449649 hours remaining, 209.320312 MB of memory in use. ENERGY: 123640 654.5861 1938.6571 1932.7771 111.2659 -217306.0398 19990.6810 112.4104 0.0000 29955.3247 -162610.3374 261.6073 -192565.6621 -162523.1611 261.8724 22.3046 61.1870 540307.2807 27.9339 28.4572 PRESSURE: 123680 90.2347 29.5044 -33.8797 -25.2006 -227.138 -108.922 7.9485 -87.8985 -122.994 GPRESSURE: 123680 106.775 22.0903 -2.99071 -40.0094 -144.364 -103.229 50.8018 -79.5 -110.481 PRESSAVG: 123680 71.4775 -12.4112 15.9018 -92.609 40.1156 -68.639 122.563 -61.6026 -23.291 GPRESSAVG: 123680 71.3808 -19.8377 19.6013 -87.8816 44.0839 -62.185 119.99 -60.4115 -26.0535 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123680 CPU: 373.177, 0.00289715/step Wall: 373.177, 0.00289715/step, 0.000418478 hours remaining, 209.320312 MB of memory in use. ENERGY: 123680 648.5564 1938.2665 1943.1638 101.2250 -217195.4734 19926.5155 108.0822 0.0000 29930.9611 -162598.7031 261.3945 -192529.6641 -162513.4227 261.7296 -86.6322 -49.3568 540720.3639 29.4340 29.8037 PRESSURE: 123720 106.011 14.2452 -79.8237 -31.8819 -28.9927 -81.7104 -83.0888 1.39384 -348.488 GPRESSURE: 123720 158.585 60.4175 -35.7256 15.8473 -43.4658 5.6434 -38.3018 22.9278 -283.877 PRESSAVG: 123720 120.521 44.314 -48.6544 -4.93773 -30.2829 -103.845 -28.8972 -56.5059 -122.212 GPRESSAVG: 123720 120.439 49.9615 -50.2793 -6.2349 -32.3418 -110.887 -20.7615 -62.409 -122.73 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123720 CPU: 373.294, 0.00291547/step Wall: 373.294, 0.00291548/step, 0.00038873 hours remaining, 209.320312 MB of memory in use. ENERGY: 123720 679.2236 1934.1531 1930.1646 107.5800 -216841.1840 19779.0690 106.6235 0.0000 29821.3856 -162482.9847 260.4376 -192304.3702 -162402.8901 260.9885 -90.4897 -56.2527 541284.3824 -10.6578 -11.5443 PRESSURE: 123760 -110.923 -208.367 -0.29111 -178.94 -229.648 -65.8644 -26.5876 110.346 129.529 GPRESSURE: 123760 -54.0781 -140.146 -21.2253 -140.98 -121.304 -106.561 -88.8832 56.9761 66.381 PRESSAVG: 123760 -34.6713 -53.4991 33.8394 -65.1827 -40.8527 -76.4709 17.0651 45.6389 26.9533 GPRESSAVG: 123760 -36.6167 -53.899 28.7984 -62.2556 -38.3596 -73.0623 17.585 46.311 26.2286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123760 CPU: 373.411, 0.0029142/step Wall: 373.411, 0.0029142/step, 0.00035618 hours remaining, 209.320312 MB of memory in use. ENERGY: 123760 677.8780 1884.9171 1932.9032 106.5329 -216896.2618 19790.2319 101.2170 0.0000 29860.2031 -162542.3786 260.7766 -192402.5816 -162453.7850 261.9360 -70.3471 -36.3337 541358.5978 -16.1902 -16.2493 PRESSURE: 123800 -120.185 -67.1649 1.56017 5.11875 174.873 -297.196 -11.7252 -105.273 243.992 GPRESSURE: 123800 -150.745 -116.582 22.0036 102.288 223.428 -277.728 -52.3342 -28.1466 334.394 PRESSAVG: 123800 -171.054 -51.617 -77.1903 9.90956 77.7319 -180.83 -101.797 17.2817 120.022 GPRESSAVG: 123800 -176.441 -49.1535 -78.859 14.0101 74.6213 -186.464 -102.902 26.8902 129.761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123800 CPU: 373.526, 0.00287637/step Wall: 373.526, 0.00287637/step, 0.000319597 hours remaining, 209.320312 MB of memory in use. ENERGY: 123800 709.5765 1861.3099 1923.6384 103.6349 -217287.6804 20111.2140 111.7824 0.0000 30035.7723 -162430.7521 262.3099 -192466.5244 -162339.9094 261.5723 99.5599 135.6924 540921.5153 8.9001 9.3139 PRESSURE: 123840 -151.132 -158.098 -114.982 -86.2306 -28.4245 -25.2334 -70.3417 101.333 9.02104 GPRESSURE: 123840 -116.192 -57.5533 -184.538 -116.889 8.33894 -54.4345 -122.502 118.203 38.8862 PRESSAVG: 123840 -55.1315 -132.131 -96.3345 -55.3232 -60.4217 -121.062 -88.1166 39.4661 91.1349 GPRESSAVG: 123840 -50.331 -124.301 -87.248 -60.5045 -64.2698 -120.854 -95.7368 33.8884 89.3999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123840 CPU: 373.641, 0.0028848/step Wall: 373.641, 0.0028848/step, 0.00028848 hours remaining, 209.320312 MB of memory in use. ENERGY: 123840 700.6051 1875.2225 1934.8942 97.2303 -216942.5337 19921.4687 104.2498 0.0000 30030.8644 -162277.9987 262.2670 -192308.8631 -162190.7426 262.1600 -56.8453 -22.9890 541964.4723 -8.1395 -8.4003 PRESSURE: 123880 -250.902 -14.1645 131.291 39.8865 -80.5641 -89.8892 205.51 -54.3611 -206.972 GPRESSURE: 123880 -213.275 -16.2972 177.249 105.178 -87.2512 -83.6085 217.69 -35.7246 -130.265 PRESSAVG: 123880 -158.715 -155.407 -1.77694 -94.7979 74.2565 -115.502 61.1918 -35.692 183.594 GPRESSAVG: 123880 -157.315 -165.642 -4.81701 -96.3022 79.61 -119.057 64.7966 -34.0931 178.287 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123880 CPU: 373.757, 0.00288806/step Wall: 373.757, 0.00288806/step, 0.000256716 hours remaining, 209.320312 MB of memory in use. ENERGY: 123880 661.8384 1943.9982 1941.5771 103.3909 -216845.4952 19859.3216 108.4756 0.0000 29925.5071 -162301.3863 261.3469 -192226.8934 -162216.1867 262.3743 -179.4794 -143.5971 542908.0903 33.0451 33.5274 PRESSURE: 123920 -90.4194 48.3956 -58.5965 135.595 -86.3477 139.736 -6.4075 174.717 -139.657 GPRESSURE: 123920 -28.8484 6.45014 -68.9876 125.956 -24.1557 127.297 -6.92058 146.013 -172.213 PRESSAVG: 123920 -135.698 -18.9393 10.5838 50.1372 114.866 22.5142 92.3857 58.4782 -127.102 GPRESSAVG: 123920 -138.613 -9.76641 10.1806 41.1422 114.571 24.8793 101.01 55.2337 -125.148 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123920 CPU: 373.871, 0.00286131/step Wall: 373.871, 0.00286131/step, 0.000222546 hours remaining, 209.320312 MB of memory in use. ENERGY: 123920 656.5414 1928.9502 1929.9030 102.3483 -216546.7992 19665.8692 107.1367 0.0000 29889.9904 -162266.0600 261.0367 -192156.0504 -162183.1935 262.2468 -105.4748 -75.0725 543128.4562 -49.3113 -49.7299 PRESSURE: 123960 -145.59 12.4242 -93.7116 113.166 183.931 31.6933 -44.6617 54.868 154.393 GPRESSURE: 123960 -138.08 56.1973 -101.813 80.803 258.552 22.9231 -82.1139 -37.8309 185.897 PRESSAVG: 123960 -61.1402 -25.2748 -46.9164 72.9976 12.2867 75.2576 -6.89844 98.379 44.5663 GPRESSAVG: 123960 -53.5551 -30.0819 -46.3672 80.9723 8.86051 78.7001 -11.8826 110.631 42.0662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123960 CPU: 373.987, 0.00290796/step Wall: 373.987, 0.00290796/step, 0.000193864 hours remaining, 209.320312 MB of memory in use. ENERGY: 123960 720.3029 1882.1750 1947.1343 108.1030 -216902.6821 20058.1487 106.2869 0.0000 29765.2875 -162315.2438 259.9477 -192080.5313 -162231.0270 261.7775 64.2446 102.1231 542783.6764 -1.4290 -0.8761 PRESSURE: 124000 0.150655 -71.6089 -71.0286 -23.6008 -138.321 103.531 12.1153 85.6895 -195.391 GPRESSURE: 124000 58.6862 -81.9638 -69.9626 21.1945 -82.3004 122.915 5.77044 69.1991 -212.901 PRESSAVG: 124000 -43.4824 -57.2526 -124.51 20.8902 57.1843 84.8614 -65.0256 87.8843 -129.156 GPRESSAVG: 124000 -46.0998 -68.4206 -127.482 28.5367 60.7781 79.472 -65.8543 84.2214 -130.257 TIMING: 124000 CPU: 374.104, 0.00292236/step Wall: 374.104, 0.00292236/step, 0.000162353 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124000 699.7182 1895.1979 1950.5718 103.1371 -216862.8182 19934.2211 107.5680 0.0000 29888.8105 -162283.5937 261.0264 -192172.4042 -162197.6601 260.5128 -111.1872 -78.8384 543441.4888 -38.4846 -38.5261 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 -192.27 -152.642 246.9 -99.8165 -77.1212 6.88179 252.433 -129.897 -184.518 GPRESSURE: 124040 -220.744 -170.529 232.195 -49.2744 -14.9174 76.4764 240.792 -157.793 -103.916 PRESSAVG: 124040 18.436 -42.9698 56.5254 9.6067 -3.11573 24.3019 112.76 -56.8562 -11.7931 GPRESSAVG: 124040 17.7538 -38.6399 56.0312 4.69791 -5.57426 26.9931 118.602 -66.1601 -6.28548 TIMING: 124040 CPU: 374.276, 0.00428662/step Wall: 374.276, 0.00428662/step, 0.000190516 hours remaining, 209.320312 MB of memory in use. ENERGY: 124040 650.1996 1900.2688 1931.4383 105.2650 -216732.9852 19813.6482 106.6462 0.0000 29953.8170 -162271.7020 261.5941 -192225.5191 -162182.2554 261.9376 -151.3033 -113.1925 543385.1161 1.1757 1.9647 PRESSURE: 124080 -106.433 40.7713 -22.565 54.9803 76.6021 -22.8111 -86.9624 -199.151 107.068 GPRESSURE: 124080 -71.985 -43.9573 -4.03077 24.3202 136.893 -95.8407 -60.6636 -153.594 122.788 PRESSAVG: 124080 -70.2314 -79.0616 91.567 -51.2735 6.59851 18.7028 57.3551 -151.049 72.8338 GPRESSAVG: 124080 -75.3138 -85.2536 87.474 -56.0892 17.4403 33.5579 55.206 -150.479 67.3581 TIMING: 124080 CPU: 374.392, 0.00291855/step Wall: 374.392, 0.00291855/step, 9.72851e-05 hours remaining, 209.320312 MB of memory in use. ENERGY: 124080 643.9724 1865.1757 1986.1024 110.2997 -216919.4093 19913.8700 106.5210 0.0000 30029.2198 -162264.2483 262.2526 -192293.4681 -162175.1238 261.9785 25.7455 62.5654 542431.7282 3.0670 3.1615 LDB: ============= START OF LOAD BALANCING ============== 378.103 LDB: ============== END OF LOAD BALANCING =============== 378.103 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 378.105 PRESSURE: 124120 -101.407 -67.645 124.44 -81.3767 -205.109 -109.754 -21.2069 -145.922 -6.04326 GPRESSURE: 124120 -51.3239 -47.3964 135.73 -104.957 -240.854 -155.736 -22.2379 -23.735 85.0861 PRESSAVG: 124120 -40.8251 -65.1667 76.8712 -55.8343 -115.708 -79.9135 -32.1349 -186.833 81.1413 GPRESSAVG: 124120 -32.5866 -58.2324 91.7212 -51.3726 -127.106 -99.3268 -43.3002 -182.311 85.0356 TIMING: 124120 CPU: 374.514, 0.00303524/step Wall: 374.514, 0.00303524/step, 6.74497e-05 hours remaining, 208.343750 MB of memory in use. ENERGY: 124120 669.9064 1916.8454 1953.0107 104.6189 -217051.6512 19883.9937 114.0500 0.0000 30136.3567 -162272.8694 263.1883 -192409.2260 -162185.2143 261.8344 -104.1865 -69.0306 542397.9637 -25.1305 -24.8858 PRESSURE: 124160 65.095 0.770086 300.743 -43.5046 -239.252 -190.328 78.374 -142.563 132.908 GPRESSURE: 124160 75.7099 -70.3998 307.748 -10.203 -164.499 -282.066 97.288 -62.1965 149.01 PRESSAVG: 124160 51.3166 6.89753 157.305 -25.198 -166.436 -119.597 -28.8769 -104.959 159.945 GPRESSAVG: 124160 49.5029 4.436 146.756 -20.0252 -163.341 -117.923 -26.4888 -100.702 157.682 TIMING: 124160 CPU: 374.631, 0.00293902/step Wall: 374.631, 0.00293902/step, 3.26558e-05 hours remaining, 208.343750 MB of memory in use. ENERGY: 124160 690.4677 1889.6081 1945.3409 98.8081 -217087.8130 20078.1700 122.4639 0.0000 29903.5742 -162359.3800 261.1554 -192262.9542 -162268.7013 261.8427 -13.7497 20.0735 542688.5120 14.9419 14.6145 LDB: ============= START OF LOAD BALANCING ============== 378.399 LDB: Largest compute 4820 load 0.028149 is 24.3% of average load 0.115747 LDB: Average compute 0.001699 is 1.5% of average load 0.115747 LDB: TIME 378.401 LOAD: AVG 0.115747 MAX 0.167064 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.344 MB LDB: TIME 378.401 LOAD: AVG 0.115747 MAX 0.167064 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: TIME 378.401 LOAD: AVG 0.115747 MAX 0.167064 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: ============== END OF LOAD BALANCING =============== 378.404 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 378.408 PRESSURE: 124200 85.3549 -14.3023 170.79 -76.7943 254.061 -35.8628 -50.7257 132.95 51.4113 GPRESSURE: 124200 128.28 75.517 232.196 -72.8845 304.825 -14.2622 -19.1061 224.622 63.2372 PRESSAVG: 124200 1.32353 1.91697 302.387 -52.3248 -37.9546 -124.136 73.2056 -12.8881 5.07173 GPRESSAVG: 124200 -1.12906 8.0813 299.303 -62.115 -39.9089 -113.095 84.2216 -22.1215 8.74754 TIMING: 124200 CPU: 374.757, 0.00315052/step Wall: 374.757, 0.00315052/step, 0 hours remaining, 209.242188 MB of memory in use. ENERGY: 124200 679.4934 1937.1616 1942.7287 106.9795 -217268.2871 20216.4013 110.2138 0.0000 29994.7244 -162280.5843 261.9514 -192275.3087 -162197.1980 261.6165 130.2756 165.4473 541822.8042 -10.5198 -10.7635 TCL: Setting parameter langevintemp to 266 TCL: Setting parameter langevinpistontemp to 266 TCL: Running for 600 steps PRESSURE: 124200 90.7249 -11.3766 171.432 -73.8682 252.339 -36.1439 -50.0835 132.669 48.7722 GPRESSURE: 124200 128.696 75.8864 232.584 -72.5148 304.489 -13.6567 -18.7178 225.227 62.8534 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 124200 679.4934 1937.1616 1942.7287 106.9795 -217268.2874 20216.4014 110.2138 0.0000 29993.8310 -162281.4779 261.9436 -192275.3089 -162197.1445 261.9436 130.6120 165.3459 541822.8042 130.6120 165.3459 PRESSURE: 124240 11.6271 192.55 53.2504 103.24 -49.0243 -205.424 -110.481 -24.2395 -202.646 GPRESSURE: 124240 42.1107 183.467 1.29902 102.582 22.6403 -165.651 -114.876 23.6154 -205.778 PRESSAVG: 124240 -30.7946 131.347 122.275 53.8691 68.4869 -146.63 -72.038 35.4759 -60.0539 GPRESSAVG: 124240 -29.5585 127.067 132.967 56.7703 68.473 -151.259 -82.9765 46.6841 -62.1589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124240 CPU: 374.881, 0.0029188/step Wall: 374.881, 0.0029188/step, 0.000454036 hours remaining, 209.242188 MB of memory in use. ENERGY: 124240 647.7681 1943.5209 1934.1736 96.7500 -216772.0074 19912.2923 99.8258 0.0000 29835.4066 -162302.2701 260.5600 -192137.6767 -162211.5437 261.2387 -80.0143 -47.0089 542208.3543 -7.4539 -7.7482 PRESSURE: 124280 -42.1613 53.5142 64.6516 6.62675 -31.378 109.085 2.45027 178.65 -178.203 GPRESSURE: 124280 35.219 21.4682 29.1615 100.916 -5.72027 90.7813 18.8492 144.481 -175.347 PRESSAVG: 124280 14.5408 22.4799 115.759 -54.3723 -16.9408 60.1496 -9.79764 210.491 -54.3027 GPRESSAVG: 124280 15.017 16.9658 101.866 -46.3069 -19.3475 67.1895 -2.42565 197.352 -51.9869 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124280 CPU: 374.996, 0.00288493/step Wall: 374.996, 0.00288493/step, 0.000416712 hours remaining, 209.242188 MB of memory in use. ENERGY: 124280 683.8294 1867.2587 1941.5641 97.5060 -216725.6037 19808.4684 107.6212 0.0000 29890.9460 -162328.4099 261.0451 -192219.3558 -162246.7025 261.4461 -83.9140 -48.6160 542299.2202 -18.9009 -18.7725 PRESSURE: 124320 -77.1645 57.345 35.4036 94.3271 -320.83 138.472 33.0779 96.1784 -273.062 GPRESSURE: 124320 -33.9975 91.6075 -45.9547 32.5794 -267.008 146.288 125.7 95.6073 -260.676 PRESSAVG: 124320 48.3764 103.655 12.6261 106.267 -84.652 68.0945 -17.6403 77.1732 -93.2746 GPRESSAVG: 124320 42.0559 105.884 27.0242 99.9894 -81.8376 65.3424 -18.169 72.715 -90.1912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124320 CPU: 375.114, 0.00293583/step Wall: 375.114, 0.00293583/step, 0.000391444 hours remaining, 209.242188 MB of memory in use. ENERGY: 124320 691.2526 1873.5236 1949.0725 91.1249 -216594.8684 19582.9378 102.0620 0.0000 30030.2301 -162274.6650 262.2615 -192304.8951 -162188.6568 261.7983 -223.6854 -187.2274 542320.5730 -43.1834 -43.3243 PRESSURE: 124360 36.8692 -0.530928 -78.624 66.5843 -3.28943 259.356 -26.0297 141.259 185.995 GPRESSURE: 124360 73.0849 19.1794 -108.911 43.8137 63.9274 224.71 -31.7644 219.972 197.565 PRESSAVG: 124360 57.2165 75.016 -42.4873 128.339 -118.508 168.576 -9.11969 81.2722 74.1358 GPRESSAVG: 124360 63.0921 71.3533 -55.9383 130.32 -118.432 161.713 -10.1492 88.8355 68.405 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124360 CPU: 375.229, 0.00287771/step Wall: 375.229, 0.00287771/step, 0.00035172 hours remaining, 209.242188 MB of memory in use. ENERGY: 124360 681.6481 1846.0226 1936.4895 102.0534 -217092.7610 20102.2799 104.7387 0.0000 30071.4390 -162248.0897 262.6214 -192319.5287 -162158.5333 262.9682 73.1914 111.5257 540846.8287 4.2813 4.3552 PRESSURE: 124400 102.474 9.4936 100.278 55.9152 -115.147 224.903 227.789 128.254 -80.7381 GPRESSURE: 124400 89.2319 65.7592 121.005 -23.156 -22.2766 192.8 230.675 116.026 -40.6745 PRESSAVG: 124400 35.9433 -95.7274 -24.0604 -36.8088 -17.828 198.633 63.9482 96.1843 47.6469 GPRESSAVG: 124400 35.2432 -85.4813 -15.5057 -33.9849 -18.7616 203.367 62.7917 102.873 50.8268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124400 CPU: 375.345, 0.00291114/step Wall: 375.345, 0.00291114/step, 0.000323459 hours remaining, 209.242188 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: 124400 683.9946 1856.6859 1922.7586 105.3181 -216825.2032 19928.0652 111.4132 0.0000 29988.6924 -162228.2751 261.8987 -192216.9674 -162141.0448 262.3336 -31.1370 8.7603 541843.3009 21.9207 22.4361 PRESSURE: 124440 -180.632 19.7195 -43.4497 42.7586 -52.0142 252.349 73.7011 129.953 6.53368 GPRESSURE: 124440 -143.691 55.6963 -47.8865 90.6508 27.2138 225.496 6.03843 94.3805 -24.7816 PRESSAVG: 124440 -37.0962 -5.89243 -78.236 26.8151 -108.33 159.496 69.1951 55.6681 107.751 GPRESSAVG: 124440 -36.531 -7.49329 -84.855 23.2112 -105.639 150.263 71.4858 46.7101 103.54 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124440 CPU: 375.463, 0.00293562/step Wall: 375.463, 0.00293562/step, 0.000293562 hours remaining, 209.242188 MB of memory in use. ENERGY: 124440 673.7761 1909.3234 1933.3394 97.6090 -216468.2233 19700.8638 100.9773 0.0000 29834.3797 -162217.9547 260.5511 -192052.3344 -162128.8143 262.1529 -75.3709 -47.0862 542030.0512 -12.5585 -12.8764 PRESSURE: 124480 -116.528 -30.7929 165.222 -34.2695 -162.431 -72.5788 258.136 -86.7166 -125.56 GPRESSURE: 124480 -102.354 91.8268 219.089 -33.5984 -131.787 -49.4827 249.934 -103.749 -71.6793 PRESSAVG: 124480 16.428 19.3078 -42.3758 26.3761 32.0812 120.698 42.0648 49.8662 36.8488 GPRESSAVG: 124480 20.7124 20.5886 -37.8425 18.1996 26.052 121.731 39.5665 54.5027 38.0396 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124480 CPU: 375.579, 0.00291603/step Wall: 375.579, 0.00291603/step, 0.000259203 hours remaining, 209.242188 MB of memory in use. ENERGY: 124480 669.4860 1923.2866 1953.6596 108.0481 -216650.3126 19793.7958 98.8810 0.0000 29898.6604 -162204.4951 261.1124 -192103.1555 -162113.5351 261.8616 -134.8399 -101.9401 541801.1137 28.4526 28.2680 PRESSURE: 124520 -117.223 -29.0713 -141.449 6.71643 -299.532 45.9757 -60.3038 28.1778 -110.108 GPRESSURE: 124520 -91.4869 -32.386 -115.144 -38.272 -235.487 -14.978 -78.1251 49.5065 -108.988 PRESSAVG: 124520 14.2624 -52.2993 -201.304 -35.9427 -97.4377 -68.9145 -103.643 -76.4533 39.2498 GPRESSAVG: 124520 12.1002 -45.3393 -189.612 -38.9233 -96.3764 -69.5112 -110.201 -73.9342 39.8289 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124520 CPU: 375.697, 0.00293999/step Wall: 375.697, 0.00293999/step, 0.000228666 hours remaining, 209.242188 MB of memory in use. ENERGY: 124520 688.8887 1880.9823 1920.5309 108.8795 -216451.9541 19618.7724 102.5446 0.0000 29851.3057 -162280.0500 260.6989 -192131.3557 -162196.5916 261.6860 -175.6207 -145.3205 542140.6164 -14.6418 -14.8158 PRESSURE: 124560 -28.1001 63.2375 -78.5253 87.216 44.6769 17.9346 -115.967 -117.682 -169.399 GPRESSURE: 124560 -32.144 60.7283 103.854 78.2406 86.7122 119.017 -193.476 -173.775 -100.475 PRESSAVG: 124560 -74.1804 -60.6886 -96.9147 -21.9788 -62.0946 -28.2822 -83.055 -108.609 114.761 GPRESSAVG: 124560 -76.9218 -64.8333 -102.656 -17.9842 -62.3381 -18.7138 -79.7569 -108.706 116.297 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124560 CPU: 375.814, 0.00292483/step Wall: 375.814, 0.00292483/step, 0.000194989 hours remaining, 209.242188 MB of memory in use. ENERGY: 124560 675.9258 1898.4980 1956.3219 102.6088 -216680.7761 19726.8841 110.1165 0.0000 29956.9195 -162253.5014 261.6212 -192210.4209 -162169.3573 261.8102 -50.9409 -15.3022 541689.8209 -7.1713 -7.6542 PRESSURE: 124600 8.83564 35.9643 3.97497 -44.2788 -5.66757 -140.733 -123.383 -259.555 -226.011 GPRESSURE: 124600 59.6213 47.598 -7.12505 -39.0776 5.43426 -167.891 -188.535 -228.885 -184.274 PRESSAVG: 124600 86.362 74.8936 27.569 47.0925 -70.7127 27.0419 -48.1451 -106.446 2.14195 GPRESSAVG: 124600 83.5218 75.8865 18.1462 50.1363 -63.1506 35.5228 -42.9288 -105.822 -2.39578 TIMING: 124600 CPU: 375.93, 0.00291385/step Wall: 375.93, 0.00291385/step, 0.00016188 hours remaining, 209.242188 MB of memory in use. ENERGY: 124600 675.8097 1876.9237 1934.5716 106.7595 -216353.8811 19644.4407 109.0512 0.0000 29849.8872 -162156.4375 260.6865 -192006.3247 -162068.1543 261.4376 -74.2809 -39.7393 541114.9181 5.9304 5.9918 PRESSURE: 124640 -91.2315 45.7181 267.342 -45.1356 -114.281 184.711 105.135 53.8721 -120.146 GPRESSURE: 124640 -78.7439 119.194 283.883 10.8098 -56.8023 239.332 87.7346 18.8269 -89.8804 PRESSAVG: 124640 127.269 -12.8197 60.1418 -102.418 -76.9345 22.7852 -90.4694 -99.2428 -10.7928 GPRESSAVG: 124640 129.746 -10.7174 56.849 -108.967 -82.1996 2.90768 -90.7098 -101.141 -7.11091 TIMING: 124640 CPU: 376.048, 0.0029394/step Wall: 376.048, 0.0029394/step, 0.00013064 hours remaining, 209.242188 MB of memory in use. ENERGY: 124640 701.4595 1866.6231 1930.6353 108.6011 -216804.7165 19925.7788 113.4606 0.0000 29989.0524 -162169.1056 261.9019 -192158.1580 -162077.9641 261.8031 -108.5527 -75.1422 541273.6429 13.1807 13.4784 PRESSURE: 124680 -98.5346 -8.29782 100.107 -64.3543 -28.6087 -61.7599 -111.827 -133.598 -177.223 GPRESSURE: 124680 8.25233 3.92983 109.998 -107.824 -3.58658 -22.8452 -239.261 -126.875 -198.39 PRESSAVG: 124680 66.8019 63.2189 124.371 -15.1004 -93.4405 86.4573 -60.5722 -37.6224 5.72391 GPRESSAVG: 124680 62.7883 52.0664 132.022 3.09715 -94.8805 102.991 -66.6738 -43.4566 11.9205 TIMING: 124680 CPU: 376.164, 0.00290953/step Wall: 376.164, 0.00290953/step, 9.69844e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 124680 677.3665 1877.5484 1917.4045 106.6429 -216605.7403 19931.4966 105.5091 0.0000 29828.7428 -162161.0295 260.5018 -191989.7722 -162080.1782 261.9547 -101.4555 -64.5747 541760.5687 -6.9716 -6.7239 PRESSURE: 124720 219.031 51.0068 321.822 70.5792 -116.455 -50.5847 96.6201 26.3522 52.2729 GPRESSURE: 124720 188.994 71.1759 252.018 111.704 -17.7246 1.83423 71.7745 84.491 85.6875 PRESSAVG: 124720 125.181 -21.2685 257.631 -29.0479 -81.1533 -61.412 16.8216 -52.1439 -42.8521 GPRESSAVG: 124720 125.661 -19.1976 256.74 -42.8564 -79.7092 -70.0555 24.5023 -52.7252 -46.0706 TIMING: 124720 CPU: 376.28, 0.00288798/step Wall: 376.28, 0.00288798/step, 6.41773e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 124720 688.6273 1920.7377 1924.4034 92.2054 -216862.5219 20006.0823 103.7241 0.0000 29938.1639 -162188.5777 261.4574 -192126.7416 -162099.6417 261.2393 51.6163 85.6522 540944.5130 0.3918 -0.0396 PRESSURE: 124760 100.942 206.591 172.109 214.313 166.836 -191.018 69.8634 -95.1606 -205.591 GPRESSURE: 124760 162.547 188.205 179.52 193.557 175.76 -180.036 36.3847 -65.4056 -166.537 PRESSAVG: 124760 130.056 95.744 181.695 103.121 -84.5847 -40.8291 20.8348 59.9128 -51.7053 GPRESSAVG: 124760 135.732 103.345 179.751 111.876 -86.162 -42.541 21.0867 65.2776 -54.8149 TIMING: 124760 CPU: 376.395, 0.00288873/step Wall: 376.395, 0.00288873/step, 3.2097e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 124760 639.2261 1900.4452 1918.6674 96.6721 -216960.3951 19977.5009 92.6576 0.0000 30130.7542 -162204.4716 263.1394 -192335.2257 -162118.6675 262.3420 20.7289 57.2564 541117.8684 -2.0781 -1.7482 PRESSURE: 124800 10.1959 24.8305 -43.2371 69.0737 -167.12 -41.9845 23.7156 -5.39591 -14.5868 GPRESSURE: 124800 39.1955 -14.0133 8.5514 126.808 -149.028 -120.378 -57.747 -2.53054 22.6761 PRESSAVG: 124800 82.388 119.616 -56.0152 147.047 -18.4374 -128.871 -66.6894 -65.5526 -61.4076 GPRESSAVG: 124800 78.5417 119.938 -53.5756 135.085 -17.699 -132.235 -69.9367 -69.2821 -58.161 TIMING: 124800 CPU: 376.512, 0.00291442/step Wall: 376.512, 0.00291442/step, 0 hours remaining, 209.242188 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: 124800 643.6892 1893.0431 1928.1226 102.0900 -216547.4080 19693.0605 104.2292 0.0000 30039.7976 -162143.3757 262.3450 -192183.1734 -162057.3683 261.5772 -57.1702 -29.0522 542245.9192 0.8477 0.8939 TCL: Setting parameter langevintemp to 267 TCL: Setting parameter langevinpistontemp to 267 TCL: Running for 600 steps PRESSURE: 124800 6.67537 26.642 -45.1382 70.8851 -171.106 -45.0738 21.8143 -8.48514 -18.1977 GPRESSURE: 124800 39.4754 -13.6757 8.2867 127.146 -149.098 -120.837 -58.0119 -2.98951 22.4965 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 643.6892 1893.0431 1928.1226 102.0900 -216547.4082 19693.0606 104.2292 0.0000 30038.9018 -162144.2717 262.3372 -192183.1734 -162058.4477 262.3372 -60.8762 -29.0419 542245.9192 -60.8762 -29.0419 PRESSURE: 124840 -306.959 -75.0308 41.493 -20.26 -67.8473 130.29 142.123 104.521 -164.004 GPRESSURE: 124840 -261.28 -79.5037 41.8177 42.2926 -82.3526 163.955 175.021 190.207 -91.0765 PRESSAVG: 124840 90.6789 -63.5864 -16.7706 -11.911 -225.955 80.702 69.0214 78.2671 87.6127 GPRESSAVG: 124840 89.6679 -72.068 -14.5614 -5.23502 -223.08 89.2545 70.8684 70.9329 84.5874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124840 CPU: 376.636, 0.00294215/step Wall: 376.636, 0.00294215/step, 0.000457667 hours remaining, 209.242188 MB of memory in use. ENERGY: 124840 672.2512 1874.8911 1924.4189 98.3030 -216337.1458 19523.4054 105.7999 0.0000 30025.5919 -162112.4844 262.2210 -192138.0763 -162025.8478 262.1251 -179.6036 -144.9029 542019.8333 -15.8878 -16.2749 PRESSURE: 124880 118.79 177.054 85.5856 216.105 -112.892 -135.962 191.037 -106.782 226.696 GPRESSURE: 124880 127.856 197.705 104.166 178.679 -67.4406 -152.367 125.976 -102.917 261.189 PRESSAVG: 124880 55.2019 66.3581 -32.5351 120.873 -108.725 -89.6258 79.3855 -83.1194 54.845 GPRESSAVG: 124880 51.7005 74.9408 -32.9954 114.612 -102.767 -98.2002 78.2603 -74.2929 51.7988 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124880 CPU: 376.752, 0.00288597/step Wall: 376.752, 0.00288597/step, 0.000416862 hours remaining, 209.242188 MB of memory in use. ENERGY: 124880 690.3605 1895.5591 1921.3573 101.9967 -216504.2249 19781.9092 100.2660 0.0000 29916.3359 -162096.4403 261.2668 -192012.7761 -162009.4655 261.5530 77.5312 107.2015 542067.1278 0.4408 0.2440 PRESSURE: 124920 -171.524 15.0024 -26.1242 70.6834 -434.578 -254.218 69.9603 -233.966 -93.2211 GPRESSURE: 124920 -126.006 14.4375 -67.0035 121.604 -448.621 -219.112 73.3881 -320.581 -15.9212 PRESSAVG: 124920 -7.90776 -7.40715 67.123 34.4818 -195.323 -73.0607 159.675 -53.2961 193.253 GPRESSAVG: 124920 -2.00072 -20.7631 59.2583 46.6056 -201.732 -67.3955 155.684 -61.6674 193.74 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124920 CPU: 376.869, 0.00292135/step Wall: 376.869, 0.00292135/step, 0.000389514 hours remaining, 209.242188 MB of memory in use. ENERGY: 124920 674.2650 1846.0361 1913.6835 93.6278 -216209.4509 19542.1012 106.2540 0.0000 29980.0125 -162053.4709 261.8229 -192033.4834 -161965.8423 261.9868 -233.1075 -196.8494 541919.6067 -3.3258 -3.3310 PRESSURE: 124960 -192.022 26.505 51.1152 75.5157 273.78 8.09578 125.629 -64.2983 -116.251 GPRESSURE: 124960 -105.066 35.5615 84.5202 98.6293 253.491 0.552679 97.5677 -41.5683 -87.9192 PRESSAVG: 124960 -220.613 20.1921 -43.4631 75.9378 -141.011 -28.6602 61.949 -52.4957 171.271 GPRESSAVG: 124960 -217.989 23.2846 -39.2685 72.7964 -141.753 -32.133 67.6162 -38.3724 170.195 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124960 CPU: 376.985, 0.00290885/step Wall: 376.985, 0.00290885/step, 0.000355526 hours remaining, 209.242188 MB of memory in use. ENERGY: 124960 650.3564 1860.3534 1924.2166 99.0169 -216387.4121 19780.5994 95.0539 0.0000 29962.1940 -162015.6214 261.6673 -191977.8154 -161926.0176 261.4612 -11.4976 20.1689 541552.0558 -63.4510 -63.1822 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125000 -146.059 177.541 -103.376 179.586 221.797 -49.0668 -80.0401 -71.3219 -40.9697 GPRESSURE: 125000 -186.999 180.347 -116.663 183.244 278.599 -95.9054 -123.608 14.9326 58.488 PRESSAVG: 125000 -6.66682 25.0557 -7.75656 54.9084 206.637 -16.8475 41.5905 -68.0776 55.4143 GPRESSAVG: 125000 -17.234 26.2915 -8.23738 54.8789 211.823 -10.923 36.8929 -69.0524 60.606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125000 CPU: 377.161, 0.0044072/step Wall: 377.161, 0.0044072/step, 0.000489688 hours remaining, 209.242188 MB of memory in use. ENERGY: 125000 668.6894 1898.6457 1941.7627 97.0891 -216797.2897 20103.5789 108.0179 0.0000 30009.8592 -161969.6468 262.0836 -191979.5061 -161876.5044 261.5881 11.5894 50.0293 541714.2594 85.1283 85.0651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 PRESSURE: 125040 -35.8108 124.408 -14.8329 105.806 -69.6896 50.176 -12.9523 49.4762 -293.917 GPRESSURE: 125040 32.377 108.879 -38.1812 109.07 -64.5478 135.702 -59.7317 -54.4368 -254.173 PRESSAVG: 125040 -11.3461 16.0575 -19.153 -5.00975 10.1789 19.7306 -5.09721 15.6411 13.4829 GPRESSAVG: 125040 1.53017 19.1484 -10.1553 -4.96015 2.047 12.2243 -9.9015 20.4313 8.89328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125040 CPU: 377.28, 0.00297181/step Wall: 377.28, 0.00297181/step, 0.000297181 hours remaining, 209.242188 MB of memory in use. ENERGY: 125040 675.6262 1930.9147 1923.8204 101.0861 -216287.9001 19636.3844 103.3794 0.0000 29931.1055 -161985.5835 261.3958 -191916.6890 -161904.1772 261.7064 -133.1391 -95.4479 541539.5698 4.1053 4.1568 PRESSURE: 125080 -54.4761 -22.3037 30.95 -68.0991 45.0411 13.4648 -90.8374 66.3904 -276.334 GPRESSURE: 125080 -56.9571 23.9876 60.3662 -72.4127 48.7211 12.6931 -114.254 95.4382 -165.535 PRESSAVG: 125080 -11.0209 -32.7923 49.4944 -60.4067 70.2606 115.787 -27.7729 143.882 -0.630395 GPRESSAVG: 125080 -14.5837 -35.2049 43.0687 -54.0353 73.5473 123.623 -19.0465 137.805 1.11935 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125080 CPU: 377.397, 0.00291505/step Wall: 377.397, 0.00291505/step, 0.000259116 hours remaining, 209.242188 MB of memory in use. ENERGY: 125080 661.2277 1916.1904 1927.2294 104.4877 -216597.7178 19751.5953 98.3134 0.0000 30227.9785 -161910.6953 263.9885 -192138.6738 -161826.4501 262.4887 -95.2562 -57.9237 541074.0978 19.5365 20.0277 PRESSURE: 125120 144.614 21.1872 162.438 -44.3258 -18.7888 -72.9865 78.2064 -46.7403 -96.7261 GPRESSURE: 125120 178.509 90.3133 213.298 -77.4297 0.374264 -158.91 36.006 -62.4593 -47.8889 PRESSAVG: 125120 42.5922 82.5689 59.5599 28.1594 34.2229 -1.16488 -29.3195 32.0925 -71.4104 GPRESSAVG: 125120 43.4825 93.0247 65.9379 18.2893 32.9778 1.96572 -34.0561 33.0139 -70.1104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125120 CPU: 377.512, 0.00289676/step Wall: 377.512, 0.00289676/step, 0.000225304 hours remaining, 209.242188 MB of memory in use. ENERGY: 125120 654.3417 1894.6466 1930.5145 93.9956 -216605.6757 19866.9581 107.8590 0.0000 30177.9759 -161879.3844 263.5518 -192057.3602 -161790.0129 262.2907 9.6997 43.6648 540828.2179 1.8016 2.1167 PRESSURE: 125160 149.7 23.5449 200.776 -52.2122 111.448 -71.2159 -0.469717 -143.249 -327.795 GPRESSURE: 125160 194.956 -0.548967 161.949 -89.928 93.8497 -49.4308 23.083 -139.004 -234.929 PRESSAVG: 125160 166.343 -0.453758 236.214 -75.4982 16.2812 -55.2817 94.3022 -78.6139 -207.744 GPRESSAVG: 125160 166.192 -10.9091 223.964 -74.2616 19.0032 -58.0844 96.3207 -85.2295 -210.263 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125160 CPU: 377.628, 0.00288635/step Wall: 377.628, 0.00288634/step, 0.000192423 hours remaining, 209.242188 MB of memory in use. ENERGY: 125160 634.0713 1838.5987 1952.1357 101.7875 -216490.1883 19854.1245 108.2831 0.0000 30143.5116 -161857.6759 263.2508 -192001.1875 -161763.1694 262.7618 -22.2159 17.9589 541014.0391 -8.3732 -8.3559 PRESSURE: 125200 89.4168 -81.0607 56.0656 -79.4017 -105.008 -63.8118 -123.777 -150.561 120.895 GPRESSURE: 125200 124.249 -66.2479 78.8561 -36.5946 -14.1534 -159.063 -194.895 -95.3925 94.6063 PRESSAVG: 125200 49.2129 71.0904 152.196 29.1188 14.156 -63.0605 -44.3099 -142.457 -3.74933 GPRESSAVG: 125200 48.162 67.4536 166.231 28.9454 13.5847 -64.1769 -44.7817 -138.022 -2.3993 TIMING: 125200 CPU: 377.745, 0.00292953/step Wall: 377.745, 0.00292953/step, 0.000162752 hours remaining, 209.242188 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: 125200 701.4899 1912.0062 1937.1759 101.4187 -216418.3893 19838.9929 111.0407 0.0000 29988.6612 -161827.6037 261.8984 -191816.2650 -161748.9494 262.6745 35.1015 68.2341 540422.5713 19.8732 19.7824 PRESSURE: 125240 -116.944 2.54708 288.469 67.8046 -310.74 -198.952 166.315 -219.917 -183.558 GPRESSURE: 125240 -104.625 44.3379 276.739 30.8064 -292.01 -124.129 193.864 -242.888 -107.037 PRESSAVG: 125240 43.8723 -5.84771 174.844 28.0564 -102.175 -59.8874 -0.444489 -124.705 95.0133 GPRESSAVG: 125240 46.4944 -2.84253 160.261 30.4519 -102.304 -55.4521 -0.3875 -129.132 92.2932 TIMING: 125240 CPU: 377.862, 0.00292145/step Wall: 377.862, 0.00292145/step, 0.000129842 hours remaining, 209.242188 MB of memory in use. ENERGY: 125240 665.7333 1903.2894 1937.6687 111.9222 -215774.6261 19194.1601 112.9528 0.0000 30052.7543 -161796.1454 262.4582 -191848.8996 -161713.7691 261.8930 -203.7473 -167.8906 541806.6121 12.2370 12.1613 PRESSURE: 125280 40.0044 -46.375 -43.3715 63.852 -89.1767 -146.673 71.9663 -160.779 93.6825 GPRESSURE: 125280 78.8397 77.5713 -61.5669 28.9753 -19.9114 -187.075 110.639 -154.863 81.1942 PRESSAVG: 125280 -83.7961 -25.3158 149.337 59.3953 -71.508 -116.312 155.476 -147.66 47.38 GPRESSAVG: 125280 -84.6799 -24.7609 158.625 47.8104 -68.8124 -120.299 151.349 -151.087 46.1801 TIMING: 125280 CPU: 377.977, 0.00288694/step Wall: 377.977, 0.00288694/step, 9.62313e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 125280 665.7868 1906.2528 1932.5941 114.3474 -216187.7434 19630.4748 111.5968 0.0000 30101.4966 -161725.1942 262.8839 -191826.6908 -161643.4453 262.5405 14.8367 46.7075 541682.6949 -35.9747 -35.7707 PRESSURE: 125320 163.431 -161.983 -143.81 -65.8727 18.5138 4.10965 24.7443 18.5815 -1.81693 GPRESSURE: 125320 217.583 -203.642 -101.931 -7.9952 34.8345 -46.365 40.7441 75.5457 26.3713 PRESSAVG: 125320 -18.6681 -0.106135 -40.9076 111.283 -11.5097 -72.2267 119.555 -62.8043 45.9212 GPRESSAVG: 125320 -23.8304 -0.808514 -41.412 116.814 -12.3466 -71.5888 124.422 -59.2984 51.9425 TIMING: 125320 CPU: 378.094, 0.00291991/step Wall: 378.094, 0.00291991/step, 6.48869e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 125320 648.2709 1912.7068 1931.4718 97.5169 -216421.9811 19805.5145 109.7712 0.0000 30163.5435 -161753.1854 263.4257 -191916.7289 -161663.3710 262.8331 60.0427 92.9297 541479.4149 5.2478 5.2552 PRESSURE: 125360 208.722 -127.972 -66.83 -98.294 -224.037 97.0277 34.0194 86.0318 82.8486 GPRESSURE: 125360 218.231 -83.5842 -21.2534 -137.315 -175.446 27.9488 -15.5961 112.243 117.117 PRESSAVG: 125360 91.6947 -46.0623 -158.758 25.117 -70.5112 19.1817 -23.223 20.5247 51.7934 GPRESSAVG: 125360 90.3562 -46.7093 -164.338 28.2546 -68.9163 17.6324 -23.4357 26.2127 51.5195 TIMING: 125360 CPU: 378.21, 0.00288934/step Wall: 378.21, 0.00288934/step, 3.21038e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 125360 667.3437 1947.0865 1943.6949 108.8512 -216715.5526 19945.7388 106.9542 0.0000 30248.7029 -161747.1805 264.1694 -191995.8834 -161666.9160 263.9584 22.5114 53.3005 541635.1284 24.3256 24.3198 PRESSURE: 125400 -108.315 31.3714 -160.38 11.4945 -108.834 3.68051 -100.202 20.9601 -169.471 GPRESSURE: 125400 -60.2904 8.10776 -118.42 55.9559 -77.6559 120.341 -159.529 -39.1297 -141.226 PRESSAVG: 125400 27.1447 41.0426 80.1122 43.4424 -18.2471 33.5102 163.646 42.7768 -29.214 GPRESSAVG: 125400 34.4156 40.2206 79.6576 43.6574 -27.3154 35.0773 165.167 34.0011 -27.815 TIMING: 125400 CPU: 378.326, 0.00289695/step Wall: 378.326, 0.00289695/step, 0 hours remaining, 209.242188 MB of memory in use. ENERGY: 125400 642.7445 1938.6016 1926.1899 106.2726 -216361.0814 19791.7912 106.1152 0.0000 30093.8440 -161755.5225 262.8170 -191849.3665 -161670.3940 262.7086 -128.8734 -93.0574 542375.4370 -6.7721 -6.9049 TCL: Setting parameter langevintemp to 268 TCL: Setting parameter langevinpistontemp to 268 TCL: Running for 600 steps PRESSURE: 125400 -108.031 29.3182 -157.985 9.44126 -107.422 4.39118 -97.8075 21.6706 -170.947 GPRESSURE: 125400 -59.2118 7.48109 -118.08 55.3291 -78.5989 119.963 -159.19 -39.5081 -141.55 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 125400 642.7445 1938.6016 1926.1899 106.2726 -216361.0817 19791.7911 106.1152 0.0000 30092.9469 -161756.4199 262.8092 -191849.3668 -161670.7705 262.8092 -128.8001 -93.1201 542375.4370 -128.8001 -93.1201 PRESSURE: 125440 16.6419 63.9705 62.4125 4.43268 -88.1239 5.89747 50.1801 -41.3386 -140.461 GPRESSURE: 125440 69.8473 -3.66452 116.588 66.1097 -13.6461 -38.9986 8.22085 -32.91 -154.627 PRESSAVG: 125440 97.7733 -6.71693 -57.0332 -50.5338 -93.4864 3.4726 -50.3221 -22.1898 -109.793 GPRESSAVG: 125440 95.5624 -14.1631 -49.6233 -57.9629 -86.2013 -3.74252 -51.9402 -14.2117 -115.668 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125440 CPU: 378.448, 0.00289066/step Wall: 378.448, 0.00289066/step, 0.000449659 hours remaining, 209.242188 MB of memory in use. ENERGY: 125440 654.6147 1874.8963 1936.0872 105.7327 -216490.4005 19875.6073 110.7879 0.0000 30210.8438 -161721.8306 263.8388 -191932.6745 -161639.1092 262.7664 -70.6475 -32.8087 542453.9319 -35.1688 -35.4356 PRESSURE: 125480 38.3091 82.5175 -8.03546 77.9866 42.0099 -3.24338 -17.1132 -36.2326 388.446 GPRESSURE: 125480 -8.04551 13.7097 72.4589 173.136 135.543 -8.1245 -70.7887 -8.35859 446.189 PRESSAVG: 125480 58.0601 149.805 62.4449 119.026 44.7302 6.36888 64.2465 -41.3603 -135.494 GPRESSAVG: 125480 51.2934 151.479 55.9917 127.624 43.9762 9.6913 62.1587 -46.461 -127.319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125480 CPU: 378.564, 0.00289861/step Wall: 378.564, 0.00289861/step, 0.000418688 hours remaining, 209.242188 MB of memory in use. ENERGY: 125480 668.5428 1866.6477 1939.6426 107.5920 -216538.3739 20001.8820 106.0993 0.0000 30132.8360 -161715.1314 263.1576 -191847.9674 -161622.2012 262.7135 156.2548 191.2289 542281.6817 -10.9014 -10.6831 PRESSURE: 125520 80.2091 69.5205 -22.9872 64.3698 -7.44787 129.419 -34.0586 134.337 -83.756 GPRESSURE: 125520 82.5894 75.5516 5.23668 10.156 55.4683 34.5745 -65.7381 137.244 -62.5284 PRESSAVG: 125520 11.15 48.2704 37.7638 44.8936 17.3725 99.9799 18.8618 94.382 -92.8454 GPRESSAVG: 125520 16.7357 45.9848 38.0828 52.8824 16.3638 94.232 22.4095 101.042 -99.3051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125520 CPU: 378.68, 0.00289341/step Wall: 378.68, 0.00289341/step, 0.000385788 hours remaining, 209.242188 MB of memory in use. ENERGY: 125520 681.3109 1905.0235 1941.7681 98.5187 -216399.5012 19752.7870 104.4556 0.0000 30230.0263 -161685.6111 264.0063 -191915.6374 -161599.7195 263.1560 -3.6649 25.1764 543599.9629 -21.4409 -22.0686 PRESSURE: 125560 -45.82 118.062 54.5422 131.239 -40.7633 134.745 86.3279 115.266 -418.903 GPRESSURE: 125560 5.25277 140.685 108.53 154.431 -16.7275 92.7445 -11.4708 149.563 -396.551 PRESSAVG: 125560 181.833 108.185 50.9476 107.39 97.5524 -8.722 61.4043 -8.82193 -201.388 GPRESSAVG: 125560 179.503 109.53 56.5058 102.993 98.595 -6.9009 70.8652 -8.06335 -201.361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125560 CPU: 378.795, 0.00289548/step Wall: 378.795, 0.00289548/step, 0.000353892 hours remaining, 209.242188 MB of memory in use. ENERGY: 125560 688.8111 1888.6435 1938.9684 91.7333 -216203.6992 19616.7422 104.1446 0.0000 30155.3925 -161719.2635 263.3545 -191874.6560 -161635.2296 263.6501 -168.4956 -136.0087 543096.8199 25.9991 25.5791 PRESSURE: 125600 109.785 -224.335 26.0236 -202.196 -69.5956 145.875 141.46 76.4058 -138.263 GPRESSURE: 125600 161.357 -141.567 33.5734 -203.526 -78.8089 149.2 159.317 25.248 -73.841 PRESSAVG: 125600 144.202 -27.3093 19.9582 -15.841 -32.1792 87.3232 110.237 26.7256 -165.649 GPRESSAVG: 125600 144.353 -20.9138 23.2413 -13.3292 -29.9124 91.9559 98.561 24.7456 -166.297 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125600 CPU: 378.912, 0.0029123/step Wall: 378.912, 0.0029123/step, 0.000323589 hours remaining, 209.242188 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: 125600 663.4235 1862.6103 1919.3396 100.4716 -216382.0115 19777.2994 102.7983 0.0000 30257.2126 -161698.8562 264.2438 -191956.0688 -161605.1581 262.7523 -32.6915 2.9025 542465.7211 -17.8754 -17.2856 PRESSURE: 125640 159.587 -163.414 32.0465 -120.894 124.121 -88.7744 52.0235 -99.4909 52.0088 GPRESSURE: 125640 174.714 -179.143 -3.67848 28.7814 191.348 -48.4504 76.4701 -143.811 76.8115 PRESSAVG: 125640 104.454 -80.7271 -31.2538 -46.5274 14.5743 104.414 36.0628 65.9673 -110.542 GPRESSAVG: 125640 103.55 -75.0372 -42.7617 -52.0879 13.3405 98.1128 33.3755 65.3445 -107.14 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125640 CPU: 379.029, 0.00292847/step Wall: 379.029, 0.00292847/step, 0.000292847 hours remaining, 209.242188 MB of memory in use. ENERGY: 125640 652.8156 1874.9122 1900.2626 110.9133 -216424.0086 19956.2792 105.7814 0.0000 30129.7296 -161693.3146 263.1304 -191823.0442 -161611.4178 263.6485 111.9059 147.6245 542663.4499 2.8289 3.2504 PRESSURE: 125680 -232.617 -71.769 310.582 -25.0412 -226.505 -201.386 220.8 -190.456 -110.845 GPRESSURE: 125680 -190.556 -56.6678 273.658 -10.5722 -217.861 -207.204 161.646 -159.457 -56.8406 PRESSAVG: 125680 62.3109 38.8227 180.616 89.0893 -87.2403 -90.9332 149.962 -88.0817 -6.01221 GPRESSAVG: 125680 59.5219 25.8986 192.118 90.7153 -83.3022 -90.1543 153.235 -85.7051 -7.80775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125680 CPU: 379.145, 0.00289275/step Wall: 379.145, 0.00289275/step, 0.000257134 hours remaining, 209.242188 MB of memory in use. ENERGY: 125680 701.1006 1882.7621 1933.4915 105.0142 -216013.9621 19578.2597 110.2656 0.0000 30040.9012 -161662.1671 262.3547 -191703.0683 -161571.2512 262.4080 -189.9890 -155.0859 543476.4761 -10.3139 -10.5294 PRESSURE: 125720 83.8322 109.189 327.969 148.015 -58.8519 -46.3753 248.038 22.3479 355.095 GPRESSURE: 125720 63.336 169.716 346.424 102.125 7.5858 -112.118 197.147 52.8298 405.998 PRESSAVG: 125720 -74.4367 -21.0291 164.472 28.1595 -114.028 -183.948 56.6176 -150.807 209.528 GPRESSAVG: 125720 -75.999 -13.1267 153.464 26.6246 -118.588 -178.45 58.5186 -161.056 215.634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125720 CPU: 379.26, 0.00288496/step Wall: 379.26, 0.00288496/step, 0.000224386 hours remaining, 209.242188 MB of memory in use. ENERGY: 125720 658.0524 1885.8920 1926.7036 98.1873 -216372.6056 19822.1599 108.2312 0.0000 30248.4897 -161624.8896 264.1676 -191873.3792 -161531.6433 262.4956 126.6918 158.9734 542985.1012 7.0213 7.0159 PRESSURE: 125760 63.0592 117.471 -45.7475 85.7137 281.776 -295.584 -93.8095 -149.998 106.609 GPRESSURE: 125760 114.984 139.132 -91.4376 132.736 297.412 -239.55 -136.286 -156.827 138.325 PRESSAVG: 125760 17.3247 140.84 191.613 154.192 -38.8823 -239.362 122.739 -125.068 74.5093 GPRESSAVG: 125760 21.513 136.922 190.607 147.52 -41.4668 -240.415 126.211 -125.44 72.8011 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125760 CPU: 379.376, 0.00289533/step Wall: 379.376, 0.00289533/step, 0.000193022 hours remaining, 209.242188 MB of memory in use. ENERGY: 125760 698.2794 1859.9518 1934.6891 98.1865 -216150.2715 19955.2399 105.8220 0.0000 30036.3617 -161461.7410 262.3150 -191498.1027 -161369.9518 262.6267 150.4816 183.5737 542997.3810 17.6506 17.6158 PRESSURE: 125800 -4.15194 97.7803 112.72 5.57785 -114.752 -78.4278 116.556 52.1404 -22.0102 GPRESSURE: 125800 74.5842 80.9917 -20.4776 -5.57651 -45.0599 -18.1761 213.153 68.6421 -62.8242 PRESSAVG: 125800 25.1392 176.812 35.0596 104.19 -8.75955 -189.664 13.1046 -53.3104 44.3819 GPRESSAVG: 125800 28.0931 172.65 36.9311 109.593 -6.50864 -184.37 10.4481 -52.657 39.7826 TIMING: 125800 CPU: 379.491, 0.0028858/step Wall: 379.491, 0.00288581/step, 0.000160323 hours remaining, 209.242188 MB of memory in use. ENERGY: 125800 699.1511 1861.3972 1924.4035 104.9609 -216108.8940 19801.8518 105.1873 0.0000 30116.0812 -161495.8610 263.0112 -191611.9422 -161402.8621 262.6945 -46.9715 -11.0999 542888.3163 20.2538 20.4557 PRESSURE: 125840 114.699 124.427 38.0629 32.0043 195.07 -272.466 31.0574 -206.159 -255.151 GPRESSURE: 125840 159.391 147.711 16.8342 72.1536 251.711 -346.447 7.06187 -224.628 -251.411 PRESSAVG: 125840 118.98 158.31 162.145 59.5301 -35.7759 -206.942 179.57 -115.131 -87.2085 GPRESSAVG: 125840 122.798 167.355 152.996 62.4303 -35.1373 -215.278 188.657 -96.2159 -91.3787 TIMING: 125840 CPU: 379.608, 0.00290599/step Wall: 379.608, 0.00290599/step, 0.000129155 hours remaining, 209.242188 MB of memory in use. ENERGY: 125840 642.9211 1839.3852 1923.0761 112.6472 -216432.7776 19955.7865 100.9754 0.0000 30433.7263 -161424.2597 265.7853 -191857.9860 -161331.5162 264.6027 18.2059 53.2304 543212.1586 -1.3349 -1.2393 PRESSURE: 125880 4.37228 -29.2187 -26.4143 -109.393 81.0471 -25.7364 -81.9414 27.3803 -271.334 GPRESSURE: 125880 74.3471 -47.8105 -23.2525 -69.8783 66.949 -82.5118 -88.0498 -52.7873 -230.328 PRESSAVG: 125880 120.708 79.2017 13.3045 -10.0053 192.69 -79.433 -15.0085 -25.9778 -258.755 GPRESSAVG: 125880 115.571 80.9865 17.6494 -4.18197 198.348 -81.6451 -14.1324 -36.3783 -259.15 TIMING: 125880 CPU: 379.724, 0.00291499/step Wall: 379.724, 0.00291499/step, 9.71663e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 125880 659.0777 1889.5548 1928.5778 89.0985 -216138.3564 19760.7350 103.3044 0.0000 30314.6279 -161393.3803 264.7452 -191708.0083 -161302.4584 264.3874 -61.9715 -29.6772 543169.9925 18.2142 18.2565 PRESSURE: 125920 325.38 136.213 357.223 84.3707 104.254 138.049 239.859 156.528 -240.219 GPRESSURE: 125920 294.404 100.822 341.006 13.5514 197.065 198.797 248.832 82.215 -199.663 PRESSAVG: 125920 112.417 133.554 137.652 66.0417 93.9538 21.5013 45.4215 57.4878 -200.788 GPRESSAVG: 125920 112.891 128.457 140.682 55.0111 91.4182 24.5614 37.3446 57.2122 -198.752 TIMING: 125920 CPU: 379.842, 0.0029376/step Wall: 379.842, 0.0029376/step, 6.528e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 125920 683.7237 1915.6924 1926.0556 100.1335 -216584.3493 20013.5781 114.7389 0.0000 30429.5783 -161400.8488 265.7491 -191830.4270 -161305.9265 264.7001 63.1383 97.2688 542656.6274 1.8609 1.8523 PRESSURE: 125960 2.1028 29.3491 305.513 40.9721 6.77236 4.06537 168.85 -74.2126 198.397 GPRESSURE: 125960 63.9858 103.045 332.667 83.2283 23.8091 -24.3554 179.11 0.849576 221.777 PRESSAVG: 125960 183.545 65.956 368.578 47.3642 -16.2383 155.827 250.51 126.453 -53.4078 GPRESSAVG: 125960 181.83 72.389 373.902 45.2936 -16.5211 160.88 239.164 124.603 -52.2411 TIMING: 125960 CPU: 379.958, 0.00289469/step Wall: 379.958, 0.00289469/step, 3.21633e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 125960 675.7324 1901.0698 1929.8386 114.5931 -216430.0670 19957.6349 120.2069 0.0000 30257.6343 -161473.3569 264.2474 -191730.9912 -161393.6682 264.1522 69.0906 103.1908 542757.9425 37.9665 37.6893 PRESSURE: 126000 93.6839 34.3908 166.063 92.2184 -52.5213 379.784 13.3874 293.09 -15.0485 GPRESSURE: 126000 74.7942 87.4082 204.679 100.193 24.3277 342.223 -83.1343 303.773 11.227 PRESSAVG: 126000 11.6439 -54.7419 143.409 -6.37499 -37.0926 183.503 -13.7355 87.6482 -2.04482 GPRESSAVG: 126000 11.8026 -58.4896 142.387 -7.60555 -38.5601 183.172 -7.70559 84.8001 -0.552369 TIMING: 126000 CPU: 380.075, 0.00294212/step Wall: 380.075, 0.00294212/step, 0 hours remaining, 209.242188 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: 126000 676.8188 1895.5994 1959.2467 117.7032 -216221.1530 19840.1257 104.4560 0.0000 30174.2545 -161452.9487 263.5193 -191627.2031 -161368.2034 264.1192 8.7047 36.7830 542681.8336 -9.1645 -9.1033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES 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 91.0385 37.5015 165.225 95.3294 -56.8564 377.853 12.549 291.158 -14.1944 GPRESSURE: 126000 74.97 86.8332 204.058 99.618 23.406 341.93 -83.7551 303.48 11.101 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 676.8188 1895.5994 1959.2467 117.7032 -216221.1532 19840.1257 104.4560 0.0000 30173.3595 -161453.8439 263.5115 -191627.2034 -161365.7686 263.5115 6.6626 36.4923 542681.8336 6.6626 36.4923 PRESSURE: 126040 269.854 -33.8289 292.958 -36.2237 -33.7372 127.045 158.677 27.2052 -192.766 GPRESSURE: 126040 304.028 -100.148 238.36 -31.8821 12.2033 59.1415 187.224 24.9238 -182.193 PRESSAVG: 126040 103.681 48.8826 177.684 70.1205 60.7766 157.887 30.0317 68.0562 -126.76 GPRESSAVG: 126040 102.597 48.4849 173.749 72.9994 62.3545 154.171 40.3484 71.124 -127.767 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126040 CPU: 380.217, 0.00295448/step Wall: 380.217, 0.00295449/step, 0.000459587 hours remaining, 209.242188 MB of memory in use. ENERGY: 126040 640.1778 1894.0165 1941.1915 108.9970 -216084.6772 19735.8056 105.5358 0.0000 30202.1268 -161456.8262 263.7627 -191658.9530 -161367.9340 263.9314 14.4503 44.6797 543537.6994 12.5658 12.3946 PRESSURE: 126080 -239.569 70.6492 -25.5874 -1.85194 -38.3347 299.1 -74.0434 207.763 -259.288 GPRESSURE: 126080 -222.538 -8.24793 -82.7491 54.2168 22.73 219.22 -24.1478 247.937 -241.639 PRESSAVG: 126080 44.7692 10.6139 16.9355 -31.3784 125.798 175.416 -78.5046 62.6866 -114.61 GPRESSAVG: 126080 48.2173 12.4195 22.3499 -25.9448 123.096 174.548 -85.4063 63.5067 -115.749 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126080 CPU: 380.336, 0.00296977/step Wall: 380.336, 0.00296977/step, 0.000428967 hours remaining, 209.242188 MB of memory in use. ENERGY: 126080 689.7935 1875.2336 1958.1844 105.6610 -216098.5065 19692.1351 107.3643 0.0000 30250.7012 -161419.4335 264.1869 -191670.1346 -161340.6106 264.1929 -179.0639 -147.1492 544064.5218 18.6527 18.5213 PRESSURE: 126120 -325.464 34.4597 -5.80805 -108.266 -61.7876 74.3028 84.6169 33.9097 402.34 GPRESSURE: 126120 -221.89 46.2906 -93.8116 -33.8091 -38.8878 72.1937 153.563 -52.9897 366.863 PRESSAVG: 126120 -67.8492 171.202 -4.20506 63.4316 111.733 86.7544 20.8532 33.9617 -9.3355 GPRESSAVG: 126120 -67.1814 173.439 -13.3161 55.889 111.832 84.6876 13.7327 35.2786 -10.3769 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126120 CPU: 380.454, 0.00293637/step Wall: 380.454, 0.00293637/step, 0.000391516 hours remaining, 209.242188 MB of memory in use. ENERGY: 126120 667.9789 1931.0934 1926.3338 102.3413 -216401.5422 20075.1147 120.5771 0.0000 30194.1362 -161383.9667 263.6929 -191578.1030 -161296.6674 263.8985 5.0292 35.3616 544257.6783 11.5163 11.4247 PRESSURE: 126160 -224.366 23.7246 -35.488 -26.6681 0.697306 110.167 39.383 103.662 -245.53 GPRESSURE: 126160 -184.805 -1.79472 -79.4218 -69.668 48.9579 101.731 60.6502 129.341 -232.759 PRESSAVG: 126160 -87.6194 83.1935 -53.8976 -27.115 54.6039 126.69 35.0742 92.8128 20.7293 GPRESSAVG: 126160 -92.5489 82.2634 -53.136 -20.5577 57.4824 124.992 37.4275 90.8758 23.0966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126160 CPU: 380.569, 0.00289288/step Wall: 380.569, 0.00289288/step, 0.000353574 hours remaining, 209.242188 MB of memory in use. ENERGY: 126160 671.9916 1840.8777 1941.3869 96.0801 -215685.3794 19525.0265 107.5046 0.0000 30116.6734 -161385.8386 263.0164 -191502.5120 -161297.0989 263.5349 -156.3996 -122.8688 544113.4644 -4.0954 -3.9900 PRESSURE: 126200 -7.94019 18.3549 51.5965 45.9677 132.977 79.0234 65.5352 153.344 111.78 GPRESSURE: 126200 41.1346 127.495 92.8634 -11.578 152.932 44.8723 80.3035 176.523 142.558 PRESSAVG: 126200 23.2044 -11.3212 -49.1242 -11.4652 -40.9002 84.9142 1.44958 113.339 6.09557 GPRESSAVG: 126200 27.8078 -9.66777 -45.6243 -12.3251 -40.5014 86.2855 10.8526 115.497 1.07582 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126200 CPU: 380.686, 0.00291803/step Wall: 380.686, 0.00291803/step, 0.000324226 hours remaining, 209.242188 MB of memory in use. ENERGY: 126200 660.7436 1952.3237 1941.7251 105.5413 -216445.7492 20134.3866 102.7377 0.0000 30222.0239 -161326.2674 263.9365 -191548.2913 -161239.2670 263.5316 78.9387 112.2083 543391.8257 -3.8667 -3.8726 PRESSURE: 126240 7.31656 -118.156 27.4573 13.4876 52.1449 -16.3997 24.2943 71.4243 -188.519 GPRESSURE: 126240 39.7762 -53.059 67.0973 -46.7246 124.537 4.7709 -26.2197 91.2831 -195.088 PRESSAVG: 126240 3.17322 -83.6018 126.049 -1.0917 1.957 -7.75934 106.183 94.6129 -79.6939 GPRESSAVG: 126240 -0.0406209 -96.459 131.061 -2.01204 5.69559 -11.3076 111.434 95.6839 -80.054 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126240 CPU: 380.802, 0.0028971/step Wall: 380.802, 0.00289711/step, 0.000289711 hours remaining, 209.242188 MB of memory in use. ENERGY: 126240 639.6164 1878.1483 1957.4322 101.8935 -216380.5080 19880.8993 109.8413 0.0000 30528.3865 -161284.2904 266.6120 -191812.6769 -161195.6989 264.2749 -43.0191 -10.2582 543960.3562 -24.8546 -24.7997 PRESSURE: 126280 -55.4666 10.3487 -98.1869 172.203 -95.3406 -118.653 -54.7464 -44.823 -260.266 GPRESSURE: 126280 -36.9226 -16.708 -52.9855 119.274 -51.7916 -105.384 -48.8241 -130.167 -228.144 PRESSAVG: 126280 84.203 -61.7339 -77.1748 88.4789 13.5678 -64.4524 -43.7245 9.23236 -97.8108 GPRESSAVG: 126280 83.2621 -54.4387 -90.4088 86.2611 10.1293 -56.9238 -44.9042 4.17599 -94.8689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126280 CPU: 380.918, 0.00290849/step Wall: 380.918, 0.00290849/step, 0.000258532 hours remaining, 209.242188 MB of memory in use. ENERGY: 126280 689.4393 1903.7564 1961.2620 110.9108 -216255.7521 19785.8321 112.3397 0.0000 30478.8851 -161213.3266 266.1797 -191692.2116 -161126.7426 265.5719 -137.0243 -105.6195 543914.9752 -0.0133 -0.4925 PRESSURE: 126320 104.424 -251.655 53.9349 -108.764 18.3772 -5.41975 97.7833 74.5633 99.3859 GPRESSURE: 126320 133.015 -293.382 22.1557 -133.577 92.0836 -52.0814 193.245 105.997 89.6624 PRESSAVG: 126320 115.81 -151.435 -103.195 3.7828 3.69219 -100.142 -48.3026 -26.4877 -79.0345 GPRESSAVG: 126320 117.418 -149.863 -81.5205 10.4867 1.89719 -98.7209 -63.8522 -27.1937 -79.5611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126320 CPU: 381.034, 0.00288642/step Wall: 381.034, 0.00288642/step, 0.000224499 hours remaining, 209.242188 MB of memory in use. ENERGY: 126320 682.3815 1844.0251 1967.6231 105.6818 -216003.9118 19913.9457 112.7777 0.0000 30220.8830 -161156.5939 263.9265 -191377.4769 -161070.5467 265.5331 74.0623 104.9204 544579.0180 13.4891 13.2512 PRESSURE: 126360 51.2427 20.0538 4.86436 121.715 -10.4413 3.60288 -12.2648 -32.3987 159.374 GPRESSURE: 126360 27.1424 62.4234 -36.1706 134.534 14.0519 60.9313 3.1461 -38.966 256.782 PRESSAVG: 126360 8.02479 -116.575 53.2205 10.3095 -39.6332 -60.3828 60.4276 -28.514 43.9004 GPRESSAVG: 126360 4.82539 -115.37 45.9714 6.19551 -39.8572 -56.1682 58.6448 -27.5767 46.5044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126360 CPU: 381.15, 0.00289703/step Wall: 381.15, 0.00289703/step, 0.000193135 hours remaining, 209.242188 MB of memory in use. ENERGY: 126360 625.0106 1914.5797 1950.9603 108.0736 -215957.1243 19755.9102 107.4414 0.0000 30400.8554 -161094.2930 265.4982 -191495.1485 -161002.1406 264.6951 66.7250 99.3255 544548.5384 4.0973 3.8242 PRESSURE: 126400 53.2073 -87.0053 -12.7835 -50.8506 60.9535 159.319 -57.1392 132.3 139.396 GPRESSURE: 126400 51.1415 -13.9461 -78.2509 -40.1822 123.301 150.175 -30.6569 26.5821 181.063 PRESSAVG: 126400 -108.907 -37.5748 36.0612 26.2499 26.2179 41.6902 3.14962 3.57379 160.64 GPRESSAVG: 126400 -108.468 -35.6094 34.411 16.8656 26.3191 32.7902 7.96108 1.86119 160.076 TIMING: 126400 CPU: 381.266, 0.00290995/step Wall: 381.266, 0.00290995/step, 0.000161664 hours remaining, 209.242188 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: 126400 613.2999 1908.7302 1938.7359 101.2270 -216141.0203 19897.6752 101.9519 0.0000 30510.0888 -161069.3113 266.4522 -191579.4002 -160978.3636 265.3066 84.5188 118.5019 543491.8367 25.9837 25.9758 PRESSURE: 126440 -325.183 -24.9049 62.7233 -61.3518 -5.28195 -141.076 29.0873 -79.6489 182.004 GPRESSURE: 126440 -309.818 -45.1037 98.1114 -13.2418 104.859 -97.8433 7.93105 -117.663 154.15 PRESSAVG: 126440 -118.237 -5.04572 50.2201 -14.0466 56.6978 -38.174 20.7138 -25.792 90.9424 GPRESSAVG: 126440 -115.557 -11.0987 53.8965 -2.27776 57.3994 -39.1415 22.2126 -24.6352 87.8025 TIMING: 126440 CPU: 381.383, 0.0029172/step Wall: 381.383, 0.0029172/step, 0.000129653 hours remaining, 209.242188 MB of memory in use. ENERGY: 126440 642.8198 1927.0327 1949.4680 114.5100 -215971.0295 19723.5673 106.2851 0.0000 30553.1256 -160954.2209 266.8280 -191507.3466 -160863.6641 266.0187 -49.4869 -16.9365 543580.4440 9.8012 9.8816 PRESSURE: 126480 -156.441 82.1428 -76.876 44.7954 -341.356 -45.5647 -147.643 17.4776 -50.376 GPRESSURE: 126480 -95.6465 -16.8604 -69.9635 108.31 -337.78 41.1665 -152.983 -111.7 -12.4003 PRESSAVG: 126480 -94.3789 33.0126 53.6111 -1.02946 -85.8021 -215.69 -10.4128 -139.172 17.4467 GPRESSAVG: 126480 -96.004 21.2384 61.1586 10.3734 -80.6919 -212.716 -15.0828 -138.776 12.7691 TIMING: 126480 CPU: 381.499, 0.00290873/step Wall: 381.499, 0.00290873/step, 9.69575e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 126480 633.6338 1904.5841 1964.9497 110.8005 -215679.2277 19512.0271 103.3794 0.0000 30487.9396 -160961.9135 266.2588 -191449.8531 -160874.3304 266.1719 -182.7242 -148.6088 544152.9666 -54.2448 -54.6423 PRESSURE: 126520 -9.76329 97.0897 12.4241 17.6934 122.342 -69.9438 14.0284 -64.561 156.044 GPRESSURE: 126520 14.7995 20.2109 -99.4079 42.3484 179.256 -97.4684 81.725 -32.6993 183.553 PRESSAVG: 126520 5.82719 8.64201 -75.9902 -46.0251 -37.3529 -122.924 -96.5614 -87.1597 14.5252 GPRESSAVG: 126520 5.53873 21.8644 -90.2603 -55.4773 -44.0635 -128.699 -84.3519 -85.4929 20.8888 TIMING: 126520 CPU: 381.616, 0.00291258/step Wall: 381.616, 0.00291258/step, 6.4724e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 126520 644.7145 1909.2837 1976.7061 102.2624 -215741.0343 19881.2254 100.7711 0.0000 30294.1102 -160831.9609 264.5660 -191126.0711 -160743.7031 265.6459 89.5409 125.8695 542792.9086 -5.6668 -5.8787 PRESSURE: 126560 -21.5172 -6.81106 -28.8846 -86.6686 -152.276 -38.9281 -28.9347 -69.8121 277.343 GPRESSURE: 126560 52.4722 -120.961 17.7119 15.0858 -128.056 -63.8589 14.3956 -35.6516 291.613 PRESSAVG: 126560 42.8307 184.741 67.6057 91.7211 7.55922 15.8801 65.6455 8.1572 170.17 GPRESSAVG: 126560 46.2325 179.153 70.8007 88.7419 0.959528 14.6515 61.5499 12.3426 172.762 TIMING: 126560 CPU: 381.733, 0.00292788/step Wall: 381.733, 0.00292788/step, 3.2532e-05 hours remaining, 209.242188 MB of memory in use. ENERGY: 126560 667.5982 1877.7435 1962.0213 108.2098 -215502.2930 19684.8595 98.2440 0.0000 30258.4933 -160845.1235 264.2549 -191103.6168 -160752.5621 265.0567 34.5167 72.0095 543038.6448 73.5201 73.3181 PRESSURE: 126600 32.4655 61.3513 -17.8154 61.5748 -141.896 159.887 41.5127 101.251 -275.773 GPRESSURE: 126600 33.0178 127.265 -115.816 -66.7848 -72.1921 207.925 69.6953 78.9897 -231.091 PRESSAVG: 126600 51.8166 37.0289 23.9938 -7.15883 -128.409 54.4681 57.1721 0.687784 -30.9135 GPRESSAVG: 126600 51.8399 44.0997 27.5463 -20.4917 -123.815 55.2138 56.2881 -3.75713 -35.7228 TIMING: 126600 CPU: 381.85, 0.0029216/step Wall: 381.85, 0.0029216/step, 0 hours remaining, 209.242188 MB of memory in use. ENERGY: 126600 667.2375 1903.9933 1967.7607 111.9299 -215494.7220 19437.7338 101.8073 0.0000 30530.7068 -160773.5526 266.6323 -191304.2594 -160681.4838 265.1933 -128.4013 -90.0883 543011.7632 -35.8352 -35.8994 TCL: Setting parameter langevintemp to 270 TCL: Setting parameter langevinpistontemp to 270 TCL: Running for 600 steps PRESSURE: 126600 38.2321 61.8493 -16.6781 62.0727 -140.266 162.436 42.6497 103.799 -271.443 GPRESSURE: 126600 34.0759 127.823 -116.419 -66.2273 -71.6807 207.45 69.0917 78.5145 -231.114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 126600 667.2375 1903.9933 1967.7607 111.9299 -215494.7219 19437.7338 101.8073 0.0000 30529.8013 -160774.4580 266.6243 -191304.2593 -160689.3410 266.6243 -124.4922 -89.5728 543011.7632 -124.4922 -89.5728 PRESSURE: 126640 103.185 45.0478 -125.347 90.0482 -56.7211 -176.803 -50.2129 -217.572 345.863 GPRESSURE: 126640 165.729 111.771 -146.819 109.062 -0.0744257 -114.03 -71.6155 -232.105 328.11 PRESSAVG: 126640 58.6108 -38.404 -39.2782 -1.96675 0.774397 18.7045 22.4384 -21.3234 -54.2838 GPRESSAVG: 126640 51.8233 -37.6292 -52.4185 3.33396 5.98435 29.1396 29.2007 -24.8284 -53.1421 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126640 CPU: 381.973, 0.00292352/step Wall: 381.973, 0.00292352/step, 0.000454769 hours remaining, 209.242188 MB of memory in use. ENERGY: 126640 696.2952 1872.9077 1947.9579 106.3842 -215799.0470 19985.1391 113.6619 0.0000 30384.0720 -160692.6289 265.3517 -191076.7010 -160608.7814 266.0466 130.7756 164.5881 542815.1703 1.7005 1.5552 PRESSURE: 126680 -145.356 -34.215 -100.81 44.9822 -304.042 -90.2209 8.60896 -131.382 -50.5926 GPRESSURE: 126680 -124.083 -38.1256 -140.059 6.54741 -287.713 -153.592 -40.5791 -145.07 21.9881 PRESSAVG: 126680 135.743 16.8176 -62.2021 74.295 -72.2941 -73.851 42.1073 -138.964 26.4363 GPRESSAVG: 126680 139.598 18.2508 -52.3508 79.5599 -73.9549 -77.0199 29.7996 -128.217 24.8469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126680 CPU: 382.089, 0.00289702/step Wall: 382.089, 0.00289702/step, 0.000418458 hours remaining, 209.242188 MB of memory in use. ENERGY: 126680 643.1649 1879.5606 1959.0364 99.4750 -215435.4462 19522.8429 118.2061 0.0000 30546.6991 -160666.4612 266.7719 -191213.1603 -160576.4266 266.0037 -166.6635 -129.9361 543794.3113 29.9617 30.1633 PRESSURE: 126720 -94.7277 66.4034 83.9789 104.785 -250.905 157.066 194.451 116.116 -239.54 GPRESSURE: 126720 -62.5332 -11.5489 21.3334 201.409 -237.084 182.75 229.194 74.7249 -177.98 PRESSAVG: 126720 -74.7509 -36.4331 -80.9892 35.1751 -171.275 155.287 24.7887 126.26 -68.4969 GPRESSAVG: 126720 -72.5432 -40.346 -81.4632 30.8319 -175.716 151.2 26.9291 121.372 -66.582 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126720 CPU: 382.205, 0.00289732/step Wall: 382.205, 0.00289732/step, 0.00038631 hours remaining, 209.242188 MB of memory in use. ENERGY: 126720 686.1416 1943.8891 1963.3086 94.5662 -215340.0869 19503.6170 121.0906 0.0000 30458.4841 -160568.9897 266.0015 -191027.4739 -160485.6374 265.8168 -195.0577 -159.1989 544041.6882 -104.8409 -104.9471 PRESSURE: 126760 -15.1224 -24.319 -135.407 -31.6088 -255.735 65.7515 -9.17308 87.8494 -124.764 GPRESSURE: 126760 0.0501929 -29.7087 -219.969 -111.828 -207.319 138.334 33.0072 43.7747 -82.4513 PRESSAVG: 126760 30.8173 -58.9339 -78.8668 -45.5882 -12.5402 57.8335 54.8232 49.0026 0.572823 GPRESSAVG: 126760 29.465 -55.4247 -82.5107 -47.3919 -10.9054 58.1699 61.592 50.9702 0.876728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126760 CPU: 382.321, 0.0028962/step Wall: 382.321, 0.0028962/step, 0.00035398 hours remaining, 209.242188 MB of memory in use. ENERGY: 126760 649.2966 1908.8030 1969.6885 105.4571 -215532.5279 19630.1201 107.5637 0.0000 30536.7874 -160624.8116 266.6854 -191161.5990 -160541.4417 266.9700 -131.8735 -96.5734 543843.7841 6.2833 6.4788 PRESSURE: 126800 172.637 24.9944 -83.8176 -6.06732 16.6056 -162.715 -56.6536 -107.153 -118.398 GPRESSURE: 126800 214.544 49.203 -45.9582 -25.5835 52.2733 -212.747 -68.5058 68.1719 -103.225 PRESSAVG: 126800 -9.49626 31.0387 -97.3677 6.37919 -125.903 -43.4386 -14.4447 -10.4642 100.594 GPRESSAVG: 126800 -11.0336 29.5725 -89.6276 11.2877 -120.298 -44.5412 -16.0342 -7.08868 95.1186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126800 CPU: 382.435, 0.00286242/step Wall: 382.435, 0.00286242/step, 0.000318047 hours remaining, 209.242188 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: 126800 652.7388 1917.4051 1981.5358 106.2074 -215753.2325 19905.2806 104.3171 0.0000 30436.6013 -160649.1462 265.8104 -191085.7475 -160561.6717 266.9755 23.6150 54.5307 544575.3935 -11.6017 -12.0709 PRESSURE: 126840 -148.649 -50.6294 -28.5734 -59.1118 241.496 -64.5072 -58.2386 25.0338 92.3868 GPRESSURE: 126840 -105.167 -46.9632 32.2396 -29.4318 236.297 -111.841 17.8491 75.2136 161.482 PRESSAVG: 126840 75.2998 -44.4103 23.8637 -62.309 86.103 -119 17.369 -32.04 -62.6656 GPRESSAVG: 126840 76.8175 -47.8103 16.8992 -59.2246 81.2595 -116.857 16.1938 -40.1437 -57.0692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126840 CPU: 382.551, 0.00288707/step Wall: 382.551, 0.00288707/step, 0.000288707 hours remaining, 209.242188 MB of memory in use. ENERGY: 126840 689.4748 1925.3677 1988.6832 117.5836 -215527.4455 19789.2782 108.9077 0.0000 30362.2995 -160545.8508 265.1615 -190908.1503 -160458.7349 267.0119 61.7447 97.5374 543819.3061 32.9124 33.6693 PRESSURE: 126880 180.448 4.27405 -85.3004 -12.5479 -42.0507 -179.043 -181.519 -173.873 -44.7195 GPRESSURE: 126880 175.488 -57.4774 -101.638 33.3889 20.9014 -160.181 -103.458 -145.491 -19.8601 PRESSAVG: 126880 -74.1303 -22.3085 41.0442 -39.5276 55.6281 -84.6888 -33.6105 -31.0775 80.3459 GPRESSAVG: 126880 -72.6141 -27.519 40.077 -35.0186 56.9604 -80.9428 -33.0646 -36.8083 76.7443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126880 CPU: 382.666, 0.00287648/step Wall: 382.666, 0.00287648/step, 0.000255687 hours remaining, 209.242188 MB of memory in use. ENERGY: 126880 668.4343 1917.6218 1958.1171 109.2284 -215803.8613 19896.4995 112.8338 0.0000 30641.6531 -160499.4732 267.6012 -191141.1263 -160408.6614 266.0966 31.2258 58.8431 544279.6718 20.6146 20.3635 PRESSURE: 126920 26.3994 112.671 131.033 106.086 -116.038 -171.465 54.0581 -191.988 31.0903 GPRESSURE: 126920 103.861 148.848 160.955 167.373 -107.974 -211.59 18.0549 -166.239 52.851 PRESSAVG: 126920 131.681 0.401886 -12.9529 -2.4245 -130.879 -103.915 -93.1277 -113.562 -19.1902 GPRESSAVG: 126920 123.414 4.16783 -14.4712 -3.62792 -129.084 -105.684 -86.9699 -110.933 -12.5492 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126920 CPU: 382.782, 0.00290853/step Wall: 382.782, 0.00290853/step, 0.000226219 hours remaining, 209.242188 MB of memory in use. ENERGY: 126920 652.7309 1934.3672 1923.1939 98.9711 -215372.9448 19706.4704 104.0068 0.0000 30475.4401 -160477.7644 266.1496 -190953.2045 -160384.8411 267.1137 -19.5159 16.2458 544435.2513 -6.1292 -6.0730 PRESSURE: 126960 -123.74 41.6276 3.59956 68.3202 -267.027 -62.4271 -146.321 -95.2639 -51.6545 GPRESSURE: 126960 -101.937 36.1312 7.49502 86.0309 -207.421 -27.4753 -89.3788 -105.85 -28.9243 PRESSAVG: 126960 83.397 37.6353 -3.43196 45.638 -141.274 -160.449 -112.097 -192.576 112.746 GPRESSAVG: 126960 90.7051 29.1337 5.37722 54.8711 -139.672 -164.057 -117.863 -186.914 104.574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126960 CPU: 382.899, 0.00291179/step Wall: 382.899, 0.00291179/step, 0.000194119 hours remaining, 209.242188 MB of memory in use. ENERGY: 126960 696.7242 1933.1565 1955.6639 86.8843 -215217.5527 19426.3864 99.1326 0.0000 30566.2609 -160453.3439 266.9428 -191019.6048 -160366.1634 267.0678 -147.4736 -112.7609 543904.2506 18.2898 18.5359 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES PRESSURE: 127000 -11.1189 -20.4421 171.945 28.7537 -482.135 -26.0872 -20.9559 -71.5941 115.761 GPRESSURE: 127000 -1.98072 4.66026 87.711 65.2434 -416.846 18.5331 118.66 -52.3582 149.495 PRESSAVG: 127000 -26.2421 -1.78982 188.18 39.2205 -53.5991 -134.577 -0.581042 -176.051 58.5883 GPRESSAVG: 127000 -26.6718 -7.64107 192.664 33.8345 -61.3435 -131.527 -7.82501 -180.13 67.1422 TIMING: 127000 CPU: 383.054, 0.0038748/step Wall: 383.054, 0.0038748/step, 0.000215266 hours remaining, 209.367188 MB of memory in use. ENERGY: 127000 643.5162 1883.8397 1951.4981 102.7063 -215015.7405 19319.7981 104.4560 0.0000 30634.4002 -160375.5258 267.5378 -191009.9259 -160280.0644 266.6046 -125.8311 -89.7770 543810.1913 -7.0843 -6.9577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127040 -45.4657 26.8801 63.1426 70.3776 -32.5328 -99.4231 -45.2586 -115.271 59.0413 GPRESSURE: 127040 9.88089 -42.261 27.8472 109.552 -44.2131 -78.0484 20.2651 -22.2184 117.772 PRESSAVG: 127040 25.5507 27.788 165.794 77.495 -167.354 -77.4341 21.4177 -125.515 114.431 GPRESSAVG: 127040 24.7639 42.4094 163.578 71.9319 -163.654 -91.3164 30.5035 -108.738 111.077 TIMING: 127040 CPU: 383.177, 0.00309207/step Wall: 383.177, 0.00309207/step, 0.000137425 hours remaining, 209.367188 MB of memory in use. ENERGY: 127040 640.3324 1900.2406 1956.2333 101.8097 -214878.0182 19354.8965 103.5893 0.0000 30412.4727 -160408.4436 265.5997 -190820.9163 -160315.5441 266.0412 -6.3190 27.8134 543309.2370 -9.1241 -9.2708 PRESSURE: 127080 -276.591 23.855 166.985 53.2441 -450.909 110.06 93.6739 164.286 -259.641 GPRESSURE: 127080 -241.494 25.3892 139.192 2.91241 -414.087 138.59 20.9868 185.912 -231.04 PRESSAVG: 127080 69.7446 -25.0669 53.0117 11.3919 -132.578 3.05828 -38.204 25.9253 47.6553 GPRESSAVG: 127080 71.3782 -24.4562 44.7543 10.3464 -134.628 11.2297 -32.2685 20.2204 47.4781 TIMING: 127080 CPU: 383.294, 0.00290431/step Wall: 383.294, 0.00290431/step, 9.68103e-05 hours remaining, 209.367188 MB of memory in use. ENERGY: 127080 701.6127 1882.0693 1941.4897 105.4864 -214722.4127 19065.9239 101.9956 0.0000 30562.1224 -160361.7128 266.9066 -190923.8352 -160276.5308 267.1694 -329.0471 -295.5405 543930.2599 -5.0592 -5.2572 PRESSURE: 127120 113.536 131.958 191.312 119.581 -151.438 -53.3822 133.109 35.8573 33.2992 GPRESSURE: 127120 90.973 113.077 186.928 100.86 -87.2045 24.424 104.156 -13.1632 86.6907 PRESSAVG: 127120 128.972 36.542 113.648 42.4798 -40.0244 -5.11737 51.022 90.0102 -67.7514 GPRESSAVG: 127120 125.237 36.6751 129.601 47.2893 -38.0887 1.75291 45.5541 82.425 -64.9441 TIMING: 127120 CPU: 383.411, 0.00294518/step Wall: 383.411, 0.00294518/step, 6.54485e-05 hours remaining, 209.367188 MB of memory in use. ENERGY: 127120 664.0953 1882.0244 1952.2840 103.2606 -215184.8398 19526.8012 116.5609 0.0000 30662.1509 -160277.6624 267.7802 -190939.8133 -160188.4954 267.5741 -1.5344 30.1531 542293.5669 7.0654 7.4014 PRESSURE: 127160 29.301 125.816 -10.1557 43.2231 -162.881 -51.7837 -16.7516 -13.8898 -361.022 GPRESSURE: 127160 -10.9371 139.261 -54.1373 21.3214 -107.489 -77.3097 -7.50729 136.173 -269.922 PRESSAVG: 127160 110.754 5.72443 28.9678 -44.3717 -140.713 10.1869 4.66826 65.2712 -12.2324 GPRESSAVG: 127160 112.395 13.6389 17.5288 -59.2467 -144.78 2.94588 -2.53907 73.6737 -10.8666 TIMING: 127160 CPU: 383.528, 0.00290847/step Wall: 383.528, 0.00290846/step, 3.23162e-05 hours remaining, 209.367188 MB of memory in use. ENERGY: 127160 697.5271 1906.4845 1948.0755 101.8917 -215117.1030 19392.9546 119.5372 0.0000 30733.8989 -160216.7333 268.4068 -190950.6322 -160129.4401 267.4517 -164.8672 -129.4494 542560.7122 -14.0638 -14.4172 PRESSURE: 127200 106.637 111.213 -156.144 0.299502 -163.75 -206.8 -118.226 -173.687 -29.9075 GPRESSURE: 127200 137.078 28.8098 -216.438 28.1389 -147.954 -206.501 -89.4495 -109.799 8.13622 PRESSAVG: 127200 21.9466 7.76313 -3.50705 -92.8063 9.81837 -141.363 6.56302 -102.625 19.5296 GPRESSAVG: 127200 24.948 -3.88819 0.51454 -77.8577 14.9778 -131.931 19.0438 -116.225 11.5561 TIMING: 127200 CPU: 383.645, 0.0029373/step Wall: 383.645, 0.0029373/step, 0 hours remaining, 209.367188 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: 127200 631.6597 1879.5028 1960.4267 109.1291 -215032.6169 19480.6653 102.3870 0.0000 30774.6681 -160094.1781 268.7628 -190868.8462 -160001.7264 268.2061 -29.0071 -0.9132 542533.8923 17.0982 17.1606 TCL: Setting parameter langevintemp to 271 TCL: Setting parameter langevinpistontemp to 271 TCL: Running for 600 steps PRESSURE: 127200 104.919 112.967 -156.216 2.05378 -170.146 -207.008 -118.298 -173.896 -26.6414 GPRESSURE: 127200 136.59 28.3792 -216.479 27.7086 -147.329 -206.874 -89.4902 -110.173 8.77334 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 631.6597 1879.5028 1960.4267 109.1291 -215032.6167 19480.6653 102.3870 0.0000 30773.7458 -160095.1002 268.7548 -190868.8460 -160007.9527 268.7548 -30.6230 -0.6554 542533.8923 -30.6230 -0.6554 PRESSURE: 127240 -184.572 -194.614 63.6569 -264.372 -16.5665 63.5914 61.0466 53.6308 -197.701 GPRESSURE: 127240 -158.807 -195.514 63.2598 -292.248 -18.8064 -9.82105 130.408 18.2053 -121.264 PRESSAVG: 127240 -5.25126 -46.8497 -56.3697 -137.212 60.9739 -75.0482 -22.2499 -64.7567 -85.3979 GPRESSAVG: 127240 -7.54311 -42.1048 -60.1676 -147.794 57.7673 -90.0843 -27.059 -55.148 -80.2866 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127240 CPU: 383.769, 0.00292285/step Wall: 383.769, 0.00292285/step, 0.000454665 hours remaining, 209.367188 MB of memory in use. ENERGY: 127240 659.7751 1904.5479 1946.3105 110.2087 -214754.2333 19233.1947 98.2277 0.0000 30694.7254 -160107.2434 268.0647 -190801.9688 -160015.6094 268.2739 -132.9464 -99.6258 542338.6992 -9.8918 -10.0208 PRESSURE: 127280 120.852 -87.3309 202.356 -94.2626 161.103 -143.144 138.507 -202.898 105.271 GPRESSURE: 127280 168.029 -104.562 233.647 -110.802 200.15 -72.0182 106.438 -219.058 108.426 PRESSAVG: 127280 -5.1665 -28.8977 110.959 -70.7636 29.742 31.3849 76.1629 -14.7935 -83.77 GPRESSAVG: 127280 -11.9324 -30.0325 111.749 -66.8455 42.3279 45.0904 76.757 -17.6169 -90.1464 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127280 CPU: 383.886, 0.00292439/step Wall: 383.886, 0.00292439/step, 0.000422412 hours remaining, 209.367188 MB of memory in use. ENERGY: 127280 657.4110 1892.6529 1956.5950 106.9088 -214911.1430 19589.0148 103.1968 0.0000 30464.1465 -160141.2172 266.0510 -190605.3637 -160054.8422 266.7010 129.0756 158.8681 542487.7856 -19.7315 -19.9170 PRESSURE: 127320 -237.578 -37.688 -0.861795 -48.6018 -251.267 42.4448 -116.129 -59.1133 -346.873 GPRESSURE: 127320 -252.234 -43.5194 -56.5959 -92.0939 -165.607 4.5901 -150.05 -46.5212 -319.663 PRESSAVG: 127320 -14.464 -111.826 121.645 -119.06 130.894 -29.9832 13.448 -106.651 -16.5409 GPRESSAVG: 127320 -9.37615 -113.947 121.981 -118.51 119.732 -31.1604 4.06077 -119.144 -9.83058 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127320 CPU: 384.003, 0.00293455/step Wall: 384.003, 0.00293455/step, 0.000391273 hours remaining, 209.367188 MB of memory in use. ENERGY: 127320 654.1234 1878.3607 1959.1073 108.3490 -214327.3988 18907.8134 105.4720 0.0000 30586.8372 -160127.3358 267.1225 -190714.1730 -160042.9240 267.0136 -278.5728 -245.8345 543785.9561 33.2962 33.5083 PRESSURE: 127360 190.844 170.829 1.13517 154.01 119.795 -24.8833 -31.2538 -98.5534 167.234 GPRESSURE: 127360 230.917 244.043 -39.1719 117.28 132.925 -8.44412 -27.4333 -105.706 216.284 PRESSAVG: 127360 -99.9088 56.1552 53.1528 50.5591 91.8112 84.1886 -13.5882 2.68238 -75.9833 GPRESSAVG: 127360 -96.4864 53.17 53.1242 50.9063 92.6218 86.0098 -10.5544 6.00921 -80.087 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127360 CPU: 384.119, 0.00289972/step Wall: 384.119, 0.00289972/step, 0.00035441 hours remaining, 209.367188 MB of memory in use. ENERGY: 127360 657.3782 1910.5989 1937.2802 105.5350 -215036.0188 19562.9959 109.1603 0.0000 30596.9290 -160156.1413 267.2106 -190753.0704 -160070.1090 267.1865 159.2910 193.3756 542507.5575 -28.0269 -27.9839 PRESSURE: 127400 167.568 124.522 -95.3408 101.454 270.613 198.765 -49.7524 87.2966 42.6928 GPRESSURE: 127400 182.482 107.333 -84.2578 -2.69048 336.448 206.61 -65.7699 115.422 60.0834 PRESSAVG: 127400 63.2443 63.2976 28.7868 50.3085 -2.55105 61.8805 42.5418 -33.1248 114.266 GPRESSAVG: 127400 63.4403 60.8506 29.8929 59.69 -2.61925 57.623 45.4141 -30.7218 114.292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127400 CPU: 384.236, 0.00292286/step Wall: 384.236, 0.00292286/step, 0.000324762 hours remaining, 209.367188 MB of memory in use. ENERGY: 127400 649.0837 1894.6998 1931.8986 99.9577 -214733.3414 19479.7016 110.3934 0.0000 30468.7648 -160098.8419 266.0913 -190567.6067 -160008.5254 266.2641 160.2911 193.0043 542876.8245 58.3199 58.3709 PRESSURE: 127440 -115.045 99.1898 -152.517 53.8143 221.923 -76.1277 -101.558 -148.924 88.582 GPRESSURE: 127440 -76.1412 134.473 -133.961 6.68666 269.678 -132.67 -103.613 -106.613 109.436 PRESSAVG: 127440 -131.263 125.544 -47.7084 87.1734 118.739 36.099 2.51662 -55.9421 48.9299 GPRESSAVG: 127440 -133.743 123.96 -51.6835 79.4049 118.667 30.8438 5.4006 -46.3839 50.8416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127440 CPU: 384.352, 0.00289342/step Wall: 384.352, 0.00289342/step, 0.000289342 hours remaining, 209.367188 MB of memory in use. ENERGY: 127440 662.8604 1906.5592 1959.7609 111.9670 -214890.7243 19547.6156 104.5580 0.0000 30557.3847 -160040.0185 266.8652 -190597.4032 -159952.2247 266.4259 65.1532 100.9909 543106.4129 12.1354 11.9219 PRESSURE: 127480 -242.625 108.87 133.753 69.4037 -158.112 163.299 114.632 121.955 -154.836 GPRESSURE: 127480 -235.016 85.0592 93.2512 115.405 -140.76 95.3524 70.2657 164.718 -73.7952 PRESSAVG: 127480 -90.002 -20.5543 62.7536 -64.7375 52.5637 -65.0687 77.5334 -122.197 14.7069 GPRESSAVG: 127480 -87.2437 -19.9726 66.1557 -58.6076 55.8434 -64.8121 70.6472 -129.991 8.76453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127480 CPU: 384.47, 0.00294532/step Wall: 384.47, 0.00294532/step, 0.000261806 hours remaining, 209.367188 MB of memory in use. ENERGY: 127480 635.4868 1904.9203 1941.0140 121.0404 -214290.7719 19092.2543 102.3183 0.0000 30497.1626 -159996.5752 266.3393 -190493.7378 -159908.0496 267.6872 -185.1910 -149.8569 544581.9505 -7.5771 -7.5453 PRESSURE: 127520 -132.927 -9.54859 51.6311 -39.255 -120.03 184.465 69.8543 178.567 70.3023 GPRESSURE: 127520 -73.5191 19.9133 66.7217 -23.3129 -90.4863 116.08 41.1085 201.626 88.8983 PRESSAVG: 127520 -61.1176 -0.489129 37.6103 -38.6718 -70.0611 88.4288 23.9311 73.0223 45.0847 GPRESSAVG: 127520 -63.1304 17.793 39.8433 -49.4842 -74.0976 90.1779 15.4693 74.4007 51.673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127520 CPU: 384.585, 0.00288423/step Wall: 384.585, 0.00288423/step, 0.000224329 hours remaining, 209.367188 MB of memory in use. ENERGY: 127520 674.8003 1853.3440 1932.7893 94.7664 -214594.0429 19361.2002 99.9057 0.0000 30562.4285 -160014.8085 266.9093 -190577.2370 -159934.1965 267.2849 -60.8851 -25.0357 543322.1381 -28.6980 -28.5183 PRESSURE: 127560 -80.2998 7.48033 -54.3655 -4.30446 85.5406 144.566 -19.151 157.104 278.856 GPRESSURE: 127560 -46.8064 -80.1308 -113.572 7.3123 120.157 57.3838 87.0631 212.141 319.428 PRESSAVG: 127560 26.3271 -3.28524 -163.342 -25.2227 -68.7539 158.754 -130.75 149.75 116.751 GPRESSAVG: 127560 33.2527 -10.4497 -171.746 -23.7666 -72.9845 153.091 -116.775 148.13 115.168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127560 CPU: 384.703, 0.00294562/step Wall: 384.703, 0.00294562/step, 0.000196375 hours remaining, 209.367188 MB of memory in use. ENERGY: 127560 657.1206 1826.9431 1976.1356 103.5666 -214913.7656 19650.3344 105.0639 0.0000 30596.0929 -159998.5084 267.2033 -190594.6013 -159909.6271 266.8848 94.6990 130.9261 543369.6495 24.7747 25.1453 PRESSURE: 127600 -109.547 56.8659 108.669 90.7208 215.621 -88.8571 101.132 -68.4133 -11.8321 GPRESSURE: 127600 -71.2964 -74.5062 0.328428 116.149 243.316 -166.287 175.727 -3.73818 23.5783 PRESSAVG: 127600 4.75538 -12.3137 106.669 1.80698 33.0328 -25.0948 123.966 4.41788 58.6306 GPRESSAVG: 127600 0.400126 -23.8361 105.082 13.7308 35.1449 -20.9647 121.565 11.2495 59.4458 TIMING: 127600 CPU: 384.822, 0.00297224/step Wall: 384.822, 0.00297224/step, 0.000165124 hours remaining, 209.367188 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: 127600 689.4428 1848.2700 1948.0342 93.7416 -214624.8992 19423.0072 109.8748 0.0000 30574.3156 -159938.2130 267.0131 -190512.5286 -159853.3022 267.0619 31.4137 65.1992 543733.9234 32.1396 31.6636 PRESSURE: 127640 -98.1322 161.417 51.9315 228.829 -147.226 -40.8958 24.4817 -49.1268 -75.5642 GPRESSURE: 127640 -34.6358 237.97 -15.203 159.733 -99.7885 -0.507758 41.8226 -34.2061 -87.6844 PRESSAVG: 127640 5.7844 51.3434 100.64 115.96 69.7916 30.2146 73.219 35.6243 35.5568 GPRESSAVG: 127640 2.35216 56.7805 98.2587 109.97 80.2117 38.7703 70.5164 30.3459 29.5853 TIMING: 127640 CPU: 384.941, 0.0029676/step Wall: 384.941, 0.0029676/step, 0.000131893 hours remaining, 209.367188 MB of memory in use. ENERGY: 127640 705.4139 1893.4749 1946.2432 105.4553 -214564.9831 19328.3487 103.2230 0.0000 30568.2165 -159914.6076 266.9598 -190482.8241 -159827.8787 267.2365 -106.9741 -74.0362 544112.4395 37.0443 37.3830 PRESSURE: 127680 -172.735 -55.8618 115.042 -32.3994 -44.2623 64.6805 130.679 35.609 -217.636 GPRESSURE: 127680 -101.213 -42.9354 100.684 -48.087 -7.44721 98.4314 170.853 9.46276 -236.807 PRESSAVG: 127680 -20.4426 119.664 0.306729 167.213 63.4194 -69.0633 -5.53194 -82.5905 -36.2591 GPRESSAVG: 127680 -16.7821 119.277 12.2891 164.735 54.7464 -74.9261 -0.927991 -79.583 -30.3235 TIMING: 127680 CPU: 385.059, 0.00295315/step Wall: 385.059, 0.00295315/step, 9.84382e-05 hours remaining, 209.367188 MB of memory in use. ENERGY: 127680 698.4355 1881.0077 1941.0719 100.0562 -214677.2651 19397.2192 112.6972 0.0000 30655.6018 -159891.1757 267.7230 -190546.7775 -159803.5113 267.3473 -144.8779 -115.1557 544330.6816 2.2392 2.5470 PRESSURE: 127720 -81.0499 100.431 -163.754 69.1533 71.4596 -203.401 -131.884 -162.022 76.2836 GPRESSURE: 127720 -92.6563 212.804 -175.583 -61.9235 132.445 -128.136 -147.887 -256.341 116.627 PRESSAVG: 127720 -50.4109 36.3391 -41.3989 22.8343 177.25 -51.9909 -25.7926 -53.4354 -130.234 GPRESSAVG: 127720 -53.7519 47.2719 -40.761 15.1564 178.664 -60.4743 -34.1107 -53.6504 -126.941 TIMING: 127720 CPU: 385.177, 0.00294751/step Wall: 385.177, 0.00294751/step, 6.55003e-05 hours remaining, 209.367188 MB of memory in use. ENERGY: 127720 662.2776 1837.4519 1939.7249 102.3841 -214643.7244 19448.7698 106.7540 0.0000 30682.8521 -159863.5100 267.9610 -190546.3621 -159776.7668 267.9424 22.2311 52.1386 544250.7873 -1.1315 -0.6765 PRESSURE: 127760 9.44498 82.0567 222.094 32.9338 283.824 -147.517 202.377 -54.987 120.824 GPRESSURE: 127760 84.1295 83.7754 221.733 6.8573 316.274 -180.79 131.611 -25.7416 120.358 PRESSAVG: 127760 -25.1504 73.1843 -65.4909 31.7037 66.1938 -43.8192 -53.3085 22.9525 -120.15 GPRESSAVG: 127760 -22.5145 62.1389 -77.5069 37.9152 66.9811 -30.2375 -38.6713 19.7581 -123.302 TIMING: 127760 CPU: 385.293, 0.00292001/step Wall: 385.293, 0.00292001/step, 3.24446e-05 hours remaining, 209.367188 MB of memory in use. ENERGY: 127760 672.2420 1877.1464 1980.0054 113.0452 -215257.4047 19923.6790 115.9561 0.0000 30604.7506 -159970.5800 267.2789 -190575.3306 -159884.3093 267.5653 138.0310 173.5872 544161.4701 -26.3689 -26.2785 PRESSURE: 127800 -178.977 32.872 122.715 29.9656 -158.899 -32.6935 90.4567 -73.2429 5.43431 GPRESSURE: 127800 -154.606 -5.28912 144.898 -13.7849 -114.927 -120.882 62.4031 -6.84279 33.3479 PRESSAVG: 127800 -54.4225 -20.2235 78.8282 -45.5808 49.2439 -110.734 63.7206 -72.5599 -51.5944 GPRESSAVG: 127800 -57.9424 -18.3903 88.3593 -39.7286 51.4337 -119.275 49.7574 -66.6833 -50.18 TIMING: 127800 CPU: 385.409, 0.00290167/step Wall: 385.409, 0.00290167/step, 0 hours remaining, 209.367188 MB of memory in use. ENERGY: 127800 672.1942 1944.7240 1958.1429 111.2989 -214800.1522 19340.1073 117.0023 0.0000 30773.1265 -159883.5563 268.7494 -190656.6828 -159791.5162 268.4210 -110.8138 -78.7283 545161.6639 -18.9243 -18.8962 TCL: Setting parameter langevintemp to 272 TCL: Setting parameter langevinpistontemp to 272 TCL: Running for 600 steps PRESSURE: 127800 -180.153 30.376 120.833 27.4697 -161.107 -33.125 88.5745 -73.6748 2.23553 GPRESSURE: 127800 -154.778 -5.02909 145.102 -13.5247 -113.719 -120.656 62.6071 -6.61677 33.5165 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 127800 672.1942 1944.7240 1958.1429 111.2989 -214800.1521 19340.1073 117.0023 0.0000 30772.2174 -159884.4651 268.7414 -190656.6825 -159797.9727 268.7414 -113.0083 -78.3267 545161.6639 -113.0083 -78.3267 PRESSURE: 127840 -345.253 18.8804 184.694 18.8577 -333.366 163.322 102.189 19.8828 -157.538 GPRESSURE: 127840 -254.564 20.0062 220.878 4.52871 -298.483 113.002 88.7467 105.403 -176.21 PRESSAVG: 127840 -25.1258 -65.5932 98.9774 -67.4606 -28.8673 165.193 36.1512 72.8334 89.9661 GPRESSAVG: 127840 -20.9536 -62.9008 114.367 -73.5146 -35.9953 171.398 35.1084 66.8256 93.072 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127840 CPU: 385.532, 0.00289456/step Wall: 385.532, 0.00289457/step, 0.000450266 hours remaining, 209.367188 MB of memory in use. ENERGY: 127840 690.8204 1876.9748 1946.5463 119.9734 -214673.9805 19237.8529 110.4760 0.0000 30837.2826 -159854.0542 269.3097 -190691.3368 -159764.2577 269.0799 -278.7190 -243.0858 545296.1942 11.9910 12.0410 PRESSURE: 127880 29.9705 21.5744 62.6616 29.5268 -221.933 123.095 -27.2445 -55.6594 -38.0096 GPRESSURE: 127880 45.2086 -65.3205 2.35301 120.148 -185.726 21.3076 -20.4154 -20.2183 19.0229 PRESSAVG: 127880 42.2942 -31.3715 150.931 -24.9209 -27.4349 206.853 78.1128 46.3624 -48.7653 GPRESSAVG: 127880 42.9488 -42.5098 133.785 -28.8273 -25.8406 194.951 88.5606 58.6562 -52.1786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127880 CPU: 385.649, 0.00293112/step Wall: 385.649, 0.00293112/step, 0.000423384 hours remaining, 209.367188 MB of memory in use. ENERGY: 127880 672.9177 1916.5461 1927.1975 108.4132 -214911.4972 19351.5090 104.3958 0.0000 31046.4911 -159784.0268 271.1367 -190830.5179 -159688.2870 269.3621 -76.6574 -40.4981 544005.4903 -11.3020 -11.6901 PRESSURE: 127920 18.361 190.074 -96.4304 176.595 -80.8768 174.165 -149.923 5.28683 -240.859 GPRESSURE: 127920 60.0398 205.266 -105.346 161.685 -45.5119 87.29 -51.2772 30.0518 -203.778 PRESSAVG: 127920 -5.78926 94.7034 40.8344 82.3323 79.1313 152.73 -30.4753 -31.7229 -47.5774 GPRESSAVG: 127920 -5.4703 94.121 38.8336 91.1617 75.6314 164.485 -30.3283 -35.8829 -44.7555 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127920 CPU: 385.767, 0.00295266/step Wall: 385.767, 0.00295266/step, 0.000393689 hours remaining, 209.367188 MB of memory in use. ENERGY: 127920 681.9811 1868.4073 1943.1728 102.8772 -214890.4576 19365.0588 105.3267 0.0000 30996.3013 -159827.3323 270.6984 -190823.6335 -159735.2360 269.8422 -101.1251 -63.0833 543950.2767 8.5882 8.4685 PRESSURE: 127960 4.50805 9.63638 -149.151 4.47357 198.027 143.783 -197.89 49.9902 220.319 GPRESSURE: 127960 49.7546 51.7199 -273.069 -69.7186 223.994 47.2826 -43.0495 97.1161 244.572 PRESSAVG: 127960 -36.7048 66.8668 -178.554 58.7611 -61.8765 196.208 -231.947 47.0453 105.148 GPRESSAVG: 127960 -36.3906 72.7741 -186.135 57.3644 -58.5042 194.073 -221.998 45.3544 100.779 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127960 CPU: 385.886, 0.00295937/step Wall: 385.886, 0.00295937/step, 0.000361701 hours remaining, 209.367188 MB of memory in use. ENERGY: 127960 667.4724 1904.0070 1940.2555 103.9847 -215103.5755 19787.4982 109.8139 0.0000 30788.4831 -159802.0608 268.8835 -190590.5438 -159713.6471 269.6591 140.9516 172.7735 542774.6110 2.1889 1.9614 WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES PRESSURE: 128000 -29.2168 194.594 -85.848 175.682 -175.212 -152.49 -81.0041 -104.125 -3.90089 GPRESSURE: 128000 -16.7438 185.654 -95.9823 192.228 -101.642 -95.9834 -148.781 -51.9462 19.4985 PRESSAVG: 128000 15.3691 132.227 -126.516 124.537 -95.2071 22.2362 -164.421 -5.60038 183.891 GPRESSAVG: 128000 9.37054 126.351 -117.223 132.358 -93.1439 36.7743 -178.253 -13.8241 187.654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128000 CPU: 386.048, 0.00405855/step Wall: 386.048, 0.00405854/step, 0.000450949 hours remaining, 209.367188 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: 128000 676.8000 1908.1120 1969.8594 117.7447 -214523.6991 19249.5896 111.0893 0.0000 30785.0181 -159705.4861 268.8532 -190490.5041 -159622.7418 269.1472 -69.4431 -32.9624 543342.3636 34.6844 34.6269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 PRESSURE: 128040 76.4664 -0.808933 42.3463 -28.0456 -228.206 -105.715 49.2007 -6.18079 -241.788 GPRESSURE: 128040 168.182 -17.2193 95.0317 67.2897 -213.204 -118.691 65.6739 -40.981 -257.825 PRESSAVG: 128040 94.2129 5.93635 -53.3432 -18.3422 -8.92565 -161.925 -24.6352 -70.1797 -74.9229 GPRESSAVG: 128040 97.4959 9.40282 -61.6574 -26.7186 -6.70182 -175.292 -22.1045 -64.5171 -80.8754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128040 CPU: 386.167, 0.00297319/step Wall: 386.167, 0.00297319/step, 0.000297319 hours remaining, 209.367188 MB of memory in use. ENERGY: 128040 693.1351 1921.3442 1944.7648 104.4705 -214474.9408 19039.1676 112.4886 0.0000 30921.1095 -159738.4605 270.0417 -190659.5700 -159656.0030 269.3166 -131.1760 -100.9493 542802.0030 3.4548 3.3062 PRESSURE: 128080 -24.4705 -68.9663 -4.47627 -106.997 203.617 -42.0972 -63.5984 76.9107 128.319 GPRESSURE: 128080 -14.3312 -72.3207 11.1083 -92.853 259.589 -105.968 -51.0198 151.364 161.193 PRESSAVG: 128080 -172.631 -79.8072 22.8064 -107.486 57.3644 -32.0515 -16.4758 73.3299 152.46 GPRESSAVG: 128080 -172.749 -74.6944 24.9893 -105.092 53.8179 -37.6648 -6.44908 74.3192 153.232 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128080 CPU: 386.283, 0.00289779/step Wall: 386.283, 0.00289779/step, 0.000257581 hours remaining, 209.367188 MB of memory in use. ENERGY: 128080 622.1276 1966.4443 1933.1151 113.9067 -214507.3718 19322.4363 119.0572 0.0000 30798.9701 -159631.3145 268.9751 -190430.2846 -159544.8556 269.1282 102.4885 135.4835 542244.1891 12.3978 11.4336 LDB: ============= START OF LOAD BALANCING ============== 389.974 LDB: ============== END OF LOAD BALANCING =============== 389.974 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 389.976 PRESSURE: 128120 -8.4609 210.271 79.5581 196.611 -5.07009 -45.1498 78.4694 -28.6745 -152.142 GPRESSURE: 128120 -0.329569 265.266 98.56 222.402 80.8693 -107.878 144.483 -39.9838 -130.759 PRESSAVG: 128120 -33.327 71.1935 14.7218 40.722 -6.8832 -58.1692 -32.6286 19.2617 -20.1856 GPRESSAVG: 128120 -36.4513 70.5973 16.6014 32.3864 -9.14932 -58.3318 -39.3272 15.839 -13.9499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128120 CPU: 386.405, 0.00304679/step Wall: 386.405, 0.00304679/step, 0.000236973 hours remaining, 208.347656 MB of memory in use. ENERGY: 128120 680.8258 1914.1184 1932.7466 107.9612 -214484.4989 19286.2911 112.0081 0.0000 30795.7454 -159654.8023 268.9469 -190450.5477 -159558.5710 268.2763 -55.2242 -16.7398 542811.7598 -20.1319 -19.8502 PRESSURE: 128160 -123.085 -234.849 -80.5774 -240.92 -218.699 135.381 -20.2564 41.4953 -35.8124 GPRESSURE: 128160 -148.64 -79.182 34.3544 -300.477 -123.963 -9.74222 -65.5929 73.6911 -2.62856 PRESSAVG: 128160 -82.488 0.1255 -82.4837 -11.5647 23.7044 -20.2342 -20.013 -62.6357 -36.6409 GPRESSAVG: 128160 -81.8974 8.52529 -77.7691 5.25882 28.9981 -26.2967 -23.7587 -59.5381 -43.0066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128160 CPU: 386.521, 0.00291391/step Wall: 386.521, 0.00291391/step, 0.000194261 hours remaining, 208.347656 MB of memory in use. ENERGY: 128160 673.0756 1894.9397 1952.7476 106.0632 -214397.8499 19195.8384 109.4630 0.0000 30807.9878 -159657.7345 269.0538 -190465.7223 -159573.2366 269.2374 -125.8656 -91.7436 543304.5506 -31.8081 -31.9686 LDB: ============= START OF LOAD BALANCING ============== 390.269 LDB: Largest compute 4827 load 0.027950 is 24.1% of average load 0.115987 LDB: Average compute 0.001705 is 1.5% of average load 0.115987 LDB: TIME 390.272 LOAD: AVG 0.115987 MAX 0.16723 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 390.272 LOAD: AVG 0.115987 MAX 0.16723 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 390.272 LOAD: AVG 0.115987 MAX 0.16723 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 390.274 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 390.278 PRESSURE: 128200 -70.7585 -74.3757 -167.854 15.3549 267.833 54.1053 -165.032 -41.6625 5.4486 GPRESSURE: 128200 6.12825 13.0315 -115.154 -47.5172 306.663 -34.7816 -205.673 -17.7189 -3.4802 PRESSAVG: 128200 -47.8547 -66.6252 -22.755 -22.2748 86.9693 13.4085 17.1904 -90.7219 46.5665 GPRESSAVG: 128200 -51.9979 -74.3701 -30.5899 -30.2842 86.8777 26.7628 22.9829 -94.1617 50.8814 TIMING: 128200 CPU: 386.648, 0.00315352/step Wall: 386.648, 0.00315352/step, 0.000175196 hours remaining, 209.570312 MB of memory in use. ENERGY: 128200 694.7477 1932.0037 1947.2350 96.3807 -214812.9787 19679.9419 109.1693 0.0000 30696.6942 -159656.8063 268.0819 -190353.5005 -159573.9589 269.1379 67.5076 103.1036 543121.8850 28.5604 28.5871 PRESSURE: 128240 -160.403 -54.5359 127.485 66.9784 -229.735 -57.2179 -3.42473 -164.392 -97.2898 GPRESSURE: 128240 -123.786 -34.5522 139.298 60.9018 -204.781 -116.968 -33.2435 -81.3415 -60.5056 PRESSAVG: 128240 -72.8483 -56.3399 -53.0013 53.119 -18.4186 -0.155905 -117.04 -109.975 7.95344 GPRESSAVG: 128240 -65.8108 -55.4486 -58.1856 49.3906 -20.3251 -8.69481 -116.499 -105.805 1.76975 TIMING: 128240 CPU: 386.763, 0.00289696/step Wall: 386.763, 0.00289696/step, 0.000128754 hours remaining, 209.570312 MB of memory in use. ENERGY: 128240 698.9151 1855.1732 1929.0229 99.8396 -214680.0708 19345.7731 110.4169 0.0000 30995.4634 -159645.4665 270.6911 -190640.9298 -159552.6889 269.3240 -162.4758 -129.6906 544929.8136 -27.7712 -28.1220 PRESSURE: 128280 -191.321 -244.512 -16.0424 -54.1553 52.1004 63.1097 -258.242 79.8767 26.0272 GPRESSURE: 128280 -149.519 -212.057 95.7845 -67.7441 55.501 18.0739 -350.574 162.701 86.1203 PRESSAVG: 128280 -114.358 -215.495 84.5973 -63.2147 54.2205 31.7776 -112.411 -1.27503 -87.7437 GPRESSAVG: 128280 -112.191 -210.138 95.8392 -66.1287 51.2931 36.4619 -114.741 0.468 -86.2119 TIMING: 128280 CPU: 386.879, 0.00289395/step Wall: 386.879, 0.00289395/step, 9.64649e-05 hours remaining, 209.570312 MB of memory in use. ENERGY: 128280 697.0195 1910.9381 1968.3280 102.1157 -214912.1686 19692.1849 111.2431 0.0000 30745.1593 -159685.1800 268.5051 -190430.3393 -159600.8341 269.1945 -37.7310 -2.6325 544898.8009 -49.2936 -49.0367 PRESSURE: 128320 -69.8966 -51.6936 65.8932 118.411 -62.39 -248.141 -140.525 -174.699 -306.238 GPRESSURE: 128320 -75.5386 -57.3526 62.3776 115.893 -16.9736 -243.96 -162.763 -116.022 -259.796 PRESSAVG: 128320 1.82579 -107.148 119.743 83.4775 75.5909 -111.126 -118.812 -61.9742 -139.94 GPRESSAVG: 128320 -5.79259 -119.046 125.083 91.9495 77.8279 -103.306 -127.867 -77.6007 -135.415 TIMING: 128320 CPU: 386.999, 0.00300073/step Wall: 386.999, 0.00300073/step, 6.66828e-05 hours remaining, 209.570312 MB of memory in use. ENERGY: 128320 707.5434 1946.6371 1954.8109 95.9078 -214751.2540 19367.7608 120.4442 0.0000 30897.0759 -159661.0738 269.8318 -190558.1497 -159576.7805 269.0237 -146.1747 -117.4360 544680.1291 -20.8411 -21.1267 PRESSURE: 128360 -2.38005 59.9163 -96.0771 160.549 32.3517 36.9975 -189.025 32.5361 -60.9029 GPRESSURE: 128360 47.7449 112.503 -128.288 211.369 69.5758 19.3021 -179.985 -12.2445 -47.2001 PRESSAVG: 128360 -109.759 -105.29 109.707 30.9047 164.887 1.83756 -34.7426 38.2835 -66.0331 GPRESSAVG: 128360 -106.332 -102.042 108.673 29.9315 162.505 0.636879 -37.3364 47.3058 -65.5738 TIMING: 128360 CPU: 387.116, 0.00291159/step Wall: 387.116, 0.00291159/step, 3.2351e-05 hours remaining, 209.570312 MB of memory in use. ENERGY: 128360 699.5980 1941.9625 1934.3983 106.1089 -214615.2396 19502.2479 119.9349 0.0000 30645.4901 -159665.4990 267.6347 -190310.9891 -159575.3736 269.1000 -10.3104 23.3735 544725.8216 -3.6348 -3.1337 PRESSURE: 128400 -199.809 41.051 -3.15192 67.696 -60.6897 -10.2199 -10.8619 -124.704 3.30321 GPRESSURE: 128400 -149.774 2.27334 -5.53411 67.4063 -68.036 -21.298 29.5862 -130 64.3529 PRESSAVG: 128400 -68.4403 19.2072 -2.66105 75.2769 -43.362 16.4784 -40.744 -39.949 100.532 GPRESSAVG: 128400 -70.8286 16.0798 0.346392 67.5025 -42.6246 15.9088 -36.8854 -46.9141 102.882 TIMING: 128400 CPU: 387.232, 0.00290936/step Wall: 387.232, 0.00290936/step, 0 hours remaining, 209.570312 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: 128400 679.2432 1896.9344 1941.1134 116.2428 -214642.9607 19336.2244 108.0360 0.0000 30916.9737 -159648.1929 270.0056 -190565.1666 -159559.0946 269.1800 -85.7319 -51.1523 544946.8274 -3.7568 -3.5237 TCL: Setting parameter langevintemp to 273 TCL: Setting parameter langevinpistontemp to 273 TCL: Running for 600 steps PRESSURE: 128400 -197.051 41.1761 -4.1521 67.8212 -59.4369 -8.68432 -11.8621 -123.168 5.10339 GPRESSURE: 128400 -148.903 2.34456 -5.94801 67.4776 -67.7688 -20.8591 29.1724 -129.561 63.4117 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 679.2432 1896.9344 1941.1134 116.2428 -214642.9602 19336.2244 108.0360 0.0000 30916.0506 -159649.1154 269.9976 -190565.1661 -159561.2067 269.9976 -83.7948 -51.0868 544946.8274 -83.7948 -51.0868 PRESSURE: 128440 105.189 46.464 -82.5871 -31.7616 97.1144 -79.799 -115.1 -180.38 165.121 GPRESSURE: 128440 147.368 49.3004 -71.3118 48.1334 141.99 -71.5862 -169.522 -94.3418 177.718 PRESSAVG: 128440 -47.1147 54.2552 20.4699 23.4563 28.9337 -79.1658 12.8904 -189.576 -25.8419 GPRESSAVG: 128440 -45.3477 53.3919 11.9068 31.3312 35.3498 -83.2652 13.0065 -180.88 -33.0093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128440 CPU: 387.356, 0.00294298/step Wall: 387.356, 0.00294298/step, 0.000457797 hours remaining, 209.570312 MB of memory in use. ENERGY: 128440 674.4905 1914.6434 1959.5344 106.2269 -214834.8986 19603.7041 105.4686 0.0000 30814.1588 -159656.6720 269.1077 -190470.8308 -159566.6456 270.0276 122.4748 155.6919 544912.9007 -14.6743 -14.3358 PRESSURE: 128480 -237.305 -241.47 -77.2937 -311.568 5.05621 -79.3246 -99.5876 -138.836 109.986 GPRESSURE: 128480 -178.406 -152.17 -134.473 -335.672 18.3876 -93.0354 -31.8894 -138.209 148.462 PRESSAVG: 128480 -42.7106 -29.4014 3.97129 -105.549 -61.4845 23.8096 -35.8056 -73.805 107.471 GPRESSAVG: 128480 -43.4864 -26.118 -3.12795 -107.392 -63.9196 19.8235 -25.8606 -70.4672 110.005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128480 CPU: 387.473, 0.00290768/step Wall: 387.473, 0.00290768/step, 0.000419998 hours remaining, 209.570312 MB of memory in use. ENERGY: 128480 639.9743 1897.6520 1981.1379 100.8073 -214466.7837 19348.3298 110.5888 0.0000 30711.3083 -159676.9853 268.2095 -190388.2936 -159582.4577 268.9671 -40.7543 -3.8519 545019.5719 1.0919 0.8662 PRESSURE: 128520 109.405 32.0551 -85.9772 -51.008 14.9008 145.757 -101.677 148.909 67.9194 GPRESSURE: 128520 105.084 41.5088 -143.237 1.93573 145.837 152.89 -73.1812 167.063 38.9633 PRESSAVG: 128520 -37.6418 -80.4378 -73.4008 -155.2 -106.746 25.8161 -80.2898 0.624703 201.297 GPRESSAVG: 128520 -42.0522 -78.0384 -63.1322 -157.28 -98.4211 32.3338 -95.7231 6.58331 198.331 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128520 CPU: 387.59, 0.00293798/step Wall: 387.59, 0.00293798/step, 0.000391731 hours remaining, 209.570312 MB of memory in use. ENERGY: 128520 700.6964 1869.6143 1957.6491 111.8836 -214650.6615 19565.6008 103.1283 0.0000 30650.7352 -159691.3539 267.6805 -190342.0891 -159599.8567 268.6759 64.0751 96.6281 544449.3164 18.9698 19.2860 PRESSURE: 128560 116.933 -86.2119 12.0155 -128.315 43.76 109.967 -4.30099 12.4853 -30.1444 GPRESSURE: 128560 134.667 -92.2329 31.5339 -131 27.6111 122.932 -26.8185 -6.93206 80.1901 PRESSAVG: 128560 -105.428 112.006 -60.8734 40.7884 -75.4122 56.913 -68.1073 18.0454 91.2473 GPRESSAVG: 128560 -99.8355 110.555 -60.8034 36.0522 -86.5525 55.1375 -62.3545 12.7619 98.046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128560 CPU: 387.708, 0.00294398/step Wall: 387.708, 0.00294398/step, 0.00035982 hours remaining, 209.570312 MB of memory in use. ENERGY: 128560 676.4117 1872.9160 1970.5654 105.9216 -215027.2676 19650.4242 107.4625 0.0000 30960.0627 -159683.5035 270.3819 -190643.5662 -159590.1537 268.5512 43.5162 80.8228 544496.6638 -29.8644 -29.4473 PRESSURE: 128600 -249.093 61.9725 -87.4636 99.361 228.733 331.974 -133.384 100.168 366.701 GPRESSURE: 128600 -213.33 62.0781 -60.1465 142.973 290.279 284.845 -162.082 185.975 365.333 PRESSAVG: 128600 -16.8091 -45.5167 38.1134 -54.0663 12.8375 231.336 -1.30885 50.5458 118.986 GPRESSAVG: 128600 -20.2414 -43.6473 32.5131 -55.993 20.5745 229.844 7.93777 52.6657 114.459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128600 CPU: 387.826, 0.00295237/step Wall: 387.826, 0.00295237/step, 0.000328041 hours remaining, 209.570312 MB of memory in use. ENERGY: 128600 650.0300 1946.2843 1955.6920 106.4278 -214649.8194 19560.9583 107.0397 0.0000 30706.9008 -159616.4866 268.1710 -190323.3874 -159530.3248 269.3296 115.4471 147.4272 544518.4220 38.3383 38.2640 PRESSURE: 128640 139.092 -136.487 -34.862 -25.9528 238.354 99.95 -86.8084 -147.56 104.061 GPRESSURE: 128640 175.111 -169.482 71.6151 -17.9804 364.931 76.9626 -60.1516 -166.677 44.2672 PRESSAVG: 128640 -34.2452 -16.9148 38.0108 57.2992 44.6768 209.662 5.21897 -31.9687 -150.114 GPRESSAVG: 128640 -32.1288 -18.9859 44.0015 65.109 36.1945 215.169 -6.59803 -27.1847 -144.386 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128640 CPU: 387.944, 0.00295142/step Wall: 387.944, 0.00295143/step, 0.000295143 hours remaining, 209.570312 MB of memory in use. ENERGY: 128640 669.5643 1899.0425 1928.2671 108.5605 -214505.5283 19459.9124 110.7676 0.0000 30778.5344 -159550.8795 268.7966 -190329.4138 -159464.5421 268.9360 160.5023 194.7697 544172.3382 -46.5609 -46.7734 PRESSURE: 128680 85.9307 -33.4267 87.4298 44.9304 201.655 43.8864 50.3245 -93.5999 -15.9799 GPRESSURE: 128680 85.9196 -87.4109 57.0069 38.1219 264.324 -5.71372 94.2284 -16.7745 26.6868 PRESSAVG: 128680 -129.474 -80.3675 -14.0328 30.4492 130.174 175.123 -61.3725 -28.9611 -8.067 GPRESSAVG: 128680 -131.195 -80.7578 -22.2017 31.0422 136.077 181.568 -53.6283 -36.8918 -11.6963 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128680 CPU: 388.061, 0.00293413/step Wall: 388.061, 0.00293413/step, 0.000260811 hours remaining, 209.570312 MB of memory in use. ENERGY: 128680 657.6897 1947.5596 1937.2365 122.1147 -214811.0459 19670.9289 105.9032 0.0000 30792.4403 -159577.1731 268.9180 -190369.6133 -159485.3149 269.0269 90.5352 125.6435 544309.2327 -2.4556 -2.2714 PRESSURE: 128720 152.46 6.32237 121.685 38.8996 105.683 -25.2994 72.6169 -43.7718 135.4 GPRESSURE: 128720 171.397 79.0744 251.304 -55.8708 127.411 -48.9615 -5.66487 -4.21546 203.945 PRESSAVG: 128720 20.1415 -47.5159 126.546 12.6798 82.3676 40.9275 74.5483 -29.3422 40.253 GPRESSAVG: 128720 22.444 -52.4588 136.77 16.569 81.9584 29.8274 72.3744 -36.0866 38.1143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128720 CPU: 388.18, 0.00296543/step Wall: 388.18, 0.00296544/step, 0.000230645 hours remaining, 209.570312 MB of memory in use. ENERGY: 128720 692.1183 1890.7627 1950.4900 106.1090 -215018.7853 19786.3406 100.3412 0.0000 30972.9330 -159519.6904 270.4943 -190492.6234 -159433.5132 269.2469 131.1809 167.5844 544504.0312 47.5873 47.5055 PRESSURE: 128760 67.9799 66.3064 193.511 41.0663 182.404 37.313 109.539 97.9386 24.7206 GPRESSURE: 128760 102.222 103.846 194.087 28.2581 246.245 7.54414 105.189 107.921 26.1908 PRESSAVG: 128760 14.3232 44.4213 66.9835 47.7095 48.1734 -13.4014 -0.10619 22.6836 43.8801 GPRESSAVG: 128760 13.4665 44.4294 56.3695 39.0107 45.9215 -12.4512 11.561 35.1452 45.927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128760 CPU: 388.299, 0.00296436/step Wall: 388.299, 0.00296436/step, 0.000197624 hours remaining, 209.570312 MB of memory in use. ENERGY: 128760 695.4771 1903.8158 1950.9394 108.6522 -215121.6428 19765.7365 114.0398 0.0000 31136.5865 -159446.3956 271.9236 -190582.9821 -159349.7057 270.1522 91.7015 124.8860 544882.0999 35.4589 35.1050 PRESSURE: 128800 111.461 -187.13 83.9984 -235.015 23.677 8.05898 -26.4149 31.1864 31.8619 GPRESSURE: 128800 178.932 -221.936 147.043 -232.852 40.2399 25.8379 -31.0478 -1.63628 58.3422 PRESSAVG: 128800 99.9914 -36.0952 172.524 -73.0428 13.2046 -5.92836 67.7526 38.8426 -97.9285 GPRESSAVG: 128800 106.205 -23.9805 178.088 -71.933 3.78726 -4.34631 64.6537 30.6453 -94.9428 TIMING: 128800 CPU: 388.416, 0.00293701/step Wall: 388.416, 0.00293701/step, 0.000163167 hours remaining, 209.570312 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: 128800 708.5270 1898.6428 1952.7111 113.1632 -214718.1183 19660.2293 116.3922 0.0000 30860.3371 -159408.1157 269.5110 -190268.4527 -159324.2710 270.2521 55.6668 92.5048 544664.3638 5.0892 5.0164 PRESSURE: 128840 -4.69576 -163.977 114.417 -156.391 -111.167 89.6784 26.3549 52.0716 86.685 GPRESSURE: 128840 110.299 -174.194 187.866 -142.869 -123.061 181.456 24.5746 -6.71094 91.7615 PRESSAVG: 128840 19.8148 -91.8933 16.559 -109.689 -108.59 23.5935 -80.5325 22.7913 146.044 GPRESSAVG: 128840 13.7195 -99.038 16.8722 -112.465 -101.771 20.8999 -86.3578 22.8566 146.528 TIMING: 128840 CPU: 388.534, 0.00294247/step Wall: 388.534, 0.00294247/step, 0.000130777 hours remaining, 209.570312 MB of memory in use. ENERGY: 128840 688.3111 1956.5138 1952.9954 98.4909 -214701.5126 19687.5360 108.2331 0.0000 30800.0502 -159409.3819 268.9845 -190209.4321 -159319.3041 269.5802 -9.7258 26.3331 544686.8756 19.0899 19.4919 PRESSURE: 128880 -183.658 -16.7147 85.5675 -57.4011 -451.534 -80.1348 2.97666 -167.429 -117.361 GPRESSURE: 128880 -206.491 16.1927 96.8369 -24.0869 -367.465 -44.0462 -5.60487 -237.606 -69.8294 PRESSAVG: 128880 -18.7511 -98.3134 99.825 -115.356 -158.542 17.4293 14.2788 -26.8643 174.884 GPRESSAVG: 128880 -18.5 -106.39 94.7234 -104.435 -154.903 20.6744 6.36083 -28.6925 172.732 TIMING: 128880 CPU: 388.651, 0.00292553/step Wall: 388.651, 0.00292553/step, 9.75177e-05 hours remaining, 209.570312 MB of memory in use. ENERGY: 128880 676.2740 1942.1366 1948.2111 109.2013 -214069.3800 19090.7358 110.2025 0.0000 30859.0212 -159333.5974 269.4995 -190192.6186 -159244.1838 269.8468 -250.8509 -214.5948 545432.7075 -0.8031 -0.2235 PRESSURE: 128920 85.6287 -85.4952 79.1922 -182.305 332.151 25.7502 15.5833 -41.8292 158.109 GPRESSURE: 128920 163.17 -121.246 86.5627 -150.464 332.606 15.8475 -5.88095 -40.0317 189.662 PRESSAVG: 128920 -172.157 78.4697 136.168 11.6918 -15.8941 63.6169 55.181 -29.1825 120.181 GPRESSAVG: 128920 -171.053 76.0295 144.135 4.76048 -17.4776 66.8404 56.7467 -34.1315 121.327 TIMING: 128920 CPU: 388.769, 0.00295901/step Wall: 388.769, 0.00295901/step, 6.57557e-05 hours remaining, 209.570312 MB of memory in use. ENERGY: 128920 689.9162 1890.0726 1961.0874 109.3121 -214722.2227 19676.6435 103.9580 0.0000 30964.2260 -159327.0069 270.4183 -190291.2329 -159234.8411 270.5055 191.9627 228.4791 543078.8259 -22.6235 -22.4012 PRESSURE: 128960 -74.5613 18.1569 211.758 -67.9855 -3.86373 107.289 139.972 15.2399 -228.487 GPRESSURE: 128960 -55.089 -27.762 210.359 -38.4747 55.2198 57.0566 166.93 26.4209 -207.288 PRESSAVG: 128960 63.2446 65.2456 45.9448 -28.7518 -12.5884 -20.7263 -12.8691 -83.6092 183.202 GPRESSAVG: 128960 56.1504 69.3668 35.6847 -32.4712 -6.04905 -25.1837 -11.2848 -82.7442 183.612 TIMING: 128960 CPU: 388.886, 0.00291613/step Wall: 388.886, 0.00291613/step, 3.24015e-05 hours remaining, 209.570312 MB of memory in use. ENERGY: 128960 666.0617 1960.1634 1944.4834 100.1280 -214247.0217 19259.1196 117.4472 0.0000 30860.3276 -159339.2910 269.5109 -190199.6185 -159241.1153 270.1851 -102.3038 -69.0524 544310.2975 77.9528 77.9045 PRESSURE: 129000 -499.522 155.331 119.983 75.0413 -145.293 103.507 10.8494 -52.9244 -371.67 GPRESSURE: 129000 -455.538 147.987 165.018 57.6492 -81.7336 172.13 77.3464 -84.7854 -369.511 PRESSAVG: 129000 -48.8441 76.9914 143.758 -3.7725 103.861 133.872 50.7224 8.54483 -117.092 GPRESSAVG: 129000 -52.1765 83.7091 154.402 -5.63496 107.944 129.282 50.6348 16.209 -116.512 TIMING: 129000 CPU: 389.003, 0.00293468/step Wall: 389.003, 0.00293467/step, 0 hours remaining, 209.570312 MB of memory in use. ENERGY: 129000 690.0055 1872.3169 1960.6726 111.9639 -214085.9753 19019.9534 114.0539 0.0000 31008.0996 -159308.9096 270.8014 -190317.0091 -159215.4878 269.9275 -338.8282 -302.2608 544909.2923 -20.6915 -20.2482 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 -498.94 157.02 117.138 76.7291 -146.065 101.838 8.0042 -54.5937 -373.152 GPRESSURE: 129000 -455.998 148.11 165.121 57.7718 -81.5987 172.065 77.4491 -84.8501 -368.732 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 129000 690.0055 1872.3169 1960.6726 111.9639 -214085.9749 19019.9534 114.0539 0.0000 31007.1805 -159309.8282 270.7934 -190317.0087 -159219.2723 270.7934 -339.3859 -302.1097 544909.2923 -339.3859 -302.1097 PRESSURE: 129040 85.6806 110.267 94.5553 15.8804 -39.7859 130.793 -25.2058 -48.0485 -63.1526 GPRESSURE: 129040 125.427 59.095 72.5892 -51.0454 -23.0816 220.107 9.51768 -75.151 -19.2626 PRESSAVG: 129040 -11.3371 200.04 75.6862 103.772 33.0172 43.5404 -35.3713 -122.601 -22.5434 GPRESSAVG: 129040 0.055843 196.788 71.8446 120.803 21.724 45.9708 -33.2943 -114.02 -24.2815 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129040 CPU: 389.354, 0.00292485/step Wall: 389.354, 0.00292485/step, 0.000454977 hours remaining, 209.695312 MB of memory in use. ENERGY: 129040 702.2595 1905.8926 1952.6057 97.7475 -214428.0923 19446.5729 112.7265 0.0000 30936.0313 -159274.2563 270.1721 -190210.2876 -159191.5788 270.1079 -5.7526 27.6944 543803.5763 -0.2877 -0.8339 PRESSURE: 129080 -142.448 22.7495 290.356 -59.762 -52.3075 225.317 103.271 -18.7102 187.346 GPRESSURE: 129080 -68.9035 40.952 199.709 22.9347 -36.3561 289.857 118.966 -63.5446 198.862 PRESSAVG: 129080 89.8303 106.11 128.06 25.9871 5.88645 183.112 -32.9581 -57.3479 41.8287 GPRESSAVG: 129080 85.4509 101.747 130.731 20.5157 7.75237 189.148 -31.2426 -68.355 44.0465 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129080 CPU: 389.47, 0.00290131/step Wall: 389.47, 0.00290131/step, 0.000419078 hours remaining, 209.695312 MB of memory in use. ENERGY: 129080 701.1843 1950.3078 1948.9836 94.2948 -214108.5833 19314.3682 110.4937 0.0000 30732.2864 -159256.6645 268.3927 -189988.9509 -159173.5245 269.2858 -2.4699 31.2009 544168.8398 45.8484 45.7499 PRESSURE: 129120 49.7276 -119.339 131.053 -192.712 -121.887 -167.065 -88.8231 -335.052 43.6616 GPRESSURE: 129120 43.2734 -96.8704 103.64 -179.91 -137.453 -160.224 -71.4161 -320.667 170.718 PRESSAVG: 129120 -87.2916 -98.4765 131.044 -185.116 -61.7005 65.4194 -86.9055 -134.939 156.303 GPRESSAVG: 129120 -85.7043 -84.7488 119.629 -193.943 -63.9791 59.7757 -82.494 -121.235 157.02 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129120 CPU: 389.587, 0.00292599/step Wall: 389.587, 0.00292599/step, 0.000390131 hours remaining, 209.695312 MB of memory in use. ENERGY: 129120 687.7558 1926.8975 1936.4936 96.9747 -214416.4579 19540.1367 109.2222 0.0000 30911.5229 -159207.4544 269.9580 -190118.9773 -159119.3437 269.5275 -9.4993 25.5129 544702.0721 2.4370 2.4454 PRESSURE: 129160 -281.859 78.3233 105.802 16.6274 4.10722 177.271 13.5981 132.707 -45.8917 GPRESSURE: 129160 -292.772 -17.921 144.556 120.705 67.2368 231.83 -39.9086 55.845 17.3463 PRESSAVG: 129160 -27.8585 -11.6749 141.452 -75.8191 -20.7733 99.7065 -28.2335 -5.67643 112.89 GPRESSAVG: 129160 -34.7537 -25.9678 155.223 -65.0822 -17.1981 95.7035 -34.2181 -16.7342 116.068 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129160 CPU: 389.704, 0.00291649/step Wall: 389.704, 0.00291649/step, 0.00035646 hours remaining, 209.695312 MB of memory in use. ENERGY: 129160 723.7007 1934.6508 1943.9820 101.7358 -214259.6184 19433.3228 114.9637 0.0000 30792.7165 -159214.5460 268.9205 -190007.2625 -159129.4130 269.8479 -107.8810 -69.3963 544789.4896 21.4195 21.3720 PRESSURE: 129200 -56.4716 -80.9759 10.7643 -96.5192 -111.231 -152.277 13.2285 -71.3908 159.356 GPRESSURE: 129200 -49.364 -75.0773 52.9018 -26.6977 -55.7972 -178.792 -44.5009 8.32247 200.206 PRESSAVG: 129200 -91.1777 108.836 59.7865 68.5058 -39.3851 64.908 42.2804 83.5351 26.8233 GPRESSAVG: 129200 -87.1563 110.741 50.0791 62.4614 -39.148 63.5726 40.3019 84.8787 22.4413 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129200 CPU: 389.821, 0.00293713/step Wall: 389.821, 0.00293713/step, 0.000326348 hours remaining, 209.695312 MB of memory 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 690.3050 1894.2235 1927.8512 115.6864 -214131.4742 19423.2571 115.0386 0.0000 30858.2970 -159106.8153 269.4932 -189965.1123 -159018.0622 269.3820 -2.7820 31.6815 544540.8512 -34.5798 -34.6210 PRESSURE: 129240 163.66 209.417 60.4919 228.609 -15.9668 50.8045 16.3139 162.651 -219.733 GPRESSURE: 129240 208.768 132.091 87.2616 315.699 44.5101 43.2069 25.6931 211.972 -203.889 PRESSAVG: 129240 71.4569 -65.8711 82.2761 -64.3403 37.8877 11.6194 58.3023 137.002 -24.7892 GPRESSAVG: 129240 73.0856 -67.0986 86.4095 -62.6128 40.1485 20.0643 56.7769 137.46 -27.2844 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129240 CPU: 389.94, 0.00296891/step Wall: 389.94, 0.00296891/step, 0.000296891 hours remaining, 209.695312 MB of memory in use. ENERGY: 129240 671.3629 1884.4440 1948.8636 93.5803 -213990.8196 19288.2000 110.4750 0.0000 30915.8717 -159078.0222 269.9960 -189993.8939 -158990.8670 270.2499 -24.0131 16.4631 544462.0530 28.1852 28.6499 PRESSURE: 129280 107.459 -99.5897 24.5651 -92.9733 -191.096 168.882 -41.39 191.711 -137.537 GPRESSURE: 129280 115.36 -86.8415 -53.7824 -114.575 -90.5834 124.039 -25.1374 213.327 -135.256 PRESSAVG: 129280 133.812 86.5109 62.3463 85.8994 -25.3251 76.2042 -5.00934 133.328 -105.113 GPRESSAVG: 129280 131.181 98.028 64.9945 81.5916 -26.8631 70.0451 1.52834 133.117 -100.834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129280 CPU: 390.057, 0.00293642/step Wall: 390.057, 0.00293642/step, 0.000261015 hours remaining, 209.695312 MB of memory in use. ENERGY: 129280 653.5104 1967.5507 1943.2657 94.3891 -214193.7033 19375.7880 100.3141 0.0000 30977.5124 -159081.3730 270.5343 -190058.8855 -158993.0927 270.3997 -73.7243 -36.8264 544642.2259 1.1247 1.1612 PRESSURE: 129320 -9.83407 -115.002 -178.784 -46.5228 3.42656 108.404 -124.13 77.275 32.9443 GPRESSURE: 129320 58.4429 -118.736 -172.112 -17.9031 -2.34058 111.405 -163.206 34.06 83.1949 PRESSAVG: 129320 -25.0501 -34.6807 -6.11426 5.18252 82.6922 144.681 3.02421 131.974 -87.8525 GPRESSAVG: 129320 -21.1593 -34.7167 -11.1557 -3.50012 82.6552 145.286 4.62375 126.852 -93.2764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129320 CPU: 390.176, 0.00296434/step Wall: 390.176, 0.00296434/step, 0.00023056 hours remaining, 209.695312 MB of memory in use. ENERGY: 129320 647.9059 1936.0123 1945.3873 108.6873 -214259.3383 19401.9536 108.6460 0.0000 31050.8593 -159059.8866 271.1749 -190110.7460 -158968.0909 271.2612 8.8456 46.4324 543950.3045 -10.0701 -10.5935 PRESSURE: 129360 -26.1969 -55.7976 -49.7577 43.8682 -160.119 24.9347 48.5165 -56.1192 162.641 GPRESSURE: 129360 -3.97571 -133.482 -56.2271 38.9847 -107.42 63.9378 62.0404 -47.1082 212.14 PRESSAVG: 129360 93.159 -99.8413 -79.6688 -17.1161 -81.2153 76.5449 -7.15042 31.8398 -32.2794 GPRESSAVG: 129360 89.5885 -106.751 -77.4414 -9.6719 -82.4966 73.0669 -9.96785 47.8915 -26.9716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129360 CPU: 390.293, 0.00293065/step Wall: 390.293, 0.00293065/step, 0.000195377 hours remaining, 209.695312 MB of memory in use. ENERGY: 129360 701.7028 1901.9931 1933.9456 104.7432 -214424.7911 19534.3535 109.7602 0.0000 31156.5109 -158981.7818 272.0976 -190138.2926 -158894.4500 270.6574 -7.8916 33.5816 544449.4141 -6.7786 -6.6266 PRESSURE: 129400 -54.3081 -11.3227 -65.3735 79.8149 213.45 -47.988 -18.5501 -186.286 -189.751 GPRESSURE: 129400 1.63804 -12.0942 14.5793 66.4348 212.516 -44.7255 -56.4923 -229.276 -138.999 PRESSAVG: 129400 -54.567 15.3219 -63.8894 113.587 -58.4716 24.4871 9.70561 -100.448 128.353 GPRESSAVG: 129400 -54.6764 7.19555 -63.0717 110.873 -57.0776 29.8252 4.9087 -115.457 127.421 TIMING: 129400 CPU: 390.411, 0.00293489/step Wall: 390.411, 0.00293489/step, 0.000163049 hours remaining, 209.695312 MB of memory in use. ENERGY: 129400 664.1299 1885.7038 1938.8148 113.8107 -214062.5290 19416.5873 110.9587 0.0000 31025.2371 -158907.2866 270.9511 -189932.5237 -158813.0214 271.1880 -10.2031 25.0515 545234.3872 5.1049 5.2223 PRESSURE: 129440 -142.031 -144.733 -255.89 -101.924 -166.265 11.6055 -194.329 -22.0172 -31.3045 GPRESSURE: 129440 -116.342 -91.7589 -264.891 -119.725 -112.736 76.2625 -263.999 -1.04546 -21.4804 PRESSAVG: 129440 -55.6094 -170.132 -112.292 -109.776 108.476 59.6486 -70.9297 -32.8723 22.5427 GPRESSAVG: 129440 -53.0947 -167.983 -103.151 -99.16 103.967 56.6908 -75.8716 -22.2634 25.4551 TIMING: 129440 CPU: 390.528, 0.00293142/step Wall: 390.528, 0.00293142/step, 0.000130285 hours remaining, 209.695312 MB of memory in use. ENERGY: 129440 687.8997 1883.0894 1952.2406 109.5417 -213946.1833 19241.1510 107.0264 0.0000 31092.0516 -158873.1829 271.5346 -189965.2345 -158784.3326 271.6079 -113.2001 -83.5195 544673.3934 25.1364 25.4426 PRESSURE: 129480 -136.177 -100.782 -61.4122 -123.417 -37.2672 -207.213 -56.739 -123.843 -154.046 GPRESSURE: 129480 -92.7032 -137.296 -10.4102 -85.2251 -12.5188 -113.791 -135.13 -186.853 -116.893 PRESSAVG: 129480 7.25844 -78.0157 -18.5835 -61.7433 15.0924 -30.884 17.7965 -0.50307 -40.7974 GPRESSAVG: 129480 3.81991 -67.2185 -27.3343 -72.044 22.1075 -30.9411 20.1008 -8.44093 -44.431 TIMING: 129480 CPU: 390.646, 0.00295257/step Wall: 390.646, 0.00295257/step, 9.84189e-05 hours remaining, 209.695312 MB of memory in use. ENERGY: 129480 666.8637 1904.4419 1948.4123 99.9851 -213724.3803 19161.0820 105.6844 0.0000 31050.8960 -158787.0149 271.1752 -189837.9109 -158708.4734 270.7511 -109.1633 -74.0382 544586.8324 -6.1489 -6.1679 PRESSURE: 129520 -49.5496 -61.328 -64.0778 -88.271 -296.931 -397.881 -83.5257 -255.872 -28.4938 GPRESSURE: 129520 -10.2782 -90.9769 -39.9095 -57.0044 -279.357 -421.437 -32.4432 -193.62 16.3905 PRESSAVG: 129520 84.1651 -77.7069 -26.0848 -115.925 -30.5246 -144.676 -29.1904 -19.9746 19.1633 GPRESSAVG: 129520 86.2971 -86.333 -25.4352 -119.057 -32.9619 -141.59 -28.0509 -20.9978 20.2066 TIMING: 129520 CPU: 390.762, 0.0029152/step Wall: 390.762, 0.0029152/step, 6.47823e-05 hours remaining, 209.695312 MB of memory in use. ENERGY: 129520 703.1747 1881.7950 1939.1004 105.8002 -213688.5943 19059.3609 109.4979 0.0000 31128.5075 -158761.3577 271.8530 -189889.8652 -158672.2058 270.9281 -124.9915 -91.0817 544453.4778 24.2679 24.5139 PRESSURE: 129560 28.4496 63.5721 -177.765 22.0837 -51.9079 -315.031 -144.099 -286.502 -196.151 GPRESSURE: 129560 79.8976 60.4695 -187.986 19.3888 -0.122568 -346.297 -112.505 -229.52 -210.25 PRESSAVG: 129560 -1.19753 -81.2115 -62.0577 -105.32 28.3922 -345.001 -66.8142 -250.016 20.8362 GPRESSAVG: 129560 -4.05388 -76.1928 -61.7756 -102.082 29.5037 -337.647 -61.8588 -260.379 21.2342 TIMING: 129560 CPU: 390.881, 0.00296339/step Wall: 390.881, 0.00296339/step, 3.29266e-05 hours remaining, 209.695312 MB of memory in use. ENERGY: 129560 693.5955 1921.6857 1929.7989 113.2920 -213858.5236 19224.8202 102.1769 0.0000 31120.7493 -158752.4051 271.7852 -189873.1544 -158660.9202 271.4237 -73.2031 -43.4916 544387.3382 16.0103 15.5614 PRESSURE: 129600 -137.539 69.2814 -106.267 28.6076 -111.335 -75.4643 -97.6696 -144.879 -149.457 GPRESSURE: 129600 -103.516 35.9004 8.83807 47.6736 -66.0692 -82.6565 -189.241 -174.613 -116.483 PRESSAVG: 129600 56.6844 124.795 -89.0795 75.553 28.0813 -131.228 -69.6761 -157.394 -43.4143 GPRESSAVG: 129600 60.455 124.399 -89.9643 74.7832 22.5865 -146.844 -71.6599 -142.904 -41.741 TIMING: 129600 CPU: 390.997, 0.00288911/step Wall: 390.997, 0.00288911/step, 0 hours remaining, 209.695312 MB of memory 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 690.8113 1873.9927 1966.8421 109.7018 -213883.6175 19300.4485 105.9982 0.0000 31097.4455 -158738.3774 271.5817 -189835.8229 -158650.0053 271.7378 -132.7772 -95.3562 545892.4648 13.7838 13.7668 TCL: Setting parameter langevintemp to 275 TCL: Setting parameter langevinpistontemp to 275 TCL: Running for 600 steps PRESSURE: 129600 -139.717 70.4439 -109.042 29.7699 -111.026 -76.2077 -100.445 -145.622 -145.959 GPRESSURE: 129600 -104.573 36.1424 8.9549 47.9154 -66.407 -82.4176 -189.125 -174.374 -115.708 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 690.8113 1873.9927 1966.8421 109.7018 -213883.6174 19300.4485 105.9982 0.0000 31096.5148 -158739.3080 271.5736 -189835.8228 -158648.4025 271.5736 -132.2341 -95.5626 545892.4648 -132.2341 -95.5626 PRESSURE: 129640 265.677 2.53411 -159.451 -17.6665 -258.315 -49.281 -99.9272 -42.4677 -208.256 GPRESSURE: 129640 306.676 28.6514 -109.836 -113.809 -210.525 -140.666 -165.877 20.5249 -188.252 PRESSAVG: 129640 84.8269 -76.4443 -47.8058 -97.6224 -129.366 11.2901 -6.08899 -10.1665 -75.6268 GPRESSAVG: 129640 85.5429 -76.9906 -54.0913 -95.5996 -122.945 15.8538 -9.65975 -6.82647 -81.9655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129640 CPU: 391.121, 0.00294433/step Wall: 391.121, 0.00294433/step, 0.000458008 hours remaining, 209.695312 MB of memory in use. ENERGY: 129640 667.5060 1960.2475 1946.7671 109.4711 -213859.2850 19298.4851 114.2010 0.0000 31022.1898 -158740.4175 270.9245 -189762.6073 -158653.3017 271.5294 -66.9645 -30.7007 546566.5190 -40.0554 -39.7892 PRESSURE: 129680 -36.7139 73.1563 74.9481 63.0986 108.437 -117.215 97.1841 -89.6983 -155.334 GPRESSURE: 129680 27.0813 15.682 59.1063 67.2206 91.6397 -115.337 89.5996 -67.7193 -105.468 PRESSAVG: 129680 59.1834 6.73916 -51.4391 -14.8613 94.6474 -79.6257 -11.0615 -74.267 -66.0986 GPRESSAVG: 129680 59.5427 4.27122 -41.8574 -12.0229 90.4543 -70.729 -10.7885 -84.9817 -63.1577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129680 CPU: 391.239, 0.00295079/step Wall: 391.239, 0.00295079/step, 0.000426225 hours remaining, 209.695312 MB of memory in use. ENERGY: 129680 682.9243 1929.7039 1962.0658 115.7206 -213683.6815 19356.7130 103.9272 0.0000 30825.8859 -158706.7408 269.2101 -189532.6267 -158617.0838 271.2555 -27.8703 4.4176 547042.7957 29.2440 28.9464 PRESSURE: 129720 -105.251 -95.4684 49.0492 -89.5767 -241.342 170.312 66.4021 109.665 -229.865 GPRESSURE: 129720 -71.9196 12.1702 92.687 -75.2638 -183.066 205.391 23.9535 132.409 -207.93 PRESSAVG: 129720 24.6242 -55.8676 55.9633 -49.3433 -29.8162 53.1705 76.9849 47.0301 -143.204 GPRESSAVG: 129720 23.9488 -52.1799 57.4684 -53.3083 -25.922 45.5511 75.6437 48.7215 -145.472 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129720 CPU: 391.357, 0.00296091/step Wall: 391.357, 0.00296091/step, 0.000394788 hours remaining, 209.695312 MB of memory in use. ENERGY: 129720 706.0399 1920.4334 1974.8481 105.0187 -213530.1418 19048.1956 103.0478 0.0000 31050.9739 -158621.5845 271.1759 -189672.5584 -158530.4693 271.2295 -192.1528 -154.3052 547604.0945 -49.4653 -49.1484 PRESSURE: 129760 125.583 130.961 87.4624 104.192 -71.4497 -54.1388 74.2273 -124.71 429.807 GPRESSURE: 129760 205.447 202.899 131.018 85.7945 -76.9398 -46.8948 33.031 -148.775 456.757 PRESSAVG: 129760 66.0031 15.0918 -44.8058 12.0391 -75.932 167.132 -33.6489 83.687 171.591 GPRESSAVG: 129760 63.9936 13.1511 -49.3068 17.6185 -79.4966 172.209 -27.0585 83.2853 177.694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129760 CPU: 391.475, 0.00294504/step Wall: 391.475, 0.00294504/step, 0.000359949 hours remaining, 209.695312 MB of memory in use. ENERGY: 129760 687.4584 1921.9490 1951.1839 99.9344 -213704.8393 19433.8378 109.3013 0.0000 30993.8404 -158507.3343 270.6769 -189501.1746 -158426.2158 271.7317 161.3135 195.0883 546229.2631 53.8875 54.0636 PRESSURE: 129800 -442.156 184.648 -80.5906 96.0063 -114.343 42.6792 -144.926 63.2276 -228.811 GPRESSURE: 129800 -351.679 175.296 -59.4218 4.61265 -119.712 -45.3282 -124.646 -0.629569 -200.09 PRESSAVG: 129800 20.5289 43.3565 -20.791 -20.9229 12.6479 34.0308 -56.3986 3.76596 42.1624 GPRESSAVG: 129800 27.828 34.3595 -16.3735 -21.5675 10.6253 32.8235 -54.3342 7.69793 37.0058 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129800 CPU: 391.592, 0.00292693/step Wall: 391.592, 0.00292693/step, 0.000325214 hours remaining, 209.695312 MB of memory in use. ENERGY: 129800 714.1056 1882.3408 1963.1304 99.8279 -213451.7197 19103.8924 117.0147 0.0000 31041.4879 -158529.9199 271.0930 -189571.4078 -158442.5164 271.6821 -261.7702 -223.8268 547074.3796 25.1130 25.1531 PRESSURE: 129840 17.1629 -107.723 81.9353 -181.983 -157.5 82.7277 -7.35277 181.839 -74.3152 GPRESSURE: 129840 99.6518 -128.929 54.3008 -149.227 -119.434 109.811 -43.8457 157.695 -90.8094 PRESSAVG: 129840 -80.5198 31.8273 2.48247 -61.5499 -87.9018 30.0091 -74.0995 96.4723 -42.9213 GPRESSAVG: 129840 -83.1453 34.5126 3.77075 -56.0118 -83.5339 22.2914 -83.2199 101.939 -45.0729 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129840 CPU: 391.711, 0.00295471/step Wall: 391.711, 0.00295471/step, 0.000295471 hours remaining, 209.695312 MB of memory in use. ENERGY: 129840 717.8648 1913.8365 1952.6592 108.5945 -213541.2101 19185.2875 120.0404 0.0000 31010.3435 -158532.5837 270.8210 -189542.9272 -158444.2038 272.1961 -71.5506 -36.8640 546810.7815 -70.4476 -70.5840 PRESSURE: 129880 73.0484 114.683 219.481 50.3987 -228.597 -58.9936 99.1789 4.0509 79.0423 GPRESSURE: 129880 74.446 101.693 100.215 -39.7791 -123.618 -101.178 134.878 -20.3717 70.5296 PRESSAVG: 129880 120.723 -158.291 22.3348 -216.019 -98.5135 -42.6069 -88.9095 66.8537 44.3943 GPRESSAVG: 129880 118.377 -149.967 21.107 -232.091 -98.6953 -38.6573 -85.3898 60.6651 45.356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129880 CPU: 391.829, 0.00296021/step Wall: 391.829, 0.00296021/step, 0.00026313 hours remaining, 209.695312 MB of memory in use. ENERGY: 129880 673.8138 1941.7290 1963.2783 116.2384 -213676.5811 19262.2426 106.5724 0.0000 31111.3139 -158501.3928 271.7028 -189612.7067 -158411.2759 271.0373 -25.5021 7.1193 546717.7198 22.2012 21.6792 PRESSURE: 129920 -284.195 -49.4721 96.6191 -46.3898 -183.611 63.1324 31.9551 1.54118 -249.498 GPRESSURE: 129920 -181.458 -59.1692 182.294 78.474 -163.588 109.931 8.63148 -7.59831 -260.204 PRESSAVG: 129920 37.9143 68.4612 118.491 29.2042 61.7145 134.094 16.1317 123.46 -117.818 GPRESSAVG: 129920 37.7888 62.0446 120.433 45.8975 63.0568 134.18 19.8992 122.219 -119.518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129920 CPU: 391.946, 0.00293632/step Wall: 391.946, 0.00293632/step, 0.000228381 hours remaining, 209.695312 MB of memory in use. ENERGY: 129920 699.9001 1917.5728 1955.8505 101.9815 -213377.8163 19049.0813 110.5720 0.0000 31127.5628 -158415.2954 271.8447 -189542.8581 -158327.4203 271.5440 -239.1014 -201.7499 547590.6253 -6.0630 -6.2240 PRESSURE: 129960 -303.705 -202.383 29.0389 -147.668 61.88 260.622 50.9813 148.096 -163.141 GPRESSURE: 129960 -250.877 -183.74 -38.2936 -156.456 30.0162 218.921 47.1148 153.259 -75.1098 PRESSAVG: 129960 60.6399 -58.2447 6.79864 -25.8823 46.1487 81.6368 -3.66654 -6.42819 -102.364 GPRESSAVG: 129960 60.1221 -47.0462 1.51544 -42.7324 40.544 84.088 -1.16542 -0.301564 -95.0529 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129960 CPU: 392.063, 0.00292268/step Wall: 392.063, 0.00292268/step, 0.000194845 hours remaining, 209.695312 MB of memory in use. ENERGY: 129960 677.2028 1918.2577 1970.9669 112.3522 -213609.0376 19386.4645 108.3063 0.0000 31078.6953 -158356.7921 271.4180 -189435.4873 -158272.6144 271.5449 -134.9886 -98.6568 547145.5643 1.4747 1.8711 PRESSURE: 130000 -99.3174 -150.687 73.6442 -95.4405 -271.174 -10.8048 -15.7888 -172.227 -337.978 GPRESSURE: 130000 -71.862 -100.205 22.2111 -72.396 -213.703 -59.9351 33.5919 -92.7528 -323.069 PRESSAVG: 130000 -102.69 -68.6464 8.27277 -15.1099 -26.9415 123.369 -23.8014 -18.1552 -45.3448 GPRESSAVG: 130000 -101.305 -72.3718 3.74488 -8.44779 -21.4167 128.477 -22.4966 -21.8279 -52.6075 TIMING: 130000 CPU: 392.183, 0.00299517/step Wall: 392.183, 0.00299517/step, 0.000166398 hours remaining, 209.695312 MB of memory 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 700.1345 1926.2844 1975.7941 98.0503 -213709.4222 19168.3883 111.8621 0.0000 31399.5168 -158329.3916 274.2198 -189728.9085 -158236.4527 272.0369 -236.1564 -202.8781 547040.6495 -58.3253 -58.4429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES PRESSURE: 130040 480.438 -57.7547 -3.67326 -1.7985 -36.3205 -156.571 -181.512 -186.317 179.48 GPRESSURE: 130040 525.73 -71.3491 19.1014 -16.9242 -49.2723 -99.0979 -188.081 -176.698 256.235 PRESSAVG: 130040 55.9432 -161.097 42.4609 -92.6518 -61.3024 1.57883 -89.4778 -99.9835 12.7681 GPRESSAVG: 130040 55.0513 -156.7 48.1921 -89.9068 -64.5746 -4.19198 -90.4769 -104.059 16.6834 TIMING: 130040 CPU: 392.428, 0.00611194/step Wall: 392.428, 0.00611193/step, 0.000271642 hours remaining, 209.695312 MB of memory in use. ENERGY: 130040 675.2186 1899.2331 1963.6336 107.6515 -213684.2101 19520.8225 102.0275 0.0000 31032.7309 -158382.8925 271.0166 -189415.6234 -158293.4436 272.1613 207.8658 244.2308 545900.1273 2.4696 2.3867 PRESSURE: 130080 -238.151 18.2748 237.088 24.0031 -285.553 93.3559 91.4193 -8.82562 83.1527 GPRESSURE: 130080 -198.251 -29.3601 184.557 -43.3116 -236.278 84.8193 123.363 4.18197 114.588 PRESSAVG: 130080 -56.6655 -46.0258 170.949 -6.96677 3.31239 -78.1692 -3.87397 -133.018 136.728 GPRESSAVG: 130080 -57.2459 -60.4349 167.425 -10.1267 7.53894 -78.2302 -7.02276 -136.77 133.444 TIMING: 130080 CPU: 392.546, 0.0029668/step Wall: 392.546, 0.00296679/step, 9.88932e-05 hours remaining, 209.695312 MB of memory in use. ENERGY: 130080 692.8305 1887.8387 1951.3606 109.4913 -213594.3913 19165.7846 109.3269 0.0000 31304.7198 -158373.0388 273.3919 -189677.7587 -158276.4424 272.2302 -146.8504 -106.6469 547080.2127 27.7917 27.9123 PRESSURE: 130120 -80.7654 -63.4349 207.361 -97.7186 14.3777 -174.291 87.9959 -248.454 -13.2809 GPRESSURE: 130120 -55.6072 -41.7984 160.245 -194.258 28.4607 -113.886 68.1237 -310.865 61.7526 PRESSAVG: 130120 30.4807 11.5006 166.596 -12.0657 -161.163 -50.5933 32.435 -141.86 62.0373 GPRESSAVG: 130120 29.3208 22.841 159.151 -13.926 -167.824 -48.5009 38.7826 -139.933 69.8296 TIMING: 130120 CPU: 392.665, 0.00296059/step Wall: 392.665, 0.0029606/step, 6.57911e-05 hours remaining, 209.695312 MB of memory in use. ENERGY: 130120 660.6863 1947.3007 1973.0210 105.8302 -213694.6480 19325.1294 117.4600 0.0000 31276.0856 -158289.1348 273.1418 -189565.2204 -158199.0258 272.8792 -26.5562 11.5354 546274.7930 -22.8817 -22.8913 PRESSURE: 130160 -240.335 70.4302 224.768 39.9135 -190.052 23.1522 163.798 -91.3037 103.209 GPRESSURE: 130160 -219.592 -7.40033 244.505 140.761 -110.948 -10.5977 141.214 -135.056 115.984 PRESSAVG: 130160 0.231165 96.259 53.6541 59.6479 -63.016 -84.5634 -39.1494 -190.605 121.413 GPRESSAVG: 130160 0.238831 83.3111 56.9544 58.2774 -56.6198 -85.7422 -44.5798 -190.783 114.019 TIMING: 130160 CPU: 392.783, 0.00296172/step Wall: 392.783, 0.00296172/step, 3.2908e-05 hours remaining, 209.695312 MB of memory in use. ENERGY: 130160 668.9367 1908.8785 1981.3525 103.2345 -213309.3995 18988.8960 113.9560 0.0000 31305.9126 -158238.2328 273.4023 -189544.1453 -158154.7943 272.9254 -109.0594 -71.5189 545385.0541 19.5426 19.2126 PRESSURE: 130200 98.2008 -200.902 81.0738 -193.778 -12.0386 87.7699 74.1833 60.7437 -36.2319 GPRESSURE: 130200 126.924 -285.859 53.6434 -158.146 -7.20444 117.984 39.9542 43.9669 35.0204 PRESSAVG: 130200 -144.074 -76.4261 170.55 -88.7208 -68.2787 -2.99074 139.724 -69.6406 122.588 GPRESSAVG: 130200 -145.234 -74.7366 175.795 -77.6181 -67.5253 -7.30075 142.538 -59.305 123.102 TIMING: 130200 CPU: 392.9, 0.00292974/step Wall: 392.9, 0.00292974/step, 0 hours remaining, 209.695312 MB of memory in use. ENERGY: 130200 666.5372 1891.6654 1955.1572 109.2052 -213273.9450 19275.0353 114.1579 0.0000 31004.7565 -158257.4304 270.7722 -189262.1869 -158165.4027 272.4058 16.6434 51.5801 545061.6211 -29.9216 -29.8856 TCL: Setting parameter langevintemp to 276 TCL: Setting parameter langevinpistontemp to 276 TCL: Running for 600 steps PRESSURE: 130200 99.94 -200.362 85.3933 -193.238 -12.0851 88.9574 78.5026 61.9311 -37.3446 GPRESSURE: 130200 126.482 -286.06 54.6825 -158.348 -7.28281 118.616 40.9932 44.5992 35.2173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 130200 666.5372 1891.6654 1955.1572 109.2052 -213273.9455 19275.0353 114.1579 0.0000 31003.8218 -158258.3656 270.7641 -189262.1874 -158166.8005 270.7641 16.8368 51.4720 545061.6211 16.8368 51.4720 PRESSURE: 130240 89.0627 118.962 58.8288 148.322 291.326 42.2139 79.038 -29.8499 -87.6963 GPRESSURE: 130240 101.862 111.061 1.64865 136.957 367.12 37.0514 111.59 -25.6188 -71.3252 PRESSAVG: 130240 82.3195 -29.3854 25.4292 -13.23 114.915 83.7261 45.7986 32.1497 -32.837 GPRESSAVG: 130240 85.5084 -29.5072 33.386 -11.6794 109.951 87.8067 38.899 21.9693 -31.4562 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130240 CPU: 393.024, 0.00291446/step Wall: 393.024, 0.00291446/step, 0.000453361 hours remaining, 209.695312 MB of memory in use. ENERGY: 130240 695.1539 1921.3155 1943.5098 99.2717 -213619.4702 19378.3805 111.2673 0.0000 31294.9564 -158175.6151 273.3066 -189470.5714 -158091.9793 273.1605 97.5641 132.5524 544998.8666 54.7991 54.6676 PRESSURE: 130280 139.706 43.2679 148.026 90.3166 -280.947 129.333 107.194 28.3385 -475.757 GPRESSURE: 130280 145.416 -10.2334 42.9962 158.907 -283.855 128.795 130.62 95.3402 -388.432 PRESSAVG: 130280 171.536 -49.5643 173.018 -1.0719 40.547 122.107 153.787 46.1837 -251.174 GPRESSAVG: 130280 172.982 -48.6568 177.15 -9.98822 38.0596 123.298 148.393 52.6567 -251.786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130280 CPU: 393.141, 0.00292847/step Wall: 393.141, 0.00292847/step, 0.000423002 hours remaining, 209.695312 MB of memory in use. ENERGY: 130280 723.1029 1977.1209 1947.1064 116.2257 -213477.4453 19101.8030 109.4761 0.0000 31314.4772 -158188.1332 273.4771 -189502.6104 -158102.5811 273.0200 -205.6662 -175.6236 545758.7264 -13.0305 -13.5816 PRESSURE: 130320 266.517 36.5721 130.449 93.0825 -317.861 -52.2082 31.0342 -108.924 -409.243 GPRESSURE: 130320 305.798 100.915 1.12962 107.142 -260.718 -59.5033 59.7648 -110.988 -402.084 PRESSAVG: 130320 190.694 -49.0782 50.4397 4.01477 102.983 39.6713 -25.5461 -48.2072 -369.41 GPRESSAVG: 130320 190.606 -46.7266 34.4099 10.3854 101.073 39.3132 -16.3997 -49.7624 -367.45 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130320 CPU: 393.257, 0.00291242/step Wall: 393.257, 0.00291242/step, 0.000388323 hours remaining, 209.695312 MB of memory in use. ENERGY: 130320 693.9333 1949.3042 1975.7675 104.9149 -213110.8895 19007.6752 110.5143 0.0000 31141.3885 -158127.3918 271.9655 -189268.7803 -158041.2370 273.4639 -153.5291 -119.0015 545819.7620 -25.2441 -25.2567 PRESSURE: 130360 -37.1071 -87.6704 246.968 -49.3484 -93.4809 123.186 149.674 81.3997 -71.9096 GPRESSURE: 130360 23.7069 -65.2872 255.684 -48.4977 -120.243 232.834 178.205 26.984 -3.82964 PRESSAVG: 130360 179.824 -19.7473 124.166 19.3226 -100.289 -4.56173 34.4412 -52.057 -201.248 GPRESSAVG: 130360 177.071 -18.6206 130.356 21.6384 -98.1495 -4.15056 35.9063 -47.1112 -200.801 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130360 CPU: 393.374, 0.00291511/step Wall: 393.374, 0.00291511/step, 0.000356291 hours remaining, 209.695312 MB of memory in use. ENERGY: 130360 707.7966 1962.2517 1984.1385 105.6222 -213331.4206 19028.4626 115.4172 0.0000 31387.0035 -158040.7284 274.1105 -189427.7319 -157946.9416 273.4602 -67.4992 -33.4552 544942.1783 -40.5710 -40.6265 PRESSURE: 130400 1.84447 -40.3958 51.0592 13.2318 114.601 141.511 -129.801 143.987 303.753 GPRESSURE: 130400 -1.58089 -40.1889 59.0283 23.6472 174.233 121.748 -12.332 81.9095 350.663 PRESSAVG: 130400 33.1427 -98.3371 117.407 -50.2731 -55.7346 197.316 -26.0749 186.833 68.4583 GPRESSAVG: 130400 31.3927 -103.256 111.787 -50.8157 -54.871 201.514 -28.6036 178.337 69.5732 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130400 CPU: 393.49, 0.00291081/step Wall: 393.49, 0.00291081/step, 0.000323423 hours remaining, 209.695312 MB of memory 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 710.3460 1879.7326 1980.4655 112.1768 -213278.3439 19108.3172 119.6747 0.0000 31367.0733 -158000.5577 273.9365 -189367.6310 -157912.7292 273.8073 140.0660 174.4384 544405.2606 15.2888 15.3650 PRESSURE: 130440 -34.3534 -166.491 207.42 -89.7109 241.896 -0.271708 19.2544 -1.12094 235.415 GPRESSURE: 130440 62.851 -191.656 240.701 -67.3666 267.803 47.4881 56.3219 -15.7806 214.797 PRESSAVG: 130440 -118.909 -121.847 203.333 -55.299 58.0578 1.34933 18.1704 -7.36556 172.344 GPRESSAVG: 130440 -120.465 -121.467 203.444 -59.1672 65.6 -13.3129 23.4006 2.28928 165.475 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130440 CPU: 393.606, 0.00289476/step Wall: 393.606, 0.00289476/step, 0.000289476 hours remaining, 209.695312 MB of memory in use. ENERGY: 130440 698.3563 1959.6351 1973.8462 100.3605 -213556.4772 19266.3865 118.7818 0.0000 31463.3659 -157975.7449 274.7774 -189439.1108 -157884.1811 274.2145 147.6526 181.8172 545079.3691 37.1642 36.8703 PRESSURE: 130480 37.4447 -51.8479 -32.0556 2.28395 119.751 65.4079 -145.88 116.011 -82.1455 GPRESSURE: 130480 55.5457 -54.6625 32.7336 21.0722 136.172 99.9585 -74.8155 96.8595 -19.2382 PRESSAVG: 130480 -116.249 -56.533 77.7946 14.7115 -0.0652429 -142.232 -78.3098 -93.2997 -12.7028 GPRESSAVG: 130480 -115.405 -52.8058 92.1275 9.56088 -8.80913 -129.419 -85.743 -99.5232 -4.67015 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130480 CPU: 393.722, 0.00289088/step Wall: 393.722, 0.00289088/step, 0.000256967 hours remaining, 209.695312 MB of memory in use. ENERGY: 130480 661.1657 1926.2543 1944.0959 115.6700 -213482.9692 19224.0306 119.7587 0.0000 31430.2691 -158061.7249 274.4884 -189491.9939 -157971.5530 273.7563 25.0166 57.4932 545963.2036 -43.0058 -42.9616 PRESSURE: 130520 -108.317 -50.5262 -34.5581 -30.093 44.429 -109.44 -55.1651 -169.648 -269.699 GPRESSURE: 130520 -70.3998 12.8973 -81.331 -34.5673 83.8469 -58.7418 -43.6324 -165.085 -234.167 PRESSAVG: 130520 12.3711 -54.3687 38.9147 -22.8246 63.2374 40.9697 -17.3759 29.1383 -66.9061 GPRESSAVG: 130520 15.4516 -54.068 22.7228 -21.363 63.2934 38.8624 -6.71402 27.7107 -70.5211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130520 CPU: 393.839, 0.00292889/step Wall: 393.839, 0.00292889/step, 0.000227802 hours remaining, 209.695312 MB of memory in use. ENERGY: 130520 671.7063 1951.2463 1954.8379 108.3233 -213220.0219 19251.9339 116.9222 0.0000 31087.8178 -158077.2342 271.4976 -189165.0520 -157986.2251 273.2112 -111.1958 -73.5733 547128.2127 2.9008 2.7413 PRESSURE: 130560 264.269 -162.303 183.574 -160.809 437.642 104.434 217.714 26.4134 35.9552 GPRESSURE: 130560 245.708 -87.9418 96.7719 -121.377 498.482 155.916 230.334 16.8306 100.887 PRESSAVG: 130560 25.9996 -78.0874 82.5822 -67.6675 14.4999 85.816 99.7812 14.6721 -7.51244 GPRESSAVG: 130560 23.708 -82.3762 93.3461 -61.8457 15.7164 81.171 91.8944 24.7231 -7.12973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130560 CPU: 393.955, 0.00290487/step Wall: 393.955, 0.00290487/step, 0.000193658 hours remaining, 209.695312 MB of memory in use. ENERGY: 130560 637.0724 1870.1693 1956.7727 109.4637 -213565.7667 19570.7335 114.8677 0.0000 31303.8536 -158002.8339 273.3843 -189306.6875 -157913.9576 273.3675 245.9555 281.6926 545955.1317 10.9957 10.7649 PRESSURE: 130600 -123.532 190.804 74.3608 136.052 -253.291 254.85 78.6014 206.124 -55.9145 GPRESSURE: 130600 -64.4087 176.023 77.6118 274.013 -221.958 284.14 100.513 192.072 -38.624 PRESSAVG: 130600 -34.262 97.1853 50.6407 73.5848 58.8481 142.822 75.5886 69.8285 -27.282 GPRESSAVG: 130600 -30.4229 98.3542 48.4165 67.4345 58.7348 154.362 77.5788 58.9123 -30.8582 TIMING: 130600 CPU: 394.072, 0.00291211/step Wall: 394.072, 0.00291211/step, 0.000161784 hours remaining, 209.695312 MB of memory in use. ENERGY: 130600 652.5686 1924.5285 1965.2255 114.1680 -212930.5087 18926.6874 117.6208 0.0000 31229.2862 -158000.4237 272.7331 -189229.7099 -157907.2752 273.2244 -144.2459 -108.3303 547701.3664 -0.8986 -0.8487 PRESSURE: 130640 199.933 -100.084 187.987 -179.622 -36.535 107.627 198.868 24.6671 17.3133 GPRESSURE: 130640 239.608 -19.6909 142.818 -239.216 14.6599 126.497 190.598 64.9336 37.0543 PRESSAVG: 130640 20.6233 41.0048 110.804 -34.1453 -91.8017 163.793 94.517 112.885 47.2957 GPRESSAVG: 130640 19.5606 50.083 113.698 -35.6734 -95.6017 149.765 94.406 119.497 52.1854 TIMING: 130640 CPU: 394.187, 0.00289524/step Wall: 394.187, 0.00289524/step, 0.000128677 hours remaining, 209.695312 MB of memory in use. ENERGY: 130640 699.9671 2020.5725 1957.1249 99.0903 -213292.8841 19217.5001 108.5394 0.0000 31223.3908 -157966.6989 272.6816 -189190.0897 -157877.1163 272.6380 60.2372 97.1074 547079.2421 -7.9609 -7.9519 PRESSURE: 130680 -21.392 64.6741 -193.104 19.0746 -126.275 56.896 -102.947 10.9981 53.2009 GPRESSURE: 130680 8.79017 2.16833 -184.288 91.6266 -73.4253 35.4089 -100.896 6.63131 73.9009 PRESSAVG: 130680 76.7716 50.3793 8.13058 -13.4956 -146.133 128.31 64.2699 65.5945 74.9427 GPRESSAVG: 130680 71.7235 40.8672 5.15599 -7.21657 -141.733 125.213 67.733 68.5247 76.1514 TIMING: 130680 CPU: 394.303, 0.00289799/step Wall: 394.303, 0.00289799/step, 9.65997e-05 hours remaining, 209.695312 MB of memory in use. ENERGY: 130680 682.3946 1934.2537 1962.3501 104.1129 -213234.6053 19192.1164 101.9846 0.0000 31330.7601 -157926.6329 273.6193 -189257.3930 -157841.0276 273.1215 -31.4886 3.0886 547784.5381 1.8606 2.0474 PRESSURE: 130720 62.3106 42.9731 -21.5194 33.0472 65.747 138.887 101.466 154.329 126.532 GPRESSURE: 130720 83.8638 76.6506 22.3292 28.6875 92.9717 131.892 54.7698 227.879 179.499 PRESSAVG: 130720 49.5115 -64.9939 -15.5045 -86.609 -154.938 71.7264 85.5315 57.4051 122.329 GPRESSAVG: 130720 55.0062 -61.5613 -17.9283 -92.3196 -156.048 81.2617 80.9229 51.1504 117.922 TIMING: 130720 CPU: 394.42, 0.00291295/step Wall: 394.42, 0.00291295/step, 6.47323e-05 hours remaining, 209.695312 MB of memory in use. ENERGY: 130720 692.1878 1923.6639 1976.6570 110.4980 -213166.2320 19367.3401 110.0976 0.0000 31165.5184 -157820.2692 272.1762 -188985.7877 -157735.2671 273.8882 84.8631 118.7781 547955.5197 5.6342 5.6265 PRESSURE: 130760 -187.963 -6.08601 -22.4029 -49.9616 -337.615 -25.8206 53.3844 -38.3774 -496.573 GPRESSURE: 130760 -118.65 -8.81864 -28.2844 -31.3112 -294.347 -84.4116 15.8481 -62.5567 -501.519 PRESSAVG: 130760 -31.1013 -17.1315 -99.6635 -41.6089 -107.995 -37.1657 22.7884 -34.0759 44.8309 GPRESSAVG: 130760 -31.1536 -20.5221 -91.9637 -41.3637 -106.843 -39.2423 11.0395 -32.0243 44.6015 TIMING: 130760 CPU: 394.537, 0.00292428/step Wall: 394.537, 0.00292428/step, 3.2492e-05 hours remaining, 209.695312 MB of memory in use. ENERGY: 130760 691.7443 1923.4659 1997.3407 102.2013 -213008.5243 18894.4964 113.2558 0.0000 31533.7228 -157752.2972 275.3918 -189286.0199 -157659.8270 274.2685 -340.7171 -304.8385 548435.0428 -31.4219 -31.1318 PRESSURE: 130800 229.87 23.037 -39.1563 46.7354 39.3519 -97.3509 -12.8406 -25.1373 147.651 GPRESSURE: 130800 273.885 11.067 -18.4851 -8.68057 62.8186 -76.585 74.8147 39.6471 168.306 PRESSAVG: 130800 140.111 43.601 -51.4299 31.5398 -40.1147 -130.872 -12.3631 -108.855 -117.978 GPRESSAVG: 130800 139.195 45.0918 -49.566 34.5416 -38.4979 -144.547 -2.18669 -106.358 -119.275 TIMING: 130800 CPU: 394.654, 0.00292078/step Wall: 394.654, 0.00292078/step, 0 hours remaining, 209.695312 MB of memory 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 674.9923 1934.2064 1956.4944 95.7087 -213741.6702 19592.8000 106.8856 0.0000 31576.3296 -157804.2531 275.7639 -189380.5827 -157713.1826 274.8568 138.9575 168.3367 547351.3640 -5.9939 -6.1926 TCL: Setting parameter langevintemp to 277 TCL: Setting parameter langevinpistontemp to 277 TCL: Running for 600 steps PRESSURE: 130800 225.961 17.5651 -36.2012 41.2639 35.4121 -95.1764 -9.88554 -22.9627 145.631 GPRESSURE: 130800 273.249 10.6355 -18.6441 -9.11174 63.5856 -75.3437 74.6556 40.8885 168.743 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 674.9923 1934.2064 1956.4944 95.7087 -213741.6697 19592.8000 106.8856 0.0000 31575.3923 -157805.1899 275.7558 -189380.5822 -157717.0177 275.7558 135.6683 168.5257 547351.3640 135.6683 168.5257 PRESSURE: 130840 11.8185 -38.8956 -109.096 -56.5141 16.9142 -251.337 -146.339 -59.5068 87.7156 GPRESSURE: 130840 28.2292 -11.43 -148.531 44.5059 63.2376 -215.94 -105.35 -72.0861 129.692 PRESSAVG: 130840 26.0594 15.5016 26.4722 13.9231 87.0571 -96.0328 23.4067 37.9335 77.6235 GPRESSAVG: 130840 22.4879 16.3812 11.5115 19.8897 81.0273 -72.512 26.1631 32.3827 87.8864 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130840 CPU: 394.776, 0.0029045/step Wall: 394.776, 0.0029045/step, 0.000451812 hours remaining, 209.695312 MB of memory in use. ENERGY: 130840 660.1194 1899.5322 1963.5599 107.8427 -213339.7666 19238.7252 111.4605 0.0000 31529.6025 -157828.9242 275.3559 -189358.5267 -157743.8512 275.2012 38.8161 73.7197 547286.3978 63.5800 63.8005 PRESSURE: 130880 -286.999 -12.8358 55.6075 -3.67452 -21.7194 -133.774 7.93591 121.557 -167.813 GPRESSURE: 130880 -207.622 -143.528 -0.458976 -30.0736 25.2244 -141.138 169.44 176.464 -186.301 PRESSAVG: 130880 -90.5946 54.9488 10.5889 57.7421 144.978 -119.228 -39.8773 105.473 -64.7418 GPRESSAVG: 130880 -93.5086 52.8102 22.9893 50.0716 154.548 -135.652 -44.9531 111.517 -72.421 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130880 CPU: 394.893, 0.00290947/step Wall: 394.893, 0.00290947/step, 0.000420257 hours remaining, 209.695312 MB of memory in use. ENERGY: 130880 729.7599 1985.0760 1952.1126 100.3483 -213262.9430 19207.6357 125.4436 0.0000 31305.0701 -157857.4968 273.3950 -189162.5669 -157763.2426 273.9528 -158.8439 -122.8995 547765.3325 -3.4529 -3.7938 PRESSURE: 130920 -180.349 -57.0209 117.016 -56.5223 -57.9593 -157.32 64.4674 -1.87724 -52.1314 GPRESSURE: 130920 -125.406 -114.765 65.3177 -28.0716 -33.2897 -132.926 45.191 -20.2738 -19.613 PRESSAVG: 130920 -31.9411 2.82268 69.6623 0.630871 107.314 -26.4422 6.13283 190.732 22.7542 GPRESSAVG: 130920 -27.2112 5.04803 63.973 10.555 102.853 -22.7641 17.6744 184.465 23.3834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130920 CPU: 395.009, 0.00289418/step Wall: 395.009, 0.00289418/step, 0.000385891 hours remaining, 209.695312 MB of memory in use. ENERGY: 130920 702.4334 1901.1196 1945.5529 104.8445 -213008.9741 19117.7371 109.7724 0.0000 31346.2368 -157781.2774 273.7545 -189127.5142 -157696.1775 273.1537 -96.8132 -59.4362 547990.2479 32.7089 33.0083 PRESSURE: 130960 21.2678 -25.4888 50.8328 -27.9185 95.3595 -26.322 87.4043 125.312 209.81 GPRESSURE: 130960 110.387 -74.4607 165.713 -45.9459 89.664 -21.0865 41.251 96.5293 236.558 PRESSAVG: 130960 -115.144 144.582 61.0619 153.136 38.0069 45.531 37.9112 179.57 51.435 GPRESSAVG: 130960 -111.591 148.79 61.4516 146.62 37.1265 49.2155 22.7821 171.631 49.5759 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130960 CPU: 395.125, 0.00291392/step Wall: 395.125, 0.00291392/step, 0.000356146 hours remaining, 209.695312 MB of memory in use. ENERGY: 130960 725.2300 1978.9231 1938.2937 104.2974 -213408.0936 19398.0092 113.0629 0.0000 31330.8800 -157819.3974 273.6204 -189150.2774 -157736.8012 273.4488 108.8124 145.5364 546612.7103 -8.5675 -8.2961 PRESSURE: 131000 -148.624 27.8547 73.2808 21.4258 -131.543 -234.561 149.861 -149.852 -275.27 GPRESSURE: 131000 -120.997 24.144 116.286 40.4294 -73.5541 -196.133 65.124 -162.815 -243.804 PRESSAVG: 131000 -16.5141 19.73 105.721 7.82759 -81.1092 -62.3825 178.346 67.6128 20.3495 GPRESSAVG: 131000 -18.0275 26.3007 106.494 -7.88374 -77.2004 -72.4223 188.511 82.2143 17.1703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131000 CPU: 395.242, 0.00292161/step Wall: 395.242, 0.0029216/step, 0.000324622 hours remaining, 209.695312 MB of memory in use. ENERGY: 131000 697.3726 1920.6092 1958.3081 96.5776 -212992.9860 19046.4187 101.9057 0.0000 31356.9930 -157814.8010 273.8484 -189171.7940 -157725.9193 273.8566 -185.1457 -146.1183 547617.7085 -25.7579 -26.0192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131040 -16.2915 45.6814 103.171 35.1913 28.2954 11.7105 165.181 -3.23256 -128.756 GPRESSURE: 131040 45.384 20.9133 16.608 -18.231 41.4144 -115.027 223.858 27.6926 -88.77 PRESSAVG: 131040 -93.2616 35.3156 54.1721 21.1947 -0.449211 -62.4012 117.386 -28.1902 120.604 GPRESSAVG: 131040 -91.0953 20.3466 48.1586 32.4202 -4.48853 -63.9249 111.491 -28.7597 122.316 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131040 CPU: 395.746, 0.0125951/step Wall: 395.746, 0.0125951/step, 0.00125951 hours remaining, 209.820312 MB of memory in use. ENERGY: 131040 663.7163 1926.5576 1962.7851 104.1275 -213357.7983 19297.3286 102.0227 0.0000 31519.4749 -157781.7854 275.2674 -189301.2603 -157693.2218 274.1392 -38.9175 -0.6572 546877.1016 8.9643 8.9106 PRESSURE: 131080 -60.1122 8.61594 -81.3451 -20.1559 -19.9571 15.4919 -60.3538 -125.621 -153.813 GPRESSURE: 131080 -55.239 -50.0508 -36.3839 48.2947 27.2195 83.5705 -53.3137 -155.071 -99.6469 PRESSAVG: 131080 37.6936 -16.4427 4.65993 -28.0588 -13.9424 7.79725 47.8649 -84.1069 -88.9149 GPRESSAVG: 131080 39.3306 -6.04812 15.1151 -32.6938 -18.6999 10.6826 48.1277 -83.2559 -85.2894 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131080 CPU: 395.863, 0.00292311/step Wall: 395.863, 0.00292312/step, 0.000259833 hours remaining, 209.820312 MB of memory in use. ENERGY: 131080 670.1471 1945.6690 1962.6117 104.2755 -213002.5618 19114.8015 109.8965 0.0000 31378.0872 -157717.0733 274.0326 -189095.1605 -157630.0065 274.2997 -77.9609 -42.5555 547034.5616 -21.7212 -21.5529 PRESSURE: 131120 121.722 89.3918 164.349 77.3405 15.0934 -2.243 156.628 -151.351 164.049 GPRESSURE: 131120 143.228 123.585 170.314 -31.2766 101.61 34.2762 184.243 -163.488 161.797 PRESSAVG: 131120 18.5224 30.7599 96.8003 8.10219 -22.4707 69.5069 114.626 -85.1905 -27.2539 GPRESSAVG: 131120 11.2642 32.3904 93.1517 13.7308 -16.6021 67.2303 107.497 -88.5074 -23.8705 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131120 CPU: 395.979, 0.00291222/step Wall: 395.979, 0.00291222/step, 0.000226506 hours remaining, 209.820312 MB of memory in use. ENERGY: 131120 673.7572 2008.6488 1941.5043 106.1740 -213352.9150 19449.3401 118.5428 0.0000 31450.5688 -157604.3789 274.6656 -189054.9477 -157514.5451 274.5151 100.2883 135.5451 546912.8545 -10.4008 -9.7361 PRESSURE: 131160 -203.174 38.4273 144.979 65.9628 97.7982 130.308 85.8405 65.912 -35.9683 GPRESSURE: 131160 -168.841 85.2865 169.873 41.381 148.482 72.3954 165.256 52.0071 -6.865 PRESSAVG: 131160 -42.4335 40.5478 60.7837 39.1617 86.7815 99.591 14.1403 -16.2034 9.9883 GPRESSAVG: 131160 -41.9138 40.129 65.5326 31.4869 92.7663 104.871 20.9513 -18.637 4.7434 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131160 CPU: 396.095, 0.00289947/step Wall: 396.095, 0.00289947/step, 0.000193298 hours remaining, 209.820312 MB of memory in use. ENERGY: 131160 670.4085 1957.3536 1957.3810 106.3261 -213253.5641 19276.0963 118.9223 0.0000 31561.3199 -157605.7564 275.6329 -189167.0763 -157522.8877 275.3057 -47.1145 -9.0748 547296.9602 18.1121 18.5319 PRESSURE: 131200 -81.7392 -118.715 -57.1336 -44.726 -136.546 -93.1257 -115.796 -53.6004 166.733 GPRESSURE: 131200 -30.8112 -105.247 -81.9535 -32.0187 -45.8378 -14.7959 -83.9942 -26.7882 121.126 PRESSAVG: 131200 -21.0216 -42.1183 33.8858 9.5395 94.3733 94.2007 -24.7618 89.4808 -85.8648 GPRESSAVG: 131200 -21.1779 -45.3702 33.1778 20.1264 97.5316 100.631 -22.5324 88.7722 -89.9778 TIMING: 131200 CPU: 396.214, 0.00297573/step Wall: 396.214, 0.00297573/step, 0.000165318 hours remaining, 209.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 131200 668.3521 1961.1516 1934.5353 108.2953 -213155.0134 19245.5656 110.3063 0.0000 31586.1681 -157540.6392 275.8499 -189126.8073 -157450.6296 274.7945 -17.1838 14.8256 547337.9308 -4.1710 -4.5414 PRESSURE: 131240 132.397 -184.059 -68.7367 -79.8747 261.566 -45.483 -55.4094 47.2674 11.9674 GPRESSURE: 131240 144.135 -146.189 -11.4122 -107.398 265.003 -59.7532 -106.449 45.5009 87.1674 PRESSAVG: 131240 22.3567 -87.3952 -13.847 9.8917 -123.551 -68.5761 -27.9158 -1.43123 -90.4974 GPRESSAVG: 131240 17.9824 -94.1952 -27.145 17.3022 -130.687 -72.8653 -23.3493 -2.40487 -80.8967 TIMING: 131240 CPU: 396.333, 0.0029585/step Wall: 396.333, 0.0029585/step, 0.000131489 hours remaining, 209.820312 MB of memory in use. ENERGY: 131240 672.0327 1981.2723 1953.1866 110.7880 -213229.3117 19275.3460 119.2036 0.0000 31568.3201 -157549.1625 275.6940 -189117.4826 -157455.6475 275.3228 135.3103 165.4353 546229.6013 -63.8974 -64.5339 PRESSURE: 131280 67.0477 -41.1198 36.483 9.66383 387.254 -55.8099 121.613 56.025 209.268 GPRESSURE: 131280 70.6761 -7.69466 39.0601 -46.1452 447.24 23.3815 165.586 -12.0415 247.649 PRESSAVG: 131280 10.7301 -93.8292 -9.30613 -28.0372 149.929 14.6616 44.5905 119.761 -21.1775 GPRESSAVG: 131280 13.5302 -86.5214 7.17156 -42.7335 148.417 16.5723 34.5948 124.914 -22.285 TIMING: 131280 CPU: 396.45, 0.00294762/step Wall: 396.45, 0.00294762/step, 9.8254e-05 hours remaining, 209.820312 MB of memory in use. ENERGY: 131280 647.5228 1967.9087 1937.9290 109.0284 -213314.6059 19430.3001 110.6792 0.0000 31505.1531 -157606.0845 275.1423 -189111.2376 -157515.4515 275.3453 221.1896 255.1886 546108.2346 46.4938 46.5540 PRESSURE: 131320 -7.88667 46.6455 -19.9239 137.605 -83.2518 -26.0631 -12.4129 -37.5787 -358.071 GPRESSURE: 131320 41.0087 62.547 42.3503 88.7914 -54.8503 -32.2957 -36.3514 -105.624 -317.098 PRESSAVG: 131320 -1.3635 32.891 -78.6285 108.574 -2.44673 -35.0315 -30.4481 27.152 -93.8702 GPRESSAVG: 131320 -2.19868 25.0426 -81.584 111.764 3.07402 -39.0792 -31.0782 19.046 -97.2549 TIMING: 131320 CPU: 396.567, 0.00292534/step Wall: 396.567, 0.00292534/step, 6.50075e-05 hours remaining, 209.820312 MB of memory in use. ENERGY: 131320 689.9479 1918.0748 1949.7673 101.1420 -212742.1941 19028.5990 106.1854 0.0000 31364.3865 -157584.0912 273.9130 -188948.4776 -157488.7133 274.6289 -149.7365 -110.3133 547054.2212 -32.5602 -32.1265 PRESSURE: 131360 -108.238 -37.745 114.526 29.3437 -218.508 236.662 110.408 184.582 47.4195 GPRESSURE: 131360 -53.1685 -26.8295 91.4215 75.0668 -158.507 201.888 101.841 151.632 35.6849 PRESSAVG: 131360 -39.4901 16.8956 72.3808 94.0113 105.365 76.176 89.9886 33.0771 -33.3158 GPRESSAVG: 131360 -37.161 12.7211 60.0865 108.31 100.731 77.4167 100.359 38.768 -32.6303 TIMING: 131360 CPU: 396.685, 0.00295047/step Wall: 396.685, 0.00295047/step, 3.2783e-05 hours remaining, 209.820312 MB of memory in use. ENERGY: 131360 698.2746 1961.9472 1943.3558 100.8766 -213083.6144 19126.4395 115.1591 0.0000 31450.8252 -157686.7363 274.6679 -189137.5616 -157598.4086 274.8969 -93.1089 -58.6636 547033.1181 10.8531 10.3131 PRESSURE: 131400 20.1249 70.4338 98.6713 71.8025 300.359 65.8397 25.1751 18.0038 139.292 GPRESSURE: 131400 28.3928 24.9177 84.9117 104.368 372.628 35.6427 44.9888 9.37242 165.99 PRESSAVG: 131400 -76.1571 26.6694 27.9604 66.6126 36.9203 78.6526 -18.373 26.2679 66.3529 GPRESSAVG: 131400 -82.8208 32.1338 26.9084 57.2184 45.0987 87.1945 -16.8105 22.9691 64.8861 TIMING: 131400 CPU: 396.802, 0.00290711/step Wall: 396.802, 0.00290711/step, 0 hours remaining, 209.820312 MB of memory in use. ENERGY: 131400 700.7688 1963.1324 1948.2747 103.2217 -213343.4931 19528.3803 115.9185 0.0000 31325.3209 -157658.4758 273.5718 -188983.7967 -157569.3573 274.5983 153.2587 189.0037 546076.9901 9.0387 9.0547 TCL: Setting parameter langevintemp to 278 TCL: Setting parameter langevinpistontemp to 278 TCL: Running for 600 steps PRESSURE: 131400 26.0281 73.0978 97.551 74.466 299.463 67.8295 24.0548 19.9935 136.68 GPRESSURE: 131400 28.239 25.5168 84.6831 104.966 372.302 35.3153 44.7603 9.04508 166.358 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 131400 700.7688 1963.1324 1948.2747 103.2217 -213343.4930 19528.3803 115.9185 0.0000 31324.3811 -157659.4155 273.5636 -188983.7966 -157571.1654 273.5636 154.0571 188.9663 546076.9901 154.0571 188.9663 PRESSURE: 131440 -134.404 -79.505 -79.4747 -111.951 -28.7788 164.478 -176.347 40.664 -317.651 GPRESSURE: 131440 -68.7528 -62.5595 -66.0407 -70.6016 -18.9481 119.068 -257.926 75.1656 -290.055 PRESSAVG: 131440 69.3884 21.5037 97.6442 1.34257 110.838 96.7116 22.4191 17.3555 23.7802 GPRESSAVG: 131440 76.4151 23.0209 103.412 -3.97838 109.422 82.3193 18.573 25.2608 17.7434 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131440 CPU: 396.927, 0.0029571/step Wall: 396.927, 0.0029571/step, 0.000459994 hours remaining, 209.820312 MB of memory in use. ENERGY: 131440 704.6721 1953.0989 1956.1254 106.9226 -212974.1308 19053.2133 112.3779 0.0000 31353.7232 -157733.9974 273.8199 -189087.7206 -157647.1957 274.0166 -160.2778 -125.9185 546771.3024 68.0022 67.8601 PRESSURE: 131480 -240.914 -62.5648 80.7398 -101.98 156.906 137.026 39.4268 -68.0574 -323.792 GPRESSURE: 131480 -220.956 -55.0195 55.3108 -108.876 193.381 39.2709 -26.8653 28.9779 -283.807 PRESSAVG: 131480 -0.183936 -69.1221 81.946 -100.439 166.355 152.987 17.9388 -18.5418 -145.629 GPRESSAVG: 131480 -0.677477 -67.2516 76.2939 -91.8799 159.758 161.267 21.644 -15.9072 -138.233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131480 CPU: 397.045, 0.00296027/step Wall: 397.045, 0.00296027/step, 0.000427594 hours remaining, 209.820312 MB of memory in use. ENERGY: 131480 702.8878 1996.9282 1928.7960 102.9601 -213049.4927 19021.8237 112.3751 0.0000 31505.6119 -157678.1099 275.1463 -189183.7217 -157586.5869 274.6048 -135.9332 -103.7943 547105.1404 6.8472 6.9493 PRESSURE: 131520 -216.324 111.921 127.705 80.9492 21.3709 254.166 112.641 64.508 -204.846 GPRESSURE: 131520 -201.165 73.4659 167.598 144.79 104.574 171.834 139.003 90.523 -210.248 PRESSAVG: 131520 -98.6216 103.813 132.004 59.4589 183.157 247.05 91.7173 26.9827 -40.1795 GPRESSAVG: 131520 -98.8883 104.759 134.113 53.2112 184.359 256.712 83.0641 13.4518 -41.5127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131520 CPU: 397.162, 0.00293014/step Wall: 397.162, 0.00293014/step, 0.000390685 hours remaining, 209.820312 MB of memory in use. ENERGY: 131520 639.5784 1960.6062 1949.4624 105.3972 -212520.5666 18821.1578 108.9288 0.0000 31259.9316 -157675.5043 273.0008 -188935.4359 -157587.0473 274.2058 -133.2661 -102.2797 548013.1199 14.7854 14.6526 PRESSURE: 131560 -140.313 5.12838 -0.221946 -101.265 -62.0523 71.452 -58.2983 -57.0971 -252.988 GPRESSURE: 131560 -110.662 26.6194 94.9333 -67.2321 -59.8536 105.728 -88.2695 -139.332 -196.5 PRESSAVG: 131560 93.0721 16.2192 12.3199 -50.8355 86.385 193.429 -22.0776 33.9337 -151.262 GPRESSAVG: 131560 92.2326 13.2884 23.6145 -49.03 90.0192 175.305 -23.5239 34.7719 -154.673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131560 CPU: 397.28, 0.0029394/step Wall: 397.28, 0.0029394/step, 0.00035926 hours remaining, 209.820312 MB of memory in use. ENERGY: 131560 674.8309 1960.0732 1937.8936 105.6976 -212584.0897 18738.5867 103.4398 0.0000 31486.5878 -157576.9801 274.9802 -189063.5678 -157485.0887 275.0045 -151.7844 -122.3388 547937.1128 9.3983 9.1929 PRESSURE: 131600 -108.213 148.364 56.803 65.2138 -90.4825 60.9949 64.7211 124.162 -0.38566 GPRESSURE: 131600 -57.0065 84.1406 25.7638 218.378 -81.3604 38.306 64.2425 95.5776 29.8452 PRESSAVG: 131600 12.1386 184.536 45.0631 79.0449 65.4212 8.97906 14.3913 -33.0854 -142.424 GPRESSAVG: 131600 13.6323 182.033 39.764 77.8229 64.5243 20.2292 22.3123 -31.0422 -143.612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131600 CPU: 397.396, 0.00290949/step Wall: 397.396, 0.00290949/step, 0.000323277 hours remaining, 209.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 131600 717.9208 1971.0540 1971.7873 102.7075 -213012.9628 19089.2521 116.4412 0.0000 31461.7468 -157582.0532 274.7633 -189043.8000 -157493.0944 275.0782 -66.3604 -36.1739 547627.7997 -21.6215 -21.8185 PRESSURE: 131640 -43.9589 97.6399 -137.042 79.4368 161.983 128.711 -15.5241 190.133 47.6869 GPRESSURE: 131640 -44.7312 131.868 -151.679 90.5395 174.613 117.193 28.6222 129.547 131.724 PRESSAVG: 131640 75.6527 123.828 -25.0442 82.3427 -43.8532 42.0784 37.5274 125.54 50.1272 GPRESSAVG: 131640 73.4561 124.181 -28.9603 89.8379 -51.5809 28.9106 36.6424 134.687 58.5404 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131640 CPU: 397.514, 0.00293122/step Wall: 397.514, 0.00293122/step, 0.000293122 hours remaining, 209.820312 MB of memory in use. ENERGY: 131640 674.7583 1974.0540 1948.3199 116.7285 -212890.7293 19102.8930 114.0520 0.0000 31436.9858 -157522.9379 274.5470 -188959.9237 -157432.5068 274.2467 55.2370 87.2018 547399.1806 27.3089 26.8052 PRESSURE: 131680 -267.825 52.0291 -60.0164 33.2074 -163.607 33.2923 81.8277 7.9591 -128.041 GPRESSURE: 131680 -198.415 47.1221 -32.2998 147.61 -174.42 -34.1855 131.695 75.698 -73.5691 PRESSAVG: 131680 35.439 72.7893 -100.579 59.4746 3.42216 27.5842 51.6154 33.7678 -38.1034 GPRESSAVG: 131680 36.9818 75.8435 -90.5359 54.3522 3.14871 28.0727 47.6934 32.5104 -40.0787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131680 CPU: 397.63, 0.00289886/step Wall: 397.63, 0.00289886/step, 0.000257677 hours remaining, 209.820312 MB of memory in use. ENERGY: 131680 720.8444 1956.0192 1978.0300 104.0081 -212778.1210 18921.2001 112.1759 0.0000 31412.5112 -157573.3320 274.3333 -188985.8432 -157478.7793 274.7651 -186.4911 -148.8014 547402.7232 0.2526 0.0173 PRESSURE: 131720 97.3314 13.6901 -142.932 -39.447 -164.647 -74.0613 -45.3762 -114.258 -290.014 GPRESSURE: 131720 153.16 34.4204 -121.961 -49.494 -133.777 -102.239 -34.0182 -88.2572 -289.052 PRESSAVG: 131720 47.9804 30.6128 -140.544 -12.5351 -60.0262 -21.6475 -27.3648 -44.5656 -51.2927 GPRESSAVG: 131720 49.3049 27.1054 -145.435 -12.6542 -55.3722 -18.8972 -30.7338 -44.6862 -58.3093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131720 CPU: 397.745, 0.00288927/step Wall: 397.745, 0.00288927/step, 0.000224721 hours remaining, 209.820312 MB of memory in use. ENERGY: 131720 684.0685 1987.4523 1941.8291 112.2208 -212646.2485 18869.9896 105.0886 0.0000 31442.3157 -157503.2838 274.5936 -188945.5996 -157410.4615 275.7296 -119.1098 -89.8900 547640.3819 -21.1128 -21.4589 PRESSURE: 131760 -175.339 168.6 81.4194 160.405 -182.5 18.7151 23.8964 34.6453 -266.284 GPRESSURE: 131760 -143.01 239.518 71.0888 99.2049 -154.506 -38.2867 80.0947 15.8234 -210.652 PRESSAVG: 131760 71.6611 191.653 -23.0927 162.775 -74.6037 -68.6177 1.6607 -89.0032 -104.804 GPRESSAVG: 131760 71.8114 192.903 -21.4293 165.513 -72.9281 -63.3632 13.8989 -93.9702 -105.703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131760 CPU: 397.862, 0.00293264/step Wall: 397.862, 0.00293264/step, 0.000195509 hours remaining, 209.820312 MB of memory in use. ENERGY: 131760 694.2354 1975.5699 1960.4166 119.8999 -212606.2813 18798.5557 109.4599 0.0000 31437.0948 -157511.0492 274.5480 -188948.1440 -157414.9100 274.9053 -208.0406 -169.3892 547998.4054 -35.9155 -35.6067 PRESSURE: 131800 -134.576 -150.266 13.338 -141.715 -159.24 42.5 -115.761 81.7587 -215.09 GPRESSURE: 131800 -85.3565 -168.515 86.8803 -158.719 -115.719 -23.3444 -199.673 93.9639 -216.19 PRESSAVG: 131800 -18.8167 -17.2572 72.615 -19.2958 -3.29501 -52.8651 -40.516 -23.4391 -139.018 GPRESSAVG: 131800 -16.6963 -17.6549 72.8995 -24.5074 -8.14902 -49.9375 -44.0103 -25.5405 -138.123 TIMING: 131800 CPU: 397.979, 0.00291375/step Wall: 397.979, 0.00291375/step, 0.000161875 hours remaining, 209.820312 MB of memory in use. ENERGY: 131800 703.8908 2013.1483 1954.2392 103.7780 -212690.8826 18863.4519 108.8746 0.0000 31421.7330 -157521.7668 274.4138 -188943.4999 -157426.7412 274.6434 -169.6351 -139.0885 547762.2025 -53.7099 -54.3228 PRESSURE: 131840 121.38 -39.1409 233.768 40.9307 -28.2749 110.33 103.59 129.8 143.524 GPRESSURE: 131840 135.953 15.2532 240.316 -0.276682 40.6397 94.2874 34.9769 80.3176 168.543 PRESSAVG: 131840 10.1637 -34.0853 96.011 14.5009 6.74479 -41.5931 -41.2072 -9.3137 67.9826 GPRESSAVG: 131840 2.39923 -24.7588 85.8238 20.8185 8.9169 -36.7926 -42.4539 -0.124617 73.7698 TIMING: 131840 CPU: 398.095, 0.00290592/step Wall: 398.095, 0.00290592/step, 0.000129152 hours remaining, 209.820312 MB of memory in use. ENERGY: 131840 712.0780 1953.3619 1981.1230 101.6720 -213187.7472 19352.8249 105.5680 0.0000 31415.5473 -157565.5721 274.3598 -188981.1194 -157475.7753 274.8164 78.8763 115.0454 546722.8475 28.2970 28.3620 PRESSURE: 131880 43.1225 -42.5862 166.189 14.6139 -143.413 101.362 42.8707 82.268 -446.868 GPRESSURE: 131880 49.9188 -11.1904 209.53 19.9897 -107.335 87.2856 -46.9565 94.1146 -383.654 PRESSAVG: 131880 67.0683 -81.6779 193.581 -11.0735 -10.0653 110.689 81.5727 117.142 21.1262 GPRESSAVG: 131880 74.0702 -87.4879 202.244 -7.61019 -12.7061 102.201 70.2204 112.913 17.2301 TIMING: 131880 CPU: 398.213, 0.0029353/step Wall: 398.213, 0.0029353/step, 9.78433e-05 hours remaining, 209.820312 MB of memory in use. ENERGY: 131880 701.8592 1937.6153 1971.8855 112.7908 -212691.2963 19001.8683 109.8124 0.0000 31352.9025 -157502.5623 273.8127 -188855.4649 -157416.1873 274.8203 -182.3861 -147.0234 548003.5923 26.0430 26.1981 PRESSURE: 131920 206.921 -132.347 62.4909 -105.192 30.8717 128.273 -59.3572 65.9408 -62.8351 GPRESSURE: 131920 255.008 -64.3347 75.0017 -188.331 78.6064 134.478 -97.4511 59.2087 -58.2506 PRESSAVG: 131920 128.358 -33.1491 -71.2642 10.5166 -69.8643 125.298 -200.946 87.3429 -159.268 GPRESSAVG: 131920 122.671 -28.5339 -76.1404 3.1416 -65.117 127.297 -191.797 89.4306 -159.156 TIMING: 131920 CPU: 398.328, 0.00289206/step Wall: 398.328, 0.00289206/step, 6.42681e-05 hours remaining, 209.820312 MB of memory in use. ENERGY: 131920 689.9624 1993.2964 1945.9945 121.9236 -213275.1071 19380.6404 109.7214 0.0000 31505.2803 -157528.2880 275.1434 -189033.5683 -157442.2906 274.5757 58.3190 91.7878 547050.9365 -33.5915 -33.8673 PRESSURE: 131960 90.816 101.555 15.6626 53.4818 72.7259 85.4749 -15.8218 -42.8618 -113.213 GPRESSURE: 131960 192.22 92.9056 53.0704 60.2367 125.749 115.407 21.7643 -49.4893 -156.334 PRESSAVG: 131960 54.3081 71.7838 65.3409 58.6755 196.97 126.156 -27.9361 22.8891 -19.96 GPRESSAVG: 131960 56.8186 68.3974 72.4594 58.7296 186.968 119.509 -28.9681 17.898 -13.0157 TIMING: 131960 CPU: 398.445, 0.00291357/step Wall: 398.445, 0.00291357/step, 3.2373e-05 hours remaining, 209.820312 MB of memory in use. ENERGY: 131960 694.2307 2005.3715 1952.4321 115.4372 -213108.3399 19213.5498 105.3250 0.0000 31474.9699 -157547.0237 274.8787 -189021.9935 -157458.8527 275.3482 16.7762 53.8782 546328.4948 77.1059 76.9236 PRESSURE: 132000 -29.0032 78.7308 7.11459 14.7729 -255.784 -171.158 23.6929 -231.531 -140.373 GPRESSURE: 132000 -13.1942 59.217 -8.45438 -96.4643 -187.95 -105.781 48.1962 -240.097 -130.497 PRESSAVG: 132000 -2.54589 -10.794 85.7214 -68.4904 14.9291 -38.1098 94.7573 -144.119 -188.37 GPRESSAVG: 132000 -4.28207 -12.1597 88.3379 -67.7515 26.2107 -29.8812 87.3153 -137.035 -197.542 TIMING: 132000 CPU: 398.563, 0.00295047/step Wall: 398.563, 0.00295047/step, 0 hours remaining, 209.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132000 670.0038 1984.9799 1968.1943 118.4687 -212980.8582 19082.2800 112.4106 0.0000 31529.4261 -157515.0950 275.3543 -189044.5210 -157426.2498 274.7103 -141.7200 -110.5471 546699.4693 -58.6621 -58.5377 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 -30.9488 76.0655 8.47686 12.1074 -259.462 -167.206 25.0554 -227.58 -142.679 GPRESSURE: 132000 -13.0716 59.2853 -8.3662 -96.3961 -187.479 -105.791 48.2845 -240.108 -131.425 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132000 670.0038 1984.9799 1968.1943 118.4687 -212980.8584 19082.2800 112.4106 0.0000 31528.4839 -157516.0372 275.3461 -189044.5211 -157426.6271 275.3461 -144.3633 -110.6585 546699.4693 -144.3633 -110.6585 PRESSURE: 132040 -180.984 63.8615 29.0965 36.5372 -9.23559 58.4784 78.9844 138.388 -299.155 GPRESSURE: 132040 -130.905 86.5568 47.0514 109.41 10.5065 99.9467 73.872 128.305 -250.21 PRESSAVG: 132040 177.905 108.303 -45.1865 54.5159 3.96612 -27.9561 3.48428 -8.24284 -138.382 GPRESSAVG: 132040 180.812 102.305 -58.5541 66.7335 0.959967 -20.8898 14.172 -16.738 -137.272 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132040 CPU: 398.736, 0.00295777/step Wall: 398.736, 0.00295777/step, 0.000460098 hours remaining, 209.820312 MB of memory in use. ENERGY: 132040 699.2053 1931.9406 1951.4409 138.7455 -212887.5914 18974.2525 111.7657 0.0000 31537.2639 -157542.9769 275.4228 -189080.2408 -157445.6815 275.8284 -163.1251 -123.5362 546274.4809 14.4961 14.8331 LDB: ============= START OF LOAD BALANCING ============== 402.522 LDB: ============== END OF LOAD BALANCING =============== 402.523 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 402.524 PRESSURE: 132080 54.5571 88.0234 -59.8279 98.7954 -283.226 -299.678 -97.4429 -205.054 1.75845 GPRESSURE: 132080 164.517 97.1045 -60.626 104.447 -257.567 -264.05 -102.088 -224.783 -20.2505 PRESSAVG: 132080 97.3058 74.5949 -17.0185 70.0861 -93.5696 -120.964 -3.76502 -37.7898 29.4859 GPRESSAVG: 132080 95.7111 80.4355 -4.67694 61.3938 -97.5485 -129.442 -12.8122 -37.9974 35.0188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132080 CPU: 398.856, 0.00299784/step Wall: 398.856, 0.00299784/step, 0.000433021 hours remaining, 207.777344 MB of memory in use. ENERGY: 132080 675.5112 1947.6072 1965.4647 95.5740 -212901.4885 19055.5650 114.9206 0.0000 31447.7394 -157599.1062 274.6409 -189046.8456 -157510.3382 275.3207 -75.6368 -37.7670 546022.4174 11.0740 11.0604 PRESSURE: 132120 1.7547 91.8331 -8.63479 102.764 67.8004 57.3523 -56.9768 27.1555 241.091 GPRESSURE: 132120 79.9883 92.517 -28.4513 157.198 83.3694 43.8173 -87.1761 -42.6102 252.524 PRESSAVG: 132120 139.784 49.5911 3.57669 62.4319 -114.658 -174.245 -42.5644 -128.014 1.2637 GPRESSAVG: 132120 138.444 57.6444 -5.6762 58.587 -112.804 -177.953 -37.9682 -119.63 1.5649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132120 CPU: 398.974, 0.00293637/step Wall: 398.974, 0.00293637/step, 0.000391516 hours remaining, 207.777344 MB of memory in use. ENERGY: 132120 679.4519 1893.4653 1960.3209 104.7293 -213162.4652 19307.1022 110.3803 0.0000 31550.9502 -157556.0650 275.5423 -189107.0153 -157454.0569 275.4198 103.5488 138.6273 545334.3728 8.7965 9.0685 PRESSURE: 132160 231.959 -10.068 -161.486 31.8211 -78.1731 174.317 -210.889 109.386 238.464 GPRESSURE: 132160 234.817 15.6334 -205.21 28.7146 5.51905 157.651 -95.159 155.086 267.827 PRESSAVG: 132160 48.646 40.9043 -180.218 61.7942 -154.058 132.534 -233.342 65.4005 127.544 GPRESSAVG: 132160 46.0802 37.2844 -180.166 66.5247 -152.043 135.924 -227.334 69.7319 129.206 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132160 CPU: 399.091, 0.0029264/step Wall: 399.091, 0.0029264/step, 0.000357671 hours remaining, 207.777344 MB of memory in use. ENERGY: 132160 670.3752 1992.4948 1956.4745 114.4795 -213382.8591 19339.8475 107.5787 0.0000 31656.5843 -157545.0245 276.4648 -189201.6088 -157458.0845 275.7398 130.7500 169.3878 545376.0312 7.3772 7.7476 LDB: ============= START OF LOAD BALANCING ============== 402.817 LDB: Largest compute 4827 load 0.028052 is 24.2% of average load 0.116075 LDB: Average compute 0.001704 is 1.5% of average load 0.116075 LDB: TIME 402.819 LOAD: AVG 0.116075 MAX 0.165235 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.777 MB LDB: TIME 402.819 LOAD: AVG 0.116075 MAX 0.165235 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: TIME 402.819 LOAD: AVG 0.116075 MAX 0.165235 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: ============== END OF LOAD BALANCING =============== 402.822 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 402.826 PRESSURE: 132200 80.8003 133.322 -86.8536 166.558 -76.0229 -1.13169 -156.477 -78.5673 -299.322 GPRESSURE: 132200 65.7444 142.57 -166.19 218.38 -15.6994 97.6723 -233.892 -79.2457 -246.179 PRESSAVG: 132200 14.9432 66.3025 -71.0187 111.282 -60.7197 94.1572 -135.156 21.9408 51.004 GPRESSAVG: 132200 13.4746 57.3448 -68.3331 115.639 -58.8771 100.687 -146.902 21.9451 48.2651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132200 CPU: 399.216, 0.00313903/step Wall: 399.216, 0.00313903/step, 0.000348781 hours remaining, 207.410156 MB of memory in use. ENERGY: 132200 674.5730 1959.3496 1947.9753 106.0872 -212916.3888 18919.7770 108.3091 0.0000 31613.3061 -157587.0116 276.0869 -189200.3177 -157491.6190 275.9178 -98.1817 -65.3781 546391.9001 1.7425 0.9542 PRESSURE: 132240 -192.769 -7.74522 -196.564 13.2136 1.60298 180.441 -295.711 167.853 -315.01 GPRESSURE: 132240 -120.899 -30.3441 -253.423 58.0089 -15.5809 196.718 -301.328 202.301 -258.822 PRESSAVG: 132240 -17.663 -15.4228 -120.738 20.0514 38.5825 121.388 -200.381 77.4951 -61.4634 GPRESSAVG: 132240 -10.9918 -1.3489 -127.365 9.37999 30.9919 111.807 -193.889 71.3088 -60.8434 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132240 CPU: 399.333, 0.00290974/step Wall: 399.333, 0.00290974/step, 0.000290974 hours remaining, 207.410156 MB of memory in use. ENERGY: 132240 710.6775 1954.7727 1976.8249 121.6076 -212808.1044 18971.9234 102.7834 0.0000 31404.1428 -157565.3721 274.2602 -188969.5149 -157469.2775 275.8716 -168.7251 -131.7675 546560.9586 -13.5146 -13.6144 PRESSURE: 132280 -240.947 29.4989 19.2525 19.6525 -364.802 -74.4993 -25.1436 12.7265 -250.775 GPRESSURE: 132280 -203.61 61.5977 -86.2495 -65.9445 -263.96 -88.9397 -11.5879 10.5616 -275.924 PRESSAVG: 132280 -27.1027 52.251 -5.39573 55.9567 -0.331958 42.7737 -83.7769 77.6501 6.09903 GPRESSAVG: 132280 -24.7329 51.8436 -3.35144 59.6922 3.52805 47.6833 -80.315 74.4116 -0.11603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132280 CPU: 399.45, 0.00293642/step Wall: 399.45, 0.00293641/step, 0.000261015 hours remaining, 207.410156 MB of memory in use. ENERGY: 132280 699.1222 2025.2333 1964.3191 109.3793 -212688.2733 18870.7871 101.8033 0.0000 31308.9143 -157608.7147 273.4285 -188917.6290 -157518.5314 275.0544 -285.5080 -247.8314 547106.4526 -7.1119 -7.1070 PRESSURE: 132320 -35.5602 -16.6175 -13.9904 10.5521 275.594 -94.7083 -49.7411 -17.761 -216.615 GPRESSURE: 132320 44.8425 7.48477 9.90826 107.11 260.741 -87.9607 -57.6645 -11.7569 -166.594 PRESSAVG: 132320 -156.445 25.0846 -20.7308 24.2576 32.8461 -38.4776 -61.6592 50.2255 74.9508 GPRESSAVG: 132320 -162.418 22.525 -6.06276 24.0274 32.99 -40.3093 -65.0098 45.0288 81.8551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132320 CPU: 399.566, 0.00291128/step Wall: 399.566, 0.00291128/step, 0.000226433 hours remaining, 207.410156 MB of memory in use. ENERGY: 132320 677.5951 1970.9884 1955.5957 107.9302 -213111.4229 19233.8794 110.1525 0.0000 31476.4362 -157578.8453 274.8915 -189055.2816 -157490.4475 274.5699 7.8062 46.3296 546328.5328 -16.2159 -15.8576 PRESSURE: 132360 -65.8383 -68.3591 5.84551 -30.0738 -118.964 -85.7043 -50.5929 -10.1397 -90.4885 GPRESSURE: 132360 -60.7774 -116.069 72.6894 -92.2458 -23.3412 -72.9332 -123.751 -102.189 -84.6975 PRESSAVG: 132360 -3.32462 -85.186 -38.0035 -43.9798 52.0287 -192.403 -78.8009 -116.367 6.50719 GPRESSAVG: 132360 -10.0708 -90.4953 -37.8712 -37.926 56.5766 -188.609 -89.0984 -109.303 7.42044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132360 CPU: 399.683, 0.00292204/step Wall: 399.683, 0.00292204/step, 0.000194803 hours remaining, 207.410156 MB of memory in use. ENERGY: 132360 686.9427 1941.8102 1963.2139 108.1899 -212957.3575 19125.5757 107.7665 0.0000 31519.4777 -157504.3809 275.2674 -189023.8586 -157417.1300 274.6306 -91.7637 -56.2721 545700.7112 18.4037 17.9754 PRESSURE: 132400 283.461 -87.8112 -78.4556 -64.7443 161.971 -149.054 -96.307 -123.643 -69.8134 GPRESSURE: 132400 322.194 -45.7118 -109.694 -22.2474 138.6 -147.694 -126.551 -55.8392 26.2067 PRESSAVG: 132400 51.5507 -103.668 -63.4357 -81.649 -81.0659 -38.914 -107.259 12.8878 -81.7062 GPRESSAVG: 132400 62.0591 -109.381 -76.8279 -71.7963 -84.9517 -38.2738 -92.841 12.9621 -87.1581 TIMING: 132400 CPU: 399.801, 0.00294595/step Wall: 399.801, 0.00294595/step, 0.000163664 hours remaining, 207.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132400 690.2693 2004.9354 1954.5840 105.5352 -213315.2087 19474.5246 112.5598 0.0000 31531.4783 -157441.3222 275.3722 -188972.8005 -157354.3648 275.1608 125.2063 162.3337 546136.1655 -37.0738 -36.6836 PRESSURE: 132440 -120.244 -196.958 -138.811 -165.414 -165.667 -81.8302 -42.4344 -180.196 -16.6912 GPRESSURE: 132440 -71.0528 -235.051 -195.958 -103.951 -110.505 -9.96125 -7.24891 -227.008 -22.9743 PRESSAVG: 132440 -5.59116 -115.081 -34.3981 -87.0495 -49.9125 -42.3857 4.16876 -66.4488 91.22 GPRESSAVG: 132440 -5.6968 -111.311 -34.695 -97.5987 -51.4412 -44.6868 5.41158 -66.6637 92.0104 TIMING: 132440 CPU: 399.919, 0.00294008/step Wall: 399.919, 0.00294008/step, 0.00013067 hours remaining, 207.410156 MB of memory in use. ENERGY: 132440 679.9323 1989.7162 1969.3633 99.0346 -212843.1015 18938.1132 111.2527 0.0000 31600.7587 -157454.9305 275.9773 -189055.6892 -157361.5785 275.4205 -100.8675 -68.1775 546466.2569 11.9054 11.6241 PRESSURE: 132480 -107.37 -73.3546 -310.618 -1.4833 -36.2374 153.264 -163.328 -16.706 -193.654 GPRESSURE: 132480 -86.2758 14.8924 -298.799 16.6057 -68.6697 192.738 -120.992 6.77677 -82.6941 PRESSAVG: 132480 4.25969 -21.8877 -45.2676 31.937 -196.054 134.021 77.1168 -16.6266 72.8331 GPRESSAVG: 132480 0.561219 -11.1474 -49.4301 26.7707 -195.186 138.043 70.2275 -11.6348 75.603 TIMING: 132480 CPU: 400.036, 0.00293326/step Wall: 400.036, 0.00293326/step, 9.77752e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 132480 701.1380 2008.7162 1956.2727 115.5044 -212972.0398 18915.8294 106.3879 0.0000 31695.0831 -157473.1080 276.8010 -189168.1911 -157381.3258 275.4157 -112.4204 -79.2132 545795.8257 -39.6536 -39.6738 PRESSURE: 132520 -54.5586 -213.889 -223.928 -168.568 171.059 13.3971 -21.4269 -72.6458 100.245 GPRESSURE: 132520 -38.2336 -192.291 -210.149 -202.939 237.559 -2.64583 -11.1183 13.2266 113.827 PRESSAVG: 132520 26.9511 -57.2402 -216.075 6.96349 28.3202 78.2197 -35.2593 -62.9712 3.62026 GPRESSAVG: 132520 24.2485 -71.6821 -209.755 13.7497 29.984 76.6965 -40.8004 -64.6322 4.77211 TIMING: 132520 CPU: 400.152, 0.00290025/step Wall: 400.152, 0.00290025/step, 6.44501e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 132520 678.8245 1961.3706 1973.5147 96.3795 -213024.7726 19097.1202 110.5082 0.0000 31571.8054 -157535.2496 275.7244 -189107.0550 -157441.7602 274.9725 72.2486 104.3843 546478.7372 19.6305 19.6682 PRESSURE: 132560 -267.943 52.9579 -227.72 82.5328 -329.254 -59.1757 -48.1537 -70.1701 -245.998 GPRESSURE: 132560 -137.96 116.047 -232.521 65.2242 -353.48 -56.1688 -41.131 -21.089 -248.565 PRESSAVG: 132560 36.5513 -73.5655 -133.615 -39.3395 14.5887 -1.73239 56.37 -53.5747 -65.9483 GPRESSAVG: 132560 39.4169 -67.6447 -127.586 -43.2012 16.9318 -11.494 63.5347 -46.5817 -71.8922 TIMING: 132560 CPU: 400.27, 0.00295867/step Wall: 400.27, 0.00295866/step, 3.2874e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 132560 750.5757 1884.4569 1959.2065 107.2171 -212848.8397 18987.9307 108.0745 0.0000 31546.0044 -157505.3739 275.4991 -189051.3783 -157413.8913 275.4647 -281.0648 -246.6682 547118.2341 -4.9361 -5.1812 PRESSURE: 132600 241.312 -31.883 76.464 -0.617876 58.0746 -32.6684 121.892 20.5877 -22.1954 GPRESSURE: 132600 256.446 56.406 80.5688 -95.3311 118.507 -82.8639 49.486 25.1736 -1.40968 PRESSAVG: 132600 -37.7491 47.8281 -78.7676 69.4876 -37.183 -79.9094 37.9804 -42.2191 48.4917 GPRESSAVG: 132600 -34.5519 42.9082 -83.7958 72.1506 -40.9139 -74.8994 47.2166 -44.8432 48.0907 TIMING: 132600 CPU: 400.387, 0.00291448/step Wall: 400.387, 0.00291448/step, 0 hours remaining, 207.410156 MB of memory in use. ENERGY: 132600 689.0803 1903.8832 1970.7394 102.2371 -213341.5567 19293.6307 113.0448 0.0000 31743.1043 -157525.8370 277.2204 -189268.9413 -157430.7573 276.1104 92.3971 124.5144 546289.1012 -8.8135 -9.1250 TCL: Setting parameter langevintemp to 280 TCL: Setting parameter langevinpistontemp to 280 TCL: Running for 600 steps PRESSURE: 132600 244.517 -35.0985 80.1813 -3.83347 57.6337 -35.943 125.609 17.3127 -22.1129 GPRESSURE: 132600 256.468 56.5932 80.3152 -95.144 118.821 -83.1371 49.2326 24.9 -1.83228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 132600 689.0803 1903.8832 1970.7394 102.2371 -213341.5562 19293.6307 113.0448 0.0000 31742.1592 -157526.7816 277.2122 -189268.9407 -157432.7593 277.2122 93.3460 124.4858 546289.1012 93.3460 124.4858 PRESSURE: 132640 -75.6875 -71.7783 -120.645 -15.7648 -328.105 -36.1372 -188.955 65.7045 -97.0956 GPRESSURE: 132640 6.66234 -37.9776 -185.632 -6.81011 -345.313 -65.1308 -130.467 137.502 -68.5951 PRESSAVG: 132640 -20.759 -28.4302 -5.60662 9.24368 -68.1861 -25.1827 -27.9687 60.0688 24.2298 GPRESSAVG: 132640 -23.4446 -30.2333 1.39321 14.5286 -68.3584 -25.8472 -41.102 55.1419 28.0654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132640 CPU: 400.509, 0.00288868/step Wall: 400.509, 0.00288868/step, 0.00044935 hours remaining, 207.410156 MB of memory in use. ENERGY: 132640 731.0788 1946.2483 1964.3271 104.7989 -212764.2908 18895.8667 112.1733 0.0000 31530.9180 -157478.8796 275.3673 -189009.7977 -157387.7363 275.5628 -166.9626 -135.7485 546583.3585 -21.5718 -21.2459 PRESSURE: 132680 -7.53311 -1.16498 55.4565 71.1917 -374.692 -66.4222 27.0827 -2.47895 -273.755 GPRESSURE: 132680 -20.3876 -0.0173724 27.344 73.9761 -319.92 -78.3413 20.1731 3.60613 -199.918 PRESSAVG: 132680 108.671 -23.6416 127.927 52.1773 -71.1924 3.32263 71.3741 92.012 0.0136929 GPRESSAVG: 132680 106.409 -14.4059 124.663 43.7602 -70.7415 3.76847 71.6808 98.0844 2.00034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132680 CPU: 400.626, 0.00292509/step Wall: 400.626, 0.00292509/step, 0.000422513 hours remaining, 207.410156 MB of memory in use. ENERGY: 132680 687.2202 1968.6298 1971.1508 110.3715 -212524.0344 18808.7563 116.8270 0.0000 31410.0885 -157450.9901 274.3121 -188861.0787 -157357.3499 275.4783 -218.6603 -180.0754 546694.9028 12.4974 12.5558 PRESSURE: 132720 -9.52155 -13.7712 218.743 64.4331 11.2103 97.6707 156.07 82.6789 -52.1626 GPRESSURE: 132720 56.5904 -76.5299 197.89 172.214 9.69786 133.256 131.598 121.745 -7.8899 PRESSAVG: 132720 -37.5322 -134.594 123.688 -65.4837 -37.6511 64.5163 82.2407 77.6546 -24.4071 GPRESSAVG: 132720 -38.6841 -140.675 119.885 -55.3049 -31.2361 66.3824 86.6076 73.9737 -29.3561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132720 CPU: 400.742, 0.0028953/step Wall: 400.742, 0.0028953/step, 0.00038604 hours remaining, 207.410156 MB of memory in use. ENERGY: 132720 670.6652 1971.4845 1975.1754 108.9118 -212672.2912 19025.0200 115.7304 0.0000 31397.0528 -157408.2509 274.1983 -188805.3038 -157314.0115 274.6169 -16.8246 19.4661 546191.2714 -33.1968 -33.0921 PRESSURE: 132760 -176.23 -112.328 -100.095 -70.4351 -96.1935 80.0209 -198.695 -1.52714 -44.2285 GPRESSURE: 132760 -126.003 -124.431 -9.10772 -15.3561 -68.3223 120.955 -267.209 3.13748 -10.0381 PRESSAVG: 132760 -22.7723 12.9419 67.4081 67.506 -55.0419 122.706 -14.1144 79.0686 112.263 GPRESSAVG: 132760 -17.8485 12.1389 66.5776 58.1602 -65.58 117.976 -17.7454 83.3414 118.102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132760 CPU: 400.858, 0.00288913/step Wall: 400.858, 0.00288913/step, 0.000353116 hours remaining, 207.410156 MB of memory in use. ENERGY: 132760 699.7520 2013.7321 1959.5821 100.1005 -212625.4721 18834.6119 107.8775 0.0000 31512.2535 -157397.5626 275.2043 -188909.8161 -157310.9955 274.8747 -105.5508 -68.1211 546700.3995 11.4831 11.5578 PRESSURE: 132800 -163.833 -18.6525 122.158 2.29942 -20.5073 223.584 13.3252 174.311 128.416 GPRESSURE: 132800 -145.078 -87.0879 122.194 20.0953 9.80151 241.524 -7.95748 109.065 182.873 PRESSAVG: 132800 -103.479 -50.0833 -30.7988 -6.07232 -28.885 49.8513 -133.297 -17.2871 4.99203 GPRESSAVG: 132800 -105.998 -46.0055 -36.7617 -3.95314 -23.0901 59.5592 -130.174 -25.0548 0.837055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132800 CPU: 400.975, 0.00292113/step Wall: 400.975, 0.00292113/step, 0.00032457 hours remaining, 207.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132800 702.3947 2014.6762 1981.4211 107.0969 -212911.7837 19094.1063 110.0390 0.0000 31537.9393 -157364.1102 275.4287 -188902.0495 -157275.7588 275.6523 -18.6416 15.8654 546182.2777 -42.4573 -42.7503 PRESSURE: 132840 -120.823 142.362 96.9734 95.3399 -36.6061 -8.62229 16.4903 7.11782 10.8812 GPRESSURE: 132840 -114.984 204.334 121.96 46.272 -50.935 51.8665 -95.4643 22.1853 123.62 PRESSAVG: 132840 17.0141 88.6241 78.3534 67.0614 86.6091 67.22 -9.75135 45.8398 48.8232 GPRESSAVG: 132840 14.4642 95.9438 84.7113 57.2085 87.9077 68.3359 -13.7622 43.8707 50.547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132840 CPU: 401.092, 0.00293807/step Wall: 401.092, 0.00293807/step, 0.000293807 hours remaining, 207.410156 MB of memory in use. ENERGY: 132840 701.8139 2051.6858 1946.0412 115.7794 -212871.1817 19118.9027 113.3863 0.0000 31503.4004 -157320.1719 275.1270 -188823.5723 -157232.2678 275.8672 -48.8493 -14.0997 546426.6719 50.8154 50.9729 PRESSURE: 132880 -83.0465 158.926 236.783 35.765 54.9859 138.291 198.433 127.778 4.51086 GPRESSURE: 132880 -64.1283 220.889 225.221 17.8575 63.0483 75.0435 188.43 202.439 81.3185 PRESSAVG: 132880 -150.142 116.56 -20.7357 27.7444 -80.2419 47.1183 -75.6874 62.4876 83.0018 GPRESSAVG: 132880 -149.449 110.305 -20.6425 32.2253 -78.1659 39.7443 -75.2012 62.8422 78.6486 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132880 CPU: 401.208, 0.00289851/step Wall: 401.208, 0.00289851/step, 0.000257645 hours remaining, 207.410156 MB of memory in use. ENERGY: 132880 702.7640 2001.9820 1949.6447 99.7971 -212798.3793 18949.1433 113.2922 0.0000 31614.5931 -157367.1628 276.0981 -188981.7559 -157270.6131 275.9751 -7.8499 26.7462 546248.0007 -49.1274 -49.6556 PRESSURE: 132920 -188.21 155.724 37.7644 51.2709 -254.058 -67.028 38.0319 -84.4117 -116.213 GPRESSURE: 132920 -144.805 133.382 33.2646 44.9164 -232.857 -122.341 17.1927 1.05759 -80.265 PRESSAVG: 132920 -44.3178 53.4685 64.8188 -53.1547 -40.4804 69.3743 44.9515 51.1378 130.263 GPRESSAVG: 132920 -44.586 52.8473 61.8435 -58.7698 -43.794 63.5762 49.4342 62.1421 134.031 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132920 CPU: 401.324, 0.00290334/step Wall: 401.324, 0.00290334/step, 0.000225815 hours remaining, 207.410156 MB of memory in use. ENERGY: 132920 666.3390 1979.8483 1961.7299 110.6433 -212593.1847 18883.1757 121.8329 0.0000 31519.2668 -157350.3487 275.2656 -188869.6156 -157263.0056 275.3525 -186.1604 -152.6423 546651.9524 15.1551 15.2170 PRESSURE: 132960 -341.395 77.3921 60.9846 -28.6524 -182.76 -183.657 20.7023 -173.545 -123.661 GPRESSURE: 132960 -253.451 56.2448 49.29 -116.412 -171.837 -209.808 5.81105 -158.286 -126.258 PRESSAVG: 132960 -53.8158 -22.0221 73.6296 -135.365 -69.7812 -11.9657 74.5016 -23.1231 127.072 GPRESSAVG: 132960 -55.297 -36.5971 77.543 -124.244 -64.7114 -10.0012 68.3573 -33.8558 122.987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132960 CPU: 401.44, 0.00289371/step Wall: 401.44, 0.00289371/step, 0.000192914 hours remaining, 207.410156 MB of memory in use. ENERGY: 132960 678.4514 1991.0090 1942.7954 112.2287 -212512.2662 18692.1885 119.7681 0.0000 31653.6303 -157322.1949 276.4390 -188975.8252 -157228.5955 275.9276 -215.9388 -183.8486 546656.2279 1.1583 0.9930 PRESSURE: 133000 134.105 30.0375 -62.3848 -46.1832 104.349 -17.4225 -141.081 -27.3555 228.442 GPRESSURE: 133000 172.283 18.4774 -160.105 -39.853 152.609 -84.4088 -142.453 -39.0904 249.282 PRESSAVG: 133000 92.4872 58.6583 80.5506 -30.6549 -86.6299 -145.087 3.78539 -127.088 63.9974 GPRESSAVG: 133000 96.5776 69.7164 82.6699 -26.2386 -87.8995 -136.632 1.57342 -122.279 62.9239 TIMING: 133000 CPU: 401.558, 0.00295069/step Wall: 401.558, 0.00295069/step, 0.000163927 hours remaining, 207.410156 MB of memory in use. ENERGY: 133000 677.1934 1998.6358 1962.5083 113.2810 -213092.3692 19272.7365 114.6755 0.0000 31757.9516 -157195.3872 277.3501 -188953.3388 -157104.5838 276.5071 155.6322 191.3913 545911.2779 23.2849 23.8674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 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: 133040 -140.998 -13.4588 -87.5339 -30.007 131.338 -40.4908 -173.689 -123.716 87.5495 GPRESSURE: 133040 -119.473 3.05173 -136.765 -42.3863 213.384 -107.891 -185.783 -214.916 99.7192 PRESSAVG: 133040 37.5856 -48.3468 51.0243 -96.951 -61.6991 -92.3522 -33.9216 -145.246 68.3533 GPRESSAVG: 133040 36.1789 -46.2496 45.0914 -110.988 -62.2241 -103.438 -22.7295 -151.821 69.8811 TIMING: 133040 CPU: 401.707, 0.0037291/step Wall: 401.707, 0.0037291/step, 0.000165738 hours remaining, 207.410156 MB of memory in use. ENERGY: 133040 725.1534 2008.8736 1958.3740 114.6810 -213029.7900 19219.5625 110.2771 0.0000 31776.5279 -157116.3405 277.5123 -188892.8684 -157027.7095 276.8983 25.9629 64.5432 546091.8949 14.7466 14.6120 PRESSURE: 133080 -81.0377 150.247 54.0536 219.708 79.7724 -89.5383 -35.9474 -203.671 -16.4042 GPRESSURE: 133080 -46.2512 127.342 -23.6692 200.006 126.987 -129.678 43.1232 -203.719 13.2011 PRESSAVG: 133080 -171.904 23.6588 56.3436 51.5068 162.758 -116.692 -13.0517 -219.599 26.7837 GPRESSAVG: 133080 -173.502 16.4023 56.8746 58.885 164.173 -108.134 -20.9127 -220.113 25.2284 TIMING: 133080 CPU: 401.823, 0.00290224/step Wall: 401.823, 0.00290224/step, 9.67413e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 133080 686.6762 1927.4123 1955.2970 104.0298 -213003.5700 19164.4080 114.6312 0.0000 31940.3956 -157110.7199 278.9434 -189051.1155 -157016.6222 278.0079 -5.8898 31.3122 546656.2288 5.8795 5.3000 PRESSURE: 133120 -72.659 -45.4375 132.304 33.1107 173.962 61.721 -46.2184 6.18442 -143.371 GPRESSURE: 133120 -51.4602 -21.2864 115.64 35.3205 237.422 49.9921 -89.052 -54.8752 -115.512 PRESSAVG: 133120 -34.9262 47.0084 104.847 129.709 81.5206 48.982 -47.2632 -44.9561 -14.873 GPRESSAVG: 133120 -31.8036 56.7584 108.112 130.6 74.1214 47.6939 -42.7748 -36.5558 -11.0785 TIMING: 133120 CPU: 401.939, 0.00289086/step Wall: 401.939, 0.00289086/step, 6.42413e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 133120 690.7825 2018.3468 1951.2346 111.3086 -212806.3564 19103.6834 108.0240 0.0000 31798.9865 -157023.9900 277.7085 -188822.9765 -156936.5000 276.6615 -14.0224 23.4832 546879.3162 10.5738 10.4131 PRESSURE: 133160 -49.1292 22.1251 204.463 81.3687 117.254 22.8286 84.6263 -47.3067 187.259 GPRESSURE: 133160 -6.17445 -50.9679 28.4027 92.6874 160.374 66.1723 160.69 -20.8919 207.129 PRESSAVG: 133160 -101.892 3.91474 17.5138 69.2145 54.6316 -51.9045 -124.536 -106.399 51.9372 GPRESSAVG: 133160 -99.3318 1.33525 10.9558 68.4987 58.1328 -44.1446 -122.623 -112.898 45.7117 TIMING: 133160 CPU: 402.056, 0.00291767/step Wall: 402.056, 0.00291767/step, 3.24185e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 133160 659.0078 2071.9259 1963.7384 105.2293 -212631.9955 19028.9402 112.5253 0.0000 31732.8818 -156957.7467 277.1311 -188690.6285 -156861.1252 277.1482 85.1282 120.4430 546916.2713 1.5588 1.5042 PRESSURE: 133200 15.1636 54.7789 -155.446 86.0545 -92.8505 279.814 -228.734 126.345 -144.402 GPRESSURE: 133200 66.1528 74.6943 -165.81 59.0456 -30.6417 263.188 -179.579 134.728 -154.102 PRESSAVG: 133200 107.656 131.061 81.3785 173.507 106.632 90.5648 -5.66105 -19.7891 -156.759 GPRESSAVG: 133200 104.855 126.399 80.5551 173.191 108.156 81.8107 -5.18672 -19.7282 -155.089 TIMING: 133200 CPU: 402.172, 0.00290057/step Wall: 402.172, 0.00290056/step, 0 hours remaining, 207.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 133200 681.9107 1966.9375 1965.3132 112.2505 -212384.7554 18846.4997 109.3090 0.0000 31747.5604 -156954.9743 277.2593 -188702.5347 -156861.3247 277.5036 -74.0297 -39.5302 547602.5415 19.1765 19.3072 TCL: Setting parameter langevintemp to 281 TCL: Setting parameter langevinpistontemp to 281 TCL: Running for 600 steps PRESSURE: 133200 14.657 57.5297 -154.756 88.8052 -94.252 278.781 -228.044 125.312 -145.456 GPRESSURE: 133200 66.116 74.301 -166.29 58.6523 -30.1747 262.813 -180.058 134.353 -154.475 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 681.9107 1966.9375 1965.3132 112.2505 -212384.7555 18846.4997 109.3090 0.0000 31746.6131 -156955.9217 277.2511 -188702.5348 -156864.5516 277.2511 -75.0171 -39.5112 547602.5415 -75.0171 -39.5112 PRESSURE: 133240 -92.4871 198.759 44.4086 220.534 -102.022 151.68 -6.71475 80.9671 94.2909 GPRESSURE: 133240 -92.7186 186.993 68.5625 144.672 -42.1692 135.108 -30.6386 85.7581 143.79 PRESSAVG: 133240 58.1988 72.7577 82.0439 106.884 30.7637 83.4566 24.6306 -55.8505 -100.004 GPRESSAVG: 133240 55.2891 73.3358 88.9748 99.0719 32.3448 82.6819 17.6683 -56.9402 -98.7106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133240 CPU: 402.295, 0.00290507/step Wall: 402.295, 0.00290507/step, 0.0004519 hours remaining, 207.410156 MB of memory in use. ENERGY: 133240 687.5799 1991.2984 1976.5717 105.1836 -212432.3342 19040.3599 109.8103 0.0000 31549.4832 -156972.0470 275.5295 -188521.5302 -156881.5072 276.7410 -33.4060 2.9676 547812.5951 -3.6806 -3.6922 PRESSURE: 133280 146.208 -0.00851225 -93.5746 54.0232 -41.6848 79.8823 -87.3486 177.595 39.6673 GPRESSURE: 133280 158.168 -11.0479 -123.066 30.3582 62.6226 118.835 -98.4758 152.196 34.0852 PRESSAVG: 133280 -53.6992 63.3617 -71.7696 97.2067 90.8213 96.6166 -93.1656 108.441 -26.2505 GPRESSAVG: 133280 -47.4711 67.1166 -67.058 99.2225 85.7232 102.164 -101.71 111.222 -25.3066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133280 CPU: 402.411, 0.00291363/step Wall: 402.411, 0.00291363/step, 0.000420857 hours remaining, 207.410156 MB of memory in use. ENERGY: 133280 672.2978 1942.3696 1956.3312 105.0068 -212758.5846 19165.4139 115.5600 0.0000 31877.5197 -156924.0856 278.3943 -188801.6053 -156831.3906 277.0448 48.0635 84.9586 547901.3440 3.6238 4.3152 PRESSURE: 133320 -274.316 71.2768 -119.214 141.375 -106.843 30.7795 -49.0509 158.497 9.99717 GPRESSURE: 133320 -190.567 35.4623 -159.316 139.541 -109.261 -22.3661 22.2468 126.083 35.9409 PRESSAVG: 133320 -24.9887 20.4825 -66.7334 80.956 -86.8479 -54.4965 -29.1477 84.1777 -90.4744 GPRESSAVG: 133320 -32.288 24.0379 -74.5892 87.0085 -81.9505 -59.8407 -12.9595 92.8399 -88.517 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133320 CPU: 402.528, 0.00292373/step Wall: 402.528, 0.00292373/step, 0.000389831 hours remaining, 207.410156 MB of memory in use. ENERGY: 133320 719.7253 1968.1551 1962.3587 112.3587 -212652.4400 19063.5343 122.6512 0.0000 31824.3099 -156879.3468 277.9296 -188703.6566 -156788.9297 277.1030 -123.7204 -87.9625 547514.1383 -67.4370 -67.5852 PRESSURE: 133360 233.056 -44.2696 -25.1869 0.0242168 -56.9103 24.5948 46.5492 93.7911 -0.597393 GPRESSURE: 133360 265.958 -2.27436 -57.4843 -4.58338 -0.786425 -26.2372 37.3458 155.057 19.0435 PRESSAVG: 133360 94.4385 -9.80311 -10.717 43.6417 -73.3699 -71.0426 62.822 37.1791 103.064 GPRESSAVG: 133360 96.9143 -17.389 -21.6937 48.731 -73.2467 -69.98 57.6311 34.346 99.7644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133360 CPU: 402.646, 0.00294418/step Wall: 402.646, 0.00294418/step, 0.000359844 hours remaining, 207.410156 MB of memory in use. ENERGY: 133360 704.6643 1969.0556 1960.0143 117.1868 -212648.9870 19211.9400 106.0901 0.0000 31740.3958 -156839.6401 277.1968 -188580.0359 -156754.8453 277.6019 58.5160 94.7383 547235.6976 41.3774 41.1440 PRESSURE: 133400 -54.5894 -65.3004 -69.1219 -44.4081 28.6238 -45.5422 36.9966 3.81257 61.4381 GPRESSURE: 133400 -21.552 -88.8191 -116.118 61.7517 68.135 -49.9235 61.6802 12.1762 103.809 PRESSAVG: 133400 -40.1323 -111.021 7.88884 -59.5293 118.904 -60.184 91.0552 -13.3314 4.4053 GPRESSAVG: 133400 -47.999 -115.658 8.06527 -53.7865 120.903 -59.1645 91.7994 -12.6978 8.96492 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133400 CPU: 402.763, 0.00292652/step Wall: 402.763, 0.00292652/step, 0.000325169 hours remaining, 207.410156 MB of memory in use. ENERGY: 133400 692.2732 1929.4185 1963.6924 109.3675 -212383.6054 18907.6135 102.8831 0.0000 31838.0740 -156840.2832 278.0498 -188678.3571 -156752.8789 277.7126 11.8242 50.1305 547212.6739 27.7257 27.2896 PRESSURE: 133440 31.5128 59.4583 -217.515 37.1348 -104.556 -157.413 -94.9335 -108.985 14.2792 GPRESSURE: 133440 85.1989 35.161 -271.86 37.8915 -72.841 -217.26 -50.5161 -43.3102 28.39 PRESSAVG: 133440 -104.266 -30.4523 -85.9866 -39.5428 -52.2217 -143.817 47.1661 -86.2776 24.4534 GPRESSAVG: 133440 -96.7354 -21.832 -84.8682 -55.4043 -57.8892 -144.277 44.481 -90.9304 22.9228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133440 CPU: 402.881, 0.00295662/step Wall: 402.881, 0.00295662/step, 0.000295662 hours remaining, 207.410156 MB of memory in use. ENERGY: 133440 701.0482 1925.3109 1988.7232 104.4050 -212266.8951 18825.6734 106.2298 0.0000 31824.5064 -156790.9981 277.9313 -188615.5046 -156692.4494 277.6897 -19.5879 13.5827 546911.2739 -44.0116 -43.9006 PRESSURE: 133480 -219.552 183.702 -39.4058 69.131 -247.913 2.01175 -12.5199 100.191 45.1123 GPRESSURE: 133480 -164.873 172.362 -98.4312 87.6817 -201.96 15.4572 -7.92723 75.2424 47.0454 PRESSAVG: 133480 8.94476 27.9292 -65.6603 -41.0171 -180.308 -117.15 4.69106 -32.233 99.865 GPRESSAVG: 133480 3.5984 21.7358 -49.0798 -36.3874 -173.017 -124.593 -3.42656 -28.4926 97.9738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133480 CPU: 403, 0.00296599/step Wall: 403, 0.00296599/step, 0.000263644 hours remaining, 207.410156 MB of memory in use. ENERGY: 133480 699.8418 1952.5861 1967.6790 118.2517 -212144.2327 18770.3851 107.5364 0.0000 31864.2419 -156663.7107 278.2783 -188527.9525 -156584.7161 277.6559 -140.7845 -106.5958 547005.6225 -23.8326 -23.8150 PRESSURE: 133520 236.28 99.9134 57.3369 12.3758 1.58746 10.6786 37.2002 16.3988 -130.294 GPRESSURE: 133520 296.163 107.428 79.4058 -33.3977 1.90119 -43.3684 54.7709 -10.7322 -70.0017 PRESSAVG: 133520 18.4953 159.74 -18.784 49.7098 -81.1442 -75.2793 -19.7652 -23.9873 -46.6741 GPRESSAVG: 133520 21.643 162.161 -21.4386 44.5735 -87.3294 -74.8798 -14.7761 -33.5657 -44.1225 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133520 CPU: 403.117, 0.00292995/step Wall: 403.117, 0.00292995/step, 0.000227885 hours remaining, 207.410156 MB of memory in use. ENERGY: 133520 704.1594 1995.9118 1973.7326 115.0118 -212502.3432 19153.0461 112.9153 0.0000 31856.4650 -156591.1012 278.2104 -188447.5661 -156497.7513 278.3671 35.8578 76.0207 547195.6425 -36.4410 -36.6030 PRESSURE: 133560 93.1861 22.275 119.287 -45.4833 87.7212 172.299 95.0402 12.1643 -204.307 GPRESSURE: 133560 128.28 18.5997 -6.48415 5.66731 150.346 227.611 107.21 -5.81255 -191.029 PRESSAVG: 133560 126.398 33.8932 139.141 -50.9306 79.6298 171.952 113.712 90.0896 -61.424 GPRESSAVG: 133560 124.989 39.1786 141.246 -45.7715 82.0346 185.389 106.213 87.3626 -63.5541 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133560 CPU: 403.235, 0.00295392/step Wall: 403.235, 0.00295392/step, 0.000196928 hours remaining, 207.410156 MB of memory in use. ENERGY: 133560 746.8678 1970.9522 1970.4062 111.6119 -212413.0408 19159.8146 106.2716 0.0000 31747.1094 -156600.0072 277.2554 -188347.1166 -156519.2402 278.1114 -7.7998 29.1986 547509.0227 48.2012 47.8232 PRESSURE: 133600 -193.024 69.152 86.8306 66.1297 -305.697 95.1874 32.5454 -71.3557 -371.651 GPRESSURE: 133600 -152.141 78.7774 -17.8893 156.012 -252.338 149.151 91.7384 -122.925 -350.597 PRESSAVG: 133600 -48.771 72.035 78.6047 31.3365 94.5258 115.349 43.9651 -61.6172 -137.027 GPRESSAVG: 133600 -47.7694 63.1092 61.2675 40.6959 96.5502 120.036 50.9377 -50.2262 -141.532 TIMING: 133600 CPU: 403.352, 0.00292405/step Wall: 403.352, 0.00292405/step, 0.000162447 hours remaining, 207.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 133600 735.0425 2044.0785 1965.7268 111.9928 -212098.8414 18768.3748 104.1580 0.0000 31763.5807 -156605.8873 277.3993 -188369.4680 -156519.0771 277.5498 -290.1240 -251.6920 548818.6497 -30.4239 -30.9171 PRESSURE: 133640 -141.132 -2.55124 81.3421 41.3147 -216.896 4.88172 25.1627 -100.06 41.93 GPRESSURE: 133640 -130.01 20.9404 126.929 42.1914 -164.681 10.2016 -66.1923 -39.611 81.365 PRESSAVG: 133640 20.8277 7.30575 55.9232 38.9799 -56.0444 100.978 -0.83688 -29.3286 -50.9557 GPRESSAVG: 133640 23.1291 10.3131 62.4945 29.1428 -59.0331 91.4154 4.0574 -34.6706 -50.2676 TIMING: 133640 CPU: 403.469, 0.00291524/step Wall: 403.469, 0.00291524/step, 0.000129566 hours remaining, 207.410156 MB of memory in use. ENERGY: 133640 692.5202 2031.1926 1958.4483 122.0881 -212052.0182 18779.0413 113.4360 0.0000 31743.8888 -156611.4028 277.2273 -188355.2917 -156510.3747 277.7512 -105.3661 -71.1087 548452.2974 -28.7241 -28.7238 PRESSURE: 133680 -192.701 -5.84433 161.557 50.5036 -60.4025 183.415 78.7538 219.95 -439.816 GPRESSURE: 133680 -192.486 -33.6858 231.195 11.5507 -34.8685 125.393 82.5081 133.487 -357.449 PRESSAVG: 133680 22.7703 -69.0546 35.7312 -26.1674 12.8713 48.6336 -42.359 12.9693 -145.027 GPRESSAVG: 133680 21.75 -69.6607 40.8214 -27.4691 9.57993 38.006 -43.1056 10.6546 -140.584 TIMING: 133680 CPU: 403.585, 0.00291001/step Wall: 403.585, 0.00291001/step, 9.70005e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 133680 699.7888 1985.2135 1967.6497 113.0198 -212071.0941 18700.1099 122.7586 0.0000 31913.2500 -156569.3038 278.7063 -188482.5538 -156481.8157 277.2210 -230.9731 -194.9343 547771.7821 -36.4617 -36.4179 PRESSURE: 133720 -37.4642 62.7108 56.7861 54.4968 210.196 -86.3688 -19.9956 14.9595 -24.6553 GPRESSURE: 133720 -17.9559 82.0742 90.0768 -2.12905 293.139 14.0732 1.12456 45.7839 -21.0586 PRESSAVG: 133720 -3.4966 -85.0034 134.907 -58.4765 145.605 46.0056 55.9607 122.729 11.5598 GPRESSAVG: 133720 1.39844 -77.3807 134.452 -55.1056 147.863 61.7355 53.6413 114.173 5.61996 TIMING: 133720 CPU: 403.702, 0.00290862/step Wall: 403.702, 0.00290862/step, 6.4636e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 133720 739.4022 1941.0184 1982.9300 105.6858 -212325.8649 19044.0461 120.4573 0.0000 31783.9276 -156608.3974 277.5769 -188392.3250 -156518.5225 278.0599 49.3587 84.7083 547774.3402 51.2226 51.6272 PRESSURE: 133760 -450.972 -78.7603 59.6062 -105.493 -49.9531 -224.076 85.1887 -131.115 137.958 GPRESSURE: 133760 -387.563 -42.6313 92.2358 -102.265 -28.0914 -323.705 73.1971 -141.597 152.8 PRESSAVG: 133760 -148.525 34.9307 115.179 20.9226 -13.4788 31.7695 85.4414 124.036 1.34147 GPRESSAVG: 133760 -158.293 36.1372 109.493 21.8821 -9.6452 21.2208 92.5496 140.032 5.33472 TIMING: 133760 CPU: 403.818, 0.00290384/step Wall: 403.818, 0.00290384/step, 3.22649e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 133760 702.5950 1979.7841 1990.3740 120.7525 -212140.7232 18904.4120 111.6832 0.0000 31751.9830 -156579.1394 277.2980 -188331.1224 -156490.7491 277.6775 -120.9891 -87.6180 547776.0294 -53.5541 -54.2012 PRESSURE: 133800 -11.0239 32.191 -213.283 -18.1274 -309.414 22.1036 -117.152 103.466 -239.119 GPRESSURE: 133800 45.2835 14.1347 -167.097 41.4631 -283.946 -4.86543 -155.515 160.888 -213.323 PRESSAVG: 133800 45.8831 -9.70829 -49.7013 -49.121 -108.239 -127.639 5.13541 -38.2418 25.0742 GPRESSAVG: 133800 50.6658 -11.211 -51.2442 -55.493 -107.597 -121.174 -2.36409 -34.1639 20.3874 TIMING: 133800 CPU: 403.934, 0.00291152/step Wall: 403.934, 0.00291152/step, 0 hours remaining, 207.410156 MB of memory in use. ENERGY: 133800 711.2131 1975.4578 1958.1727 118.2738 -212168.1367 18856.5007 113.6225 0.0000 31910.7085 -156524.1877 278.6842 -188434.8961 -156436.0194 278.0041 -186.5189 -150.6620 548370.6695 -12.4273 -12.1813 TCL: Setting parameter langevintemp to 282 TCL: Setting parameter langevinpistontemp to 282 TCL: Running for 600 steps PRESSURE: 133800 -10.0169 30.8241 -211.457 -19.4946 -310.028 19.959 -115.326 101.322 -241.388 GPRESSURE: 133800 44.9127 15.1029 -166.775 42.431 -284.418 -5.21672 -155.194 160.537 -213.456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 133800 711.2131 1975.4578 1958.1727 118.2738 -212168.1364 18856.5007 113.6225 0.0000 31909.7751 -156525.1208 278.6760 -188434.8958 -156432.8906 278.6760 -187.1442 -150.9869 548370.6695 -187.1442 -150.9869 PRESSURE: 133840 -92.36 132.643 52.7408 -28.7602 24.1052 -4.54767 148.307 74.1391 -0.824178 GPRESSURE: 133840 -85.7327 170.645 83.5291 -97.0185 64.1666 -23.3578 204.715 54.8723 52.2821 PRESSAVG: 133840 18.6136 1.22571 -95.4 -111.282 -52.396 23.8257 8.36803 90.7451 94.0428 GPRESSAVG: 133840 16.1875 -7.64641 -90.5363 -114.975 -54.7232 14.7419 12.0328 86.2996 98.1452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133840 CPU: 404.057, 0.00290054/step Wall: 404.057, 0.00290054/step, 0.000451195 hours remaining, 207.410156 MB of memory in use. ENERGY: 133840 703.2206 2024.0676 1957.8082 104.2392 -212360.3833 19089.4979 116.4107 0.0000 31824.5902 -156540.5489 277.9321 -188365.1392 -156448.6651 278.3976 -23.0263 10.2387 547851.1187 20.0868 19.8698 PRESSURE: 133880 -0.00448418 44.6751 71.5376 -82.6447 -69.9648 193.989 181.995 200.687 -18.2942 GPRESSURE: 133880 -8.86873 48.0996 -0.178137 -61.9037 10.658 104.311 194.944 223.707 5.98002 PRESSAVG: 133880 -22.4029 169.746 -134.297 14.5433 -13.3575 -40.9973 -25.8483 23.1411 92.5735 GPRESSAVG: 133880 -24.3407 173.256 -132.097 22.2581 -14.6884 -32.2702 -31.8506 18.8855 96.3302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133880 CPU: 404.173, 0.00290118/step Wall: 404.173, 0.00290118/step, 0.00041906 hours remaining, 207.410156 MB of memory in use. ENERGY: 133880 693.5571 2007.9427 1985.4460 108.0418 -212135.3814 18953.1347 115.8681 0.0000 31817.4960 -156453.8950 277.8701 -188271.3910 -156350.5076 277.8328 -29.4212 2.5898 547454.0949 18.9377 19.1004 PRESSURE: 133920 77.3821 139.561 -63.3243 14.539 -64.835 41.7153 22.754 -66.5171 -85.0907 GPRESSURE: 133920 100.329 39.3659 -38.2481 36.6373 -17.1938 46.0276 68.6063 -90.0899 -75.6103 PRESSAVG: 133920 45.7759 -8.53149 -163.449 -131.843 27.3526 34.0987 -70.1605 -11.0879 -30.3617 GPRESSAVG: 133920 46.7503 -8.33883 -163.103 -142.27 25.8851 31.3921 -68.4489 -8.52878 -31.234 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133920 CPU: 404.289, 0.00289029/step Wall: 404.289, 0.00289029/step, 0.000385372 hours remaining, 207.410156 MB of memory in use. ENERGY: 133920 676.6000 1966.8805 1959.1264 107.4646 -211977.3388 18880.8601 116.7596 0.0000 31861.1319 -156408.5157 278.2512 -188269.6477 -156313.0686 277.8941 -24.1812 2.5082 547722.6646 14.2556 13.8004 PRESSURE: 133960 -44.1609 -79.6324 -173.398 -158.813 -106.616 -59.9551 -117.939 -257.207 -22.2688 GPRESSURE: 133960 -29.1101 61.3402 -189.978 -159.777 -62.3061 -7.47408 -116.908 -313.184 14.1921 PRESSAVG: 133960 54.5935 97.4275 -89.6104 -8.34218 -159.391 86.3625 -18.1391 -83.0118 -57.0446 GPRESSAVG: 133960 59.5862 105.447 -79.595 -2.03925 -161.808 87.1014 -18.8089 -82.6196 -60.0009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133960 CPU: 404.408, 0.00297241/step Wall: 404.408, 0.00297241/step, 0.000363295 hours remaining, 207.410156 MB of memory in use. ENERGY: 133960 704.9077 1952.1202 1979.6779 115.3734 -212001.2689 18919.5278 112.7072 0.0000 31827.9236 -156389.0311 277.9612 -188216.9547 -156297.8852 277.6013 -57.6819 -25.7414 547502.5233 -53.9473 -54.0741 PRESSURE: 134000 -4.56633 4.74871 8.26085 -27.3345 -37.9065 -183.641 74.5312 -245.264 247.246 GPRESSURE: 134000 -7.70461 54.7535 -40.9329 -108.847 50.0484 -147.963 68.574 -202.165 249.546 PRESSAVG: 134000 -10.4852 2.08241 -121.509 -42.3908 -42.5927 -4.70615 -57.756 -146.984 75.2104 GPRESSAVG: 134000 -17.2904 -4.78443 -129.276 -42.7538 -38.2889 -0.928977 -54.6603 -152.912 77.9421 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134000 CPU: 404.529, 0.00304183/step Wall: 404.529, 0.00304183/step, 0.000337981 hours remaining, 207.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134000 688.0433 2014.1623 1967.6074 115.0532 -212148.9892 18927.1246 109.3866 0.0000 31891.3195 -156436.2925 278.5148 -188327.6120 -156350.7219 278.0741 68.2576 97.2965 546666.4144 7.3775 7.4542 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 -55.9305 -8.06884 105.78 14.8313 263.507 -59.4255 134.129 -24.4343 134.473 GPRESSURE: 134040 -18.6487 -16.1435 89.092 -46.8951 267.117 -28.1908 133.968 -2.45293 194.318 PRESSAVG: 134040 -65.0829 -50.3482 42.1695 -61.2596 65.0372 -40.3821 92.0959 -40.6769 99.4948 GPRESSAVG: 134040 -58.7125 -47.069 31.5769 -66.8833 59.1613 -45.7355 94.066 -33.4408 98.9557 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134040 CPU: 404.788, 0.00647318/step Wall: 404.788, 0.00647318/step, 0.000647318 hours remaining, 207.410156 MB of memory in use. ENERGY: 134040 718.0834 2001.7674 1946.2518 114.2734 -212509.2642 19212.3293 112.1825 0.0000 32038.6230 -156365.7533 279.8013 -188404.3764 -156277.8249 278.2984 114.0166 147.5955 547268.5862 33.1497 33.1348 PRESSURE: 134080 -168.37 130.571 50.1811 186.922 40.4469 -171.197 79.2268 -78.8941 -2.4788 GPRESSURE: 134080 -133.655 102.511 23.9231 169.968 44.0438 -202.929 106.604 -63.9958 50.0991 PRESSAVG: 134080 -17.9244 -9.98607 -79.0107 37.1765 -25.4398 27.0223 -47.8566 96.9027 32.1104 GPRESSAVG: 134080 -20.747 -14.966 -80.623 43.8427 -23.1636 31.0879 -40.742 92.8363 32.7102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134080 CPU: 404.906, 0.00294781/step Wall: 404.906, 0.00294781/step, 0.000262028 hours remaining, 207.410156 MB of memory in use. ENERGY: 134080 715.1159 1943.1968 1976.9723 115.1858 -212038.5440 18954.0747 107.3478 0.0000 31867.0774 -156359.5733 278.3031 -188226.6508 -156273.0358 278.9026 -43.4672 -13.1708 548257.1267 -3.7513 -3.7335 PRESSURE: 134120 -122.144 -12.5106 228.314 97.5449 -111.763 -168.051 231.079 -80.4106 -96.8451 GPRESSURE: 134120 -97.0394 -54.357 261.108 99.5861 -85.248 -135.018 171.068 -41.2907 -47.5898 PRESSAVG: 134120 -45.5705 -30.3916 169.047 58.6683 88.8966 -146.55 182.578 -57.1244 4.35714 GPRESSAVG: 134120 -43.8328 -35.1094 173.172 68.6239 89.4924 -150.359 166.045 -55.6521 2.73209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134120 CPU: 405.025, 0.00296248/step Wall: 405.025, 0.00296248/step, 0.000230415 hours remaining, 207.410156 MB of memory in use. ENERGY: 134120 720.4290 2018.5617 1963.7509 115.5837 -211749.4295 18792.8437 114.4883 0.0000 31700.7856 -156322.9866 276.8508 -188023.7721 -156237.2126 278.7249 -110.2508 -76.6257 548701.3394 15.8944 16.1306 PRESSURE: 134160 -270.036 -72.8746 157.294 -5.91972 315.96 -54.0338 150.113 6.91541 -70.878 GPRESSURE: 134160 -233.521 -63.1732 137.455 -32.9155 352.005 -71.0597 96.5985 65.9705 -44.1839 PRESSAVG: 134160 -106.963 -57.5242 123.167 39.9688 27.1451 -135.749 121.623 -56.0827 -3.57126 GPRESSAVG: 134160 -108.289 -54.5035 121.155 33.1155 27.7738 -133.066 133.099 -55.189 -2.97511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134160 CPU: 405.142, 0.00294226/step Wall: 405.142, 0.00294226/step, 0.000196151 hours remaining, 207.410156 MB of memory in use. ENERGY: 134160 688.7649 1943.6931 1972.7747 122.8582 -211752.2693 18799.9259 115.5378 0.0000 31870.7611 -156237.9535 278.3353 -188108.7146 -156144.9524 278.2498 -8.3179 24.7667 548437.9112 -27.7965 -27.8301 PRESSURE: 134200 69.14 -26.9698 55.8834 -17.7781 -208.663 -130.419 4.32904 -130.81 10.3441 GPRESSURE: 134200 109.708 0.499948 99.0325 -28.1227 -174.342 -111.457 7.29373 -70.1916 33.2561 PRESSAVG: 134200 -85.1068 -48.2578 -39.4225 -18.8179 33.684 -115.42 -71.3465 -84.2675 50.5557 GPRESSAVG: 134200 -85.7874 -47.2918 -36.844 -23.7355 35.6703 -113.293 -76.6666 -84.2159 47.6509 TIMING: 134200 CPU: 405.261, 0.00295986/step Wall: 405.261, 0.00295986/step, 0.000164437 hours remaining, 207.410156 MB of memory in use. ENERGY: 134200 681.1129 2001.8431 1965.8481 116.0228 -212071.5310 18803.9419 117.3791 0.0000 32094.5499 -156290.8330 280.2897 -188385.3829 -156193.5711 278.8987 -43.0595 -10.4591 548243.2458 -0.2890 -0.8221 PRESSURE: 134240 81.694 -51.5 145.113 -54.3443 -27.3913 100.998 155.965 81.8861 175.364 GPRESSURE: 134240 134.166 50.1875 176.299 -110.905 19.325 50.4381 215.777 13.8056 176.675 PRESSAVG: 134240 -50.3436 -77.6025 266.115 -70.7552 -56.853 -30.0512 246.532 -51.0396 56.6703 GPRESSAVG: 134240 -50.4633 -75.3651 260.351 -63.3513 -60.7093 -32.6669 246.544 -49.2773 61.9945 TIMING: 134240 CPU: 405.379, 0.00295143/step Wall: 405.379, 0.00295143/step, 0.000131175 hours remaining, 207.410156 MB of memory in use. ENERGY: 134240 704.6707 1996.4021 1972.6470 100.0786 -212315.4147 19150.6870 99.0480 0.0000 31998.4004 -156293.4809 279.4500 -188291.8812 -156198.4679 278.7722 76.5554 110.0555 548436.3275 -16.8421 -16.3927 PRESSURE: 134280 236.131 -1.05241 -81.4056 44.2639 125.535 -231.503 -118.906 -278.767 54.0971 GPRESSURE: 134280 299.988 10.1398 -24.3851 26.2357 127.045 -218.206 -85.975 -298.368 88.284 PRESSAVG: 134280 59.2914 -34.8265 20.0611 -13.6161 -35.0695 -43.8045 11.001 -83.7259 13.7764 GPRESSAVG: 134280 62.1196 -39.0196 38.3753 -18.5689 -29.4947 -47.8975 1.26518 -80.4359 5.15023 TIMING: 134280 CPU: 405.497, 0.00296428/step Wall: 405.497, 0.00296428/step, 9.88092e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 134280 702.1957 1980.7336 1971.7271 104.7693 -212151.4420 19251.9061 106.0988 0.0000 31800.7671 -156233.2445 277.7240 -188034.0116 -156137.9295 278.5492 138.5877 171.7724 548124.8002 12.6661 12.5917 PRESSURE: 134320 -281.26 -144.278 124.933 -123.171 -229.792 257.936 13.6311 173.778 -110.334 GPRESSURE: 134320 -268.748 -137.232 139.661 -121.066 -150.975 276.525 -20.9302 132.83 -92.3852 PRESSAVG: 134320 6.91548 -133.287 67.213 -97.6319 39.5687 45.075 -3.08003 -26.8489 -7.7677 GPRESSAVG: 134320 -0.128062 -128.484 49.024 -89.4815 43.5799 55.3989 10.1299 -41.5574 -4.91634 TIMING: 134320 CPU: 405.615, 0.00293085/step Wall: 405.615, 0.00293085/step, 6.513e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 134320 665.6582 1976.1319 1954.8792 116.7185 -211484.7009 18518.4930 106.0149 0.0000 31972.3955 -156174.4095 279.2229 -188146.8050 -156079.3119 278.4364 -207.1289 -170.7029 549461.3034 12.9055 12.8452 PRESSURE: 134360 -138.19 -44.0151 59.9208 -33.1445 -117.76 84.7356 -53.5785 2.60965 35.9525 GPRESSURE: 134360 -83.9131 -61.7769 111.414 9.49975 -78.0942 71.3941 -95.0618 -20.6177 53.0701 PRESSAVG: 134360 0.728012 -80.0237 67.1957 -63.7695 -63.1116 111.582 -40.7775 36.2188 35.283 GPRESSAVG: 134360 7.38601 -89.3381 77.9287 -66.9312 -71.0223 104.451 -48.2278 46.3859 37.7189 TIMING: 134360 CPU: 405.732, 0.00292903/step Wall: 405.732, 0.00292903/step, 3.25448e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 134360 686.4549 1953.9151 1977.2652 121.1475 -211572.6842 18736.4161 112.0740 0.0000 31772.4768 -156212.9347 277.4769 -187985.4115 -156115.0340 278.8455 -73.3324 -36.3124 549331.0978 -9.0335 -8.6391 PRESSURE: 134400 -234.547 84.5988 210.707 70.5725 -138.553 160.82 97.9474 48.8427 155.95 GPRESSURE: 134400 -213.997 143.802 233.788 130.931 -118.299 187.849 59.4383 -4.28224 218.201 PRESSAVG: 134400 -37.0992 13.7137 206.633 15.6644 40.213 52.9738 80.5284 -35.2036 -11.359 GPRESSAVG: 134400 -39.0989 10.3718 200.538 13.445 46.2254 55.8367 96.0282 -46.612 -14.7811 TIMING: 134400 CPU: 405.849, 0.00293439/step Wall: 405.849, 0.00293439/step, 0 hours remaining, 207.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134400 669.3349 1979.7822 1976.1363 108.0906 -211844.4039 18847.9899 113.2490 0.0000 31987.4272 -156162.3938 279.3542 -188149.8210 -156071.3411 277.5460 -72.3832 -38.0319 548952.5546 -2.7484 -2.5516 TCL: Setting parameter langevintemp to 283 TCL: Setting parameter langevinpistontemp to 283 TCL: Running for 600 steps PRESSURE: 134400 -238.813 80.2137 211.431 66.188 -136.876 160.931 98.6709 48.9531 159.792 GPRESSURE: 134400 -214.071 143.534 233.809 130.663 -118.706 188.022 59.4589 -4.10996 218.794 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 669.3349 1979.7822 1976.1363 108.0906 -211844.4045 18847.9899 113.2490 0.0000 31986.4758 -156163.3458 279.3458 -188149.8217 -156072.1543 279.3458 -71.9656 -37.9942 548952.5546 -71.9656 -37.9942 PRESSURE: 134440 114.491 19.7324 148.925 -38.0308 -108.087 44.8615 78.7174 -74.3577 -38.0773 GPRESSURE: 134440 136.631 4.04684 189.804 -36.1291 -61.6905 108.2 35.7383 10.2744 -9.88796 PRESSAVG: 134440 78.9945 -24.4597 157.07 -65.1929 -126.088 15.9701 77.7959 -105.123 48.173 GPRESSAVG: 134440 76.126 -9.6402 149.498 -71.8952 -128.389 16.2859 80.0922 -91.4076 51.9652 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134440 CPU: 405.973, 0.00291859/step Wall: 405.973, 0.0029186/step, 0.000454004 hours remaining, 207.410156 MB of memory in use. ENERGY: 134440 705.7492 1998.0044 1952.3200 107.6741 -212150.4630 19161.7347 110.3604 0.0000 32067.9129 -156046.7072 280.0571 -188114.6201 -155958.7457 279.1614 -10.5576 21.6842 548599.3946 0.3597 -0.0993 PRESSURE: 134480 289.306 52.2515 43.3849 8.73373 96.1909 40.9681 -31.9247 -70.6426 126.856 GPRESSURE: 134480 343.883 118.563 8.63371 -71.714 125.916 20.9688 -28.0211 29.392 156.515 PRESSAVG: 134480 -22.6272 33.0512 108.757 -19.8324 -25.8313 105.745 31.866 -4.1012 15.8298 GPRESSAVG: 134480 -17.1491 34.5472 120.591 -14.4451 -25.8276 103.256 19.7693 1.28051 11.6622 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134480 CPU: 406.09, 0.00293711/step Wall: 406.09, 0.00293711/step, 0.000424249 hours remaining, 207.410156 MB of memory in use. ENERGY: 134480 691.1106 1982.5547 1973.1701 108.7527 -212226.2000 19226.5194 113.8231 0.0000 32097.0995 -156033.1699 280.3120 -188130.2694 -155942.7460 279.4032 170.7842 208.7714 547423.4534 -10.8762 -10.4382 PRESSURE: 134520 125.218 -16.0677 95.1829 -81.5969 -293.336 81.7112 139.981 29.1988 -157.437 GPRESSURE: 134520 94.7066 -57.0829 -10.2443 -159.335 -197.766 52.0061 161.113 48.1589 -122.909 PRESSAVG: 134520 141.697 -9.33493 77.7102 -59.5873 -142.519 55.6178 46.8283 -27.1015 -40.0588 GPRESSAVG: 134520 144.783 -15.4222 81.9009 -62.7829 -144.824 57.7778 43.5177 -39.0348 -40.4681 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134520 CPU: 406.208, 0.00295373/step Wall: 406.208, 0.00295373/step, 0.000393831 hours remaining, 207.410156 MB of memory in use. ENERGY: 134520 713.1316 2009.0175 1990.6578 106.9452 -211523.8253 18685.0719 113.5261 0.0000 31895.1876 -156010.2876 278.5486 -187905.4752 -155923.0041 279.2166 -108.5180 -75.3226 548034.7282 -13.6269 -13.5032 PRESSURE: 134560 -296.39 40.041 -173.403 -13.2054 56.7773 -56.9246 -82.5823 -12.6765 165.477 GPRESSURE: 134560 -233.034 48.7272 -135.918 -42.7406 99.8553 -46.6639 -4.08792 15.5841 156.692 PRESSAVG: 134560 19.5598 15.961 1.32202 -50.3936 39.4934 18.5306 75.1825 23.3387 -22.3554 GPRESSAVG: 134560 13.5364 18.8961 -2.53126 -53.8506 40.6573 16.8653 81.3986 32.2351 -18.334 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134560 CPU: 406.326, 0.00293598/step Wall: 406.326, 0.00293598/step, 0.000358842 hours remaining, 207.410156 MB of memory in use. ENERGY: 134560 720.1217 2020.2856 1965.5788 100.1071 -211946.9060 19012.7016 114.2920 0.0000 32068.5487 -155945.2707 280.0626 -188013.8194 -155857.2235 279.6721 -24.7118 7.8376 547760.0578 12.2326 11.9532 PRESSURE: 134600 -95.6223 -58.6243 -78.8347 -58.1481 -43.6702 -87.6536 -38.5811 -13.6622 -9.71146 GPRESSURE: 134600 -35.8446 -31.4212 -123.593 -98.5988 21.0882 -100.098 -11.5946 50.2393 -38.2087 PRESSAVG: 134600 -21.9912 32.8681 -19.4056 9.77896 121.721 -84.942 49.3859 -27.3323 -127.11 GPRESSAVG: 134600 -23.9403 26.9817 -17.7967 18.7891 118.185 -76.349 41.0149 -21.8907 -120.98 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134600 CPU: 406.443, 0.00291819/step Wall: 406.443, 0.00291819/step, 0.000324243 hours remaining, 207.410156 MB of memory in use. ENERGY: 134600 685.5579 1996.3986 1958.2485 107.1210 -211527.8140 18641.6911 109.1049 0.0000 32125.8675 -155903.8246 280.5632 -188029.6921 -155819.8978 280.1391 -49.6680 -17.6550 548056.1625 -9.1266 -8.9120 PRESSURE: 134640 -13.9353 17.7588 -1.71379 93.9886 -219.011 -96.9545 105.201 -6.16908 -369.275 GPRESSURE: 134640 5.87567 32.1251 -37.8937 17.351 -170.749 -125.584 86.0366 -14.1276 -316.483 PRESSAVG: 134640 -1.25399 -9.94851 -110.174 17.7163 -46.1661 -96.0189 -28.0003 -20.2568 -47.6439 GPRESSAVG: 134640 1.89227 2.14609 -109.833 4.11469 -45.4804 -106.349 -30.0362 -34.0884 -51.0644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134640 CPU: 406.56, 0.00292585/step Wall: 406.56, 0.00292585/step, 0.000292585 hours remaining, 207.410156 MB of memory in use. ENERGY: 134640 720.9268 2001.6172 1974.1939 101.9221 -211377.9058 18506.1059 106.9480 0.0000 32063.4666 -155902.7254 280.0182 -187966.1919 -155806.4070 279.9697 -200.7404 -160.4523 548574.3489 -31.6880 -31.5509 PRESSURE: 134680 340.392 -99.879 -58.6376 8.23859 139.214 -219.022 5.04974 -111.173 192.423 GPRESSURE: 134680 362.65 -23.4133 -42.3274 -24.7236 199.426 -213.214 68.3022 -162.194 200.438 PRESSAVG: 134680 97.0074 -76.4013 -63.5809 22.4343 -77.5739 -157.339 34.0288 -53.989 58.3268 GPRESSAVG: 134680 96.8416 -88.558 -68.8897 29.0496 -73.2957 -148.603 39.505 -45.0637 53.9325 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134680 CPU: 406.678, 0.00295797/step Wall: 406.678, 0.00295797/step, 0.00026293 hours remaining, 207.410156 MB of memory in use. ENERGY: 134680 702.6387 2026.9883 1970.4963 107.4691 -211958.4828 19019.6677 102.1015 0.0000 32223.6753 -155805.4459 281.4174 -188029.1212 -155712.3914 279.8973 224.0093 254.1711 547090.5059 25.9201 25.8261 PRESSURE: 134720 21.3137 -36.6187 -28.0465 17.2684 -176.977 46.4437 -6.48258 8.48595 -101.632 GPRESSURE: 134720 23.8868 16.0817 -21.4115 -19.3381 -109.619 66.0381 40.5323 -55.5599 -75.7478 PRESSAVG: 134720 98.1951 -34.3998 -39.2741 49.7223 -31.1222 -128.432 0.419805 -93.0421 -46.6677 GPRESSAVG: 134720 92.1533 -36.5266 -25.3488 48.0793 -31.9852 -133.456 0.489305 -100.805 -39.7609 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134720 CPU: 406.797, 0.00298092/step Wall: 406.797, 0.00298092/step, 0.00023185 hours remaining, 207.410156 MB of memory in use. ENERGY: 134720 732.5457 1999.4271 1981.0590 111.1479 -211235.2266 18592.6056 106.9804 0.0000 31943.8987 -155767.5623 278.9740 -187711.4610 -155672.6860 280.1450 -85.7651 -53.8266 548469.9513 6.8017 6.8024 PRESSURE: 134760 -132.403 15.2381 16.2962 43.2111 -61.1598 71.0554 32.0143 -0.978784 81.466 GPRESSURE: 134760 -80.6433 -58.7521 -69.3028 61.943 -71.121 34.4415 70.5089 -103.044 127.698 PRESSAVG: 134760 34.8654 -52.9482 -42.6589 -5.45827 -12.2593 57.3113 -37.7829 -14.5339 44.1865 GPRESSAVG: 134760 37.5399 -45.3577 -52.8156 -13.6116 -14.0877 52.3076 -29.698 -10.1764 43.9246 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134760 CPU: 406.916, 0.00297134/step Wall: 406.916, 0.00297134/step, 0.00019809 hours remaining, 207.410156 MB of memory in use. ENERGY: 134760 711.7226 2040.9771 1992.1075 118.8228 -211544.7791 18726.4337 110.5312 0.0000 32097.1015 -155747.0827 280.3120 -187844.1842 -155663.4847 279.5619 -37.3655 -8.0223 548585.0401 22.2642 22.4590 PRESSURE: 134800 -37.3269 110.343 85.2902 68.086 130.345 21.7884 78.7888 -71.7103 55.2832 GPRESSURE: 134800 -6.42011 108.81 82.5256 104.33 132.203 84.5795 66.0831 -185.711 135.558 PRESSAVG: 134800 26.0852 -10.9189 -31.3415 -27.5749 -164.174 11.5553 -16.4615 -65.8864 199.875 GPRESSAVG: 134800 27.7366 -18.8776 -22.3022 -13.5721 -163.99 17.4209 -23.8964 -56.4094 197.398 TIMING: 134800 CPU: 407.036, 0.00299873/step Wall: 407.036, 0.00299873/step, 0.000166596 hours remaining, 207.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134800 698.7620 2053.6534 1959.9314 114.6809 -211692.1602 18853.4076 110.3534 0.0000 32199.6016 -155701.7697 281.2071 -187901.3714 -155608.0980 280.7396 49.4339 87.1136 548424.7583 20.5953 20.3814 PRESSURE: 134840 159.323 79.7242 -37.5326 15.2052 -233.556 -132.596 45.0439 -153.164 89.9957 GPRESSURE: 134840 212.559 121.675 -19.5163 51.1958 -211.883 -120.913 -16.8182 -197.264 104.125 PRESSAVG: 134840 -52.8676 66.3079 -108.208 12.7151 74.235 -63.4142 -77.2888 -136.393 -17.7259 GPRESSAVG: 134840 -57.6841 64.5093 -116.248 6.01323 72.8544 -51.3361 -76.7526 -157.409 -10.1046 TIMING: 134840 CPU: 407.155, 0.00297536/step Wall: 407.155, 0.00297536/step, 0.000132238 hours remaining, 207.410156 MB of memory in use. ENERGY: 134840 726.3487 2000.7615 1959.7767 115.2064 -211509.8847 18751.4974 115.4110 0.0000 32087.1255 -155753.7574 280.2248 -187840.8829 -155663.6207 280.4045 5.2543 34.9334 548714.2093 1.2138 1.6885 PRESSURE: 134880 -78.7044 59.4763 -77.1499 28.5465 -162.903 -12.255 -48.9418 23.0194 -10.9155 GPRESSURE: 134880 -87.5783 66.707 -82.8021 -9.01941 -135.921 -2.85118 -74.5577 14.7378 69.674 PRESSAVG: 134880 2.33346 -2.01359 -132.128 -49.2383 26.2353 -148.76 -57.2211 -136.032 -4.51736 GPRESSAVG: 134880 8.07934 2.50702 -133.716 -41.6019 30.1892 -154.133 -59.0518 -131.055 -14.2427 TIMING: 134880 CPU: 407.274, 0.00298249/step Wall: 407.274, 0.00298249/step, 9.94163e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 134880 699.9874 2025.5265 1964.2903 108.4320 -211632.6382 18833.7665 116.9877 0.0000 32133.6824 -155749.9655 280.6314 -187883.6479 -155659.5747 280.4445 -84.1742 -51.2752 548683.9464 8.0171 8.0086 PRESSURE: 134920 -319.867 -6.40873 -32.6684 5.38978 -225.715 32.4705 -79.4605 100.066 -374.917 GPRESSURE: 134920 -279.332 -69.5835 -55.4709 79.9204 -184.402 44.308 -84.3703 64.1103 -355.58 PRESSAVG: 134920 -124.971 -2.34309 28.8396 -11.9193 -10.8071 -68.4734 14.3196 -16.6883 93.8018 GPRESSAVG: 134920 -122.905 -11.7298 27.7384 -4.99528 -9.07157 -69.1614 10.597 -17.2252 91.1411 TIMING: 134920 CPU: 407.393, 0.0029774/step Wall: 407.393, 0.0029774/step, 6.61644e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 134920 715.5485 1988.6749 1998.3763 115.3935 -211220.2863 18427.8596 123.0121 0.0000 32084.4187 -155767.0026 280.2012 -187851.4213 -155677.2373 279.6124 -306.8331 -273.1048 549562.2700 -13.9920 -13.6119 PRESSURE: 134960 -25.4571 39.08 137.561 82.1412 35.7646 -149.44 123.994 -90.7217 17.8422 GPRESSURE: 134960 -2.74458 -24.7732 169.242 11.0281 78.1979 -70.3701 166.759 -152.582 57.8221 PRESSAVG: 134960 -73.0783 -9.8739 -13.8905 18.3347 37.2449 -115.625 -47.6095 -31.6568 -99.9101 GPRESSAVG: 134960 -73.3856 -1.29592 -16.2298 3.80002 35.0395 -121.879 -40.8519 -26.3681 -96.5815 TIMING: 134960 CPU: 407.511, 0.00294021/step Wall: 407.511, 0.00294021/step, 3.2669e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 134960 704.1313 2010.5310 1966.1594 115.2434 -211851.1936 18970.3988 122.3638 0.0000 32170.2463 -155792.1196 280.9508 -187962.3660 -155701.0381 280.9591 9.3833 44.4252 548316.0843 -45.2478 -44.9759 PRESSURE: 135000 81.9356 90.8307 -10.5763 110.897 -161.734 166.497 40.662 231.605 -67.2323 GPRESSURE: 135000 106.39 160.428 -58.8436 18.6846 -88.1386 96.9075 146.645 183.171 -67.2262 PRESSAVG: 135000 127.52 -12.8028 -14.8789 24.7234 63.7402 44.4688 5.83058 95.5461 -49.6938 GPRESSAVG: 135000 123.733 -2.15008 -5.44748 22.7404 71.1527 40.2796 0.343979 95.3212 -51.9198 TIMING: 135000 CPU: 407.627, 0.00290705/step Wall: 407.627, 0.00290705/step, 0 hours remaining, 207.410156 MB of memory in use. ENERGY: 135000 692.5716 1981.8625 1960.9850 108.1182 -211561.2327 18867.7951 116.7622 0.0000 32017.5470 -155815.5910 279.6172 -187833.1380 -155722.9011 280.5926 -49.0101 -16.3250 548331.0040 47.1887 47.6553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 284 TCL: Setting parameter langevinpistontemp to 284 TCL: Running for 600 steps PRESSURE: 135000 77.2176 91.2475 -8.77639 111.314 -163.266 167.727 42.4616 232.836 -68.0587 GPRESSURE: 135000 106.53 160.556 -58.9121 18.8122 -88.3735 96.8601 146.576 183.124 -67.2498 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 135000 692.5716 1981.8625 1960.9850 108.1182 -211561.2326 18867.7951 116.7622 0.0000 32016.5859 -155816.5521 279.6088 -187833.1380 -155725.9535 279.6088 -51.3689 -16.3644 548331.0040 -51.3689 -16.3644 PRESSURE: 135040 -148.374 -91.6417 -2.15089 -97.7282 -242.946 103.851 0.297898 162.374 -477.519 GPRESSURE: 135040 -123.607 -68.0607 -31.1254 -155.758 -267.405 112.874 -16.3974 275.244 -382.027 PRESSAVG: 135040 122.231 43.3791 -3.58362 44.2423 -129.364 37.3546 34.9124 86.1448 -79.6949 GPRESSAVG: 135040 120.839 29.2134 -16.0205 41.0802 -135.252 46.7322 36.8056 87.7788 -74.808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135040 CPU: 407.786, 0.00294299/step Wall: 407.786, 0.00294299/step, 0.000457799 hours remaining, 207.410156 MB of memory in use. ENERGY: 135040 738.6660 2022.3079 1965.3434 114.8475 -211502.0320 18565.9341 106.7979 0.0000 32140.4446 -155847.6905 280.6905 -187988.1352 -155758.5100 281.2086 -289.6132 -257.6797 548360.2210 -28.9426 -29.7401 PRESSURE: 135080 -34.9063 -34.4742 -193.653 6.95096 4.5035 20.8531 -211.595 84.3721 -97.1642 GPRESSURE: 135080 28.9872 -28.4461 -195.536 22.238 -25.5824 42.4285 -207.234 64.3727 -31.6381 PRESSAVG: 135080 49.2119 29.9909 -1.41125 49.954 23.7306 67.453 -21.933 141.595 -55.5738 GPRESSAVG: 135080 51.021 33.5818 7.26698 57.543 29.8186 63.4182 -19.5225 133.083 -62.9326 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135080 CPU: 407.902, 0.0029055/step Wall: 407.902, 0.0029055/step, 0.000419684 hours remaining, 207.410156 MB of memory in use. ENERGY: 135080 735.0866 1964.6616 1984.8364 116.9294 -211612.5367 18858.4329 107.8458 0.0000 31988.4460 -155856.2980 279.3631 -187844.7440 -155763.8010 280.7282 -42.5223 -9.4111 547634.7534 5.7895 5.9690 PRESSURE: 135120 -191.239 -18.4781 -50.2981 31.2637 69.4646 -100.633 -47.345 -6.09001 -139.9 GPRESSURE: 135120 -174.744 -26.5546 -73.4526 -33.1709 65.6093 -139.907 33.6619 -18.2277 -62.1716 PRESSAVG: 135120 -10.4391 -61.6088 -39.7198 -13.0035 75.1076 -96.9677 -49.4471 -26.8697 -125.109 GPRESSAVG: 135120 -11.6153 -59.3881 -47.1107 -9.592 73.8072 -88.1997 -46.5114 -26.109 -122.722 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135120 CPU: 408.018, 0.00290788/step Wall: 408.018, 0.00290788/step, 0.000387718 hours remaining, 207.410156 MB of memory in use. ENERGY: 135120 703.5541 1979.3919 1974.1366 112.7542 -211426.4290 18750.6813 104.7851 0.0000 31989.4124 -155811.7134 279.3715 -187801.1258 -155716.8580 279.8575 -87.2248 -57.1020 547417.3342 -20.1468 -20.1766 PRESSURE: 135160 44.5088 69.2515 108.059 31.4587 -375.569 -216.615 111.021 -218.144 -220.4 GPRESSURE: 135160 80.3051 0.062561 26.5339 35.9389 -336.704 -249.733 234.698 -167.044 -189.3 PRESSAVG: 135160 62.9233 21.5298 6.26643 35.1129 -81.5887 -174.949 3.06203 -115.7 29.6102 GPRESSAVG: 135160 63.5751 21.2696 6.94891 30.0036 -82.4729 -187.724 4.01398 -102.335 29.9181 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135160 CPU: 408.136, 0.00293916/step Wall: 408.136, 0.00293916/step, 0.000359231 hours remaining, 207.410156 MB of memory in use. ENERGY: 135160 686.9098 2001.5860 1985.6795 112.6577 -211219.6771 18621.1473 98.5422 0.0000 31936.8843 -155776.2702 278.9128 -187713.1546 -155689.4448 279.9576 -183.8203 -148.5663 547676.9592 3.6483 3.6735 PRESSURE: 135200 -66.0937 -76.4478 -2.30066 -178.824 -259.398 -19.1233 -22.4649 -83.2674 -69.7472 GPRESSURE: 135200 -68.1747 -84.1771 -3.32755 -107.834 -173.619 -30.312 -42.0471 -116.18 -54.0406 PRESSAVG: 135200 36.6265 -44.7629 49.2194 -119.12 -20.1226 132.549 31.1234 98.5766 40.2906 GPRESSAVG: 135200 35.0215 -55.415 57.3471 -114.405 -25.6016 147.608 29.9648 91.9951 46.9757 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135200 CPU: 408.254, 0.00294129/step Wall: 408.254, 0.00294129/step, 0.00032681 hours remaining, 207.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 135200 690.8417 2031.7189 1973.8097 110.4135 -211268.8320 18567.8647 108.0119 0.0000 31979.0185 -155807.1531 279.2807 -187786.1716 -155715.6935 280.8511 -131.7464 -98.6115 547586.5074 18.9315 18.7985 PRESSURE: 135240 -338.67 59.6947 -17.3851 3.39068 -405.092 -38.2495 -34.7741 -133.318 -149.977 GPRESSURE: 135240 -338.197 101.994 41.2429 -40.9407 -429.269 -111.545 -115.16 -142.349 -28.5926 PRESSAVG: 135240 -62.8165 58.0527 124.464 -29.9943 -77.7385 5.46483 98.2943 -82.5815 52.992 GPRESSAVG: 135240 -56.0598 64.8902 122.332 -32.3602 -78.2565 10.1805 89.8383 -79.9087 47.0051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135240 CPU: 408.371, 0.00293853/step Wall: 408.371, 0.00293853/step, 0.000293853 hours remaining, 207.410156 MB of memory in use. ENERGY: 135240 691.3351 2026.6091 1992.9198 105.6237 -211218.8298 18396.5386 109.3006 0.0000 32113.7465 -155782.7564 280.4573 -187896.5030 -155684.0939 280.2254 -297.9130 -265.3529 548103.5183 -29.1876 -29.1038 PRESSURE: 135280 342.982 -12.1137 -17.8605 -23.9242 -150.701 -112.052 -119.119 -98.7532 -221.451 GPRESSURE: 135280 373.902 -2.8899 -78.9984 1.38785 -115.228 -99.8914 -105.293 -62.6099 -175.819 PRESSAVG: 135280 17.7183 -7.90998 -73.3196 -33.0738 -32.4952 -48.6738 -121.774 -91.8083 15.5694 GPRESSAVG: 135280 11.4126 -16.5889 -80.8388 -27.6601 -30.9201 -53.6346 -112.118 -100.136 20.6952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135280 CPU: 408.489, 0.00294458/step Wall: 408.489, 0.00294458/step, 0.000261741 hours remaining, 207.410156 MB of memory in use. ENERGY: 135280 672.0233 1997.0248 1963.8070 103.1800 -211499.0843 18712.6397 107.4993 0.0000 32251.1923 -155691.7179 281.6577 -187942.9102 -155597.2171 281.7789 -9.7233 27.6180 547768.8316 0.2641 0.3959 PRESSURE: 135320 -187.674 -200.084 149.815 -131.451 111.981 -153.993 44.0974 -52.181 10.6485 GPRESSURE: 135320 -148.135 -145.692 198.712 -139.548 148.691 -57.0546 73.0954 -66.8566 40.689 PRESSAVG: 135320 -11.4529 -48.6902 31.9527 -28.5421 39.4656 -20.1071 -79.372 61.7275 -84.448 GPRESSAVG: 135320 -14.1938 -42.4271 41.4973 -26.794 41.4301 -27.6686 -86.0173 66.9203 -84.1836 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135320 CPU: 408.605, 0.0029092/step Wall: 408.605, 0.0029092/step, 0.000226271 hours remaining, 207.410156 MB of memory in use. ENERGY: 135320 702.8625 1972.4272 1961.3397 115.6663 -211466.4929 18877.0541 118.1415 0.0000 32128.7884 -155590.2132 280.5887 -187719.0016 -155497.1056 280.9830 -21.6815 13.7485 547724.6851 -18.8117 -18.9824 PRESSURE: 135360 68.7948 -81.3348 -41.8936 27.7502 -201.756 -96.4449 -45.1811 -41.0738 -8.44859 GPRESSURE: 135360 128.806 -47.8749 3.69077 36.2632 -228.902 -14.5648 5.19422 -49.2384 69.989 PRESSAVG: 135360 78.4316 -110.224 26.3653 -17.9681 62.1347 -101.753 -32.5586 -12.7151 -83.5559 GPRESSAVG: 135360 80.7308 -115.637 20.1062 -26.5557 60.248 -99.6076 -22.8138 -14.5937 -83.6367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135360 CPU: 408.723, 0.00294977/step Wall: 408.723, 0.00294977/step, 0.000196651 hours remaining, 207.410156 MB of memory in use. ENERGY: 135360 706.5283 1978.4860 1989.0655 116.1322 -211624.2048 18960.5441 111.8542 0.0000 32188.7400 -155572.8545 281.1123 -187761.5945 -155477.6940 280.6008 -47.1367 -10.0356 548223.5929 19.0035 19.1140 PRESSURE: 135400 -181.241 12.3741 -129.043 98.292 -93.1103 -137.133 -19.2658 -124.346 -181.186 GPRESSURE: 135400 -135.012 -6.69991 -127.323 127.467 -81.1292 -88.1468 -58.7411 -208.171 -145.12 PRESSAVG: 135400 34.7396 -125.381 -177.076 -23.075 1.28111 -175.266 -121.857 -141.833 -114.6 GPRESSAVG: 135400 36.7691 -123.298 -169.886 -16.6425 2.72905 -171.556 -127.331 -145.856 -118.372 TIMING: 135400 CPU: 408.84, 0.00291042/step Wall: 408.84, 0.00291042/step, 0.00016169 hours remaining, 207.410156 MB of memory in use. ENERGY: 135400 705.9124 1993.3024 2000.9095 114.0444 -210778.2197 18404.2931 111.4540 0.0000 31934.1709 -155514.1329 278.8891 -187448.3038 -155425.1900 280.7632 -151.8457 -120.4205 548869.0895 -26.1932 -26.2914 PRESSURE: 135440 -375.454 53.4674 -167.662 95.7798 91.8756 102.85 -41.1404 144.277 153.815 GPRESSURE: 135440 -273.229 78.3883 -147.505 152.306 125.563 4.76311 10.4782 184.232 117.647 PRESSAVG: 135440 -131.714 32.9903 -151.287 92.1693 68.3752 28.11 -17.754 46.8623 79.8728 GPRESSAVG: 135440 -128.809 45.0719 -151.376 91.9481 63.9906 21.6381 -19.6296 60.1182 81.2729 TIMING: 135440 CPU: 408.957, 0.00294249/step Wall: 408.957, 0.00294249/step, 0.000130777 hours remaining, 207.410156 MB of memory in use. ENERGY: 135440 687.3852 2017.6340 1967.1840 120.8553 -211138.9964 18528.4502 114.4403 0.0000 32268.8535 -155434.1940 281.8119 -187703.0475 -155352.1414 281.2463 -43.2545 -10.0063 548254.8899 5.5113 5.4847 PRESSURE: 135480 -24.3946 85.7231 -149.584 114.34 -1.37057 36.2026 -40.8979 88.3307 143.218 GPRESSURE: 135480 14.9258 61.1409 -136.355 133.918 33.5245 -40.7492 -47.2523 94.1355 177.473 PRESSAVG: 135480 -70.8069 32.369 -119.32 65.6859 26.7528 -3.75261 1.7822 45.7779 84.9547 GPRESSAVG: 135480 -75.8209 21.7358 -121.119 61.8204 34.4269 3.44093 9.09326 41.9662 82.3752 TIMING: 135480 CPU: 409.075, 0.00293336/step Wall: 409.075, 0.00293335/step, 9.77785e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 135480 696.6278 2013.3341 1940.4252 114.8592 -210984.9303 18672.1045 120.2077 0.0000 31991.6485 -155435.7233 279.3910 -187427.3718 -155345.1892 281.3662 39.1508 75.3077 549179.5862 13.6335 13.6604 PRESSURE: 135520 -47.6437 172.839 -68.3786 128.237 -84.8783 61.6244 21.1168 130.069 -278.489 GPRESSURE: 135520 -23.4788 109.614 5.72638 198.177 -38.5745 19.727 -67.1838 94.7457 -243.835 PRESSAVG: 135520 -77.1015 110.173 -154.086 103.871 1.01177 81.1275 -55.4604 123.525 -1.63744 GPRESSAVG: 135520 -77.8098 117.447 -148.213 103.915 -2.17784 76.5087 -65.1063 119.138 2.42594 TIMING: 135520 CPU: 409.192, 0.00292062/step Wall: 409.192, 0.00292062/step, 6.49026e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 135520 726.6253 2006.4009 1971.5138 108.0081 -211061.5380 18671.4676 115.0600 0.0000 32051.9488 -155410.5134 279.9176 -187462.4623 -155319.6180 280.6486 -137.0036 -101.9627 549057.9564 -25.9091 -25.8539 PRESSURE: 135560 -84.7695 41.3347 40.9215 -25.2846 -8.97387 87.3 31.5983 86.9413 38.3667 GPRESSURE: 135560 -88.3154 38.0139 46.6099 -7.78208 43.6051 61.4488 -34.6274 98.5723 88.3265 PRESSAVG: 135560 -12.9434 128.171 -39.8469 66.6719 67.586 -31.4915 5.28148 30.867 51.8412 GPRESSAVG: 135560 -11.4595 128.057 -41.9846 67.7968 64.2627 -33.1091 3.04022 37.6568 53.4594 TIMING: 135560 CPU: 409.309, 0.00292809/step Wall: 409.309, 0.00292809/step, 3.25344e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 135560 749.1873 1981.6926 1967.9616 117.1095 -211281.7010 18783.7235 110.4673 0.0000 32239.2437 -155332.3156 281.5533 -187571.5593 -155240.6375 281.1197 -18.4589 14.5387 549173.6274 35.4946 35.4209 PRESSURE: 135600 -249.172 12.2552 7.78874 -66.899 -70.2416 -117.999 -61.4691 -216.81 -139.601 GPRESSURE: 135600 -185.056 -1.92622 42.0298 -95.8234 -85.0544 -42.3682 -94.4514 -261.383 -83.0691 PRESSAVG: 135600 -134.255 -74.1348 12.41 -150.233 11.0139 37.2794 -45.4281 -25.7903 89.1323 GPRESSAVG: 135600 -131.459 -68.5967 18.7413 -153.973 18.5848 38.0292 -42.9471 -28.6565 80.8244 TIMING: 135600 CPU: 409.426, 0.00293781/step Wall: 409.426, 0.00293781/step, 0 hours remaining, 207.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 135600 691.1263 2014.9344 1958.6331 108.4830 -210721.9845 18316.0483 112.9100 0.0000 32234.5229 -155285.3264 281.5121 -187519.8494 -155199.0882 282.0553 -153.0046 -117.7266 548723.5417 -11.3697 -10.6834 TCL: Setting parameter langevintemp to 285 TCL: Setting parameter langevinpistontemp to 285 TCL: Running for 600 steps PRESSURE: 135600 -241.335 15.5014 3.70845 -63.6526 -66.9661 -120.467 -65.5497 -219.277 -143.163 GPRESSURE: 135600 -185.989 -1.57484 41.8146 -95.4718 -84.7759 -43.271 -94.6668 -262.285 -83.1526 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 691.1263 2014.9344 1958.6331 108.4830 -210721.9846 18316.0483 112.9100 0.0000 32233.5552 -155286.2943 281.5037 -187519.8495 -155198.3202 281.5037 -150.4883 -117.9724 548723.5417 -150.4883 -117.9724 PRESSURE: 135640 -101.331 13.1326 52.3014 -33.3682 108.562 -9.18139 -71.3271 -54.8918 306.074 GPRESSURE: 135640 -128.291 -62.3444 47.8413 -29.4548 117.801 29.2536 -68.4407 10.265 426.128 PRESSAVG: 135640 -18.0777 16.2027 109.248 -45.5844 17.6028 -80.4353 14.4326 -167.475 57.51 GPRESSAVG: 135640 -23.6414 -3.06463 90.4026 -32.0007 13.6328 -79.0847 19.3021 -174.826 67.9367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135640 CPU: 409.55, 0.00292415/step Wall: 409.55, 0.00292415/step, 0.000454867 hours remaining, 207.410156 MB of memory in use. ENERGY: 135640 712.4712 2022.8886 1964.1922 105.6647 -211251.1369 18869.8528 113.0043 0.0000 32176.1612 -155286.9019 281.0024 -187463.0631 -155207.8987 281.9790 104.4349 138.5462 547488.8863 19.0117 19.3094 PRESSURE: 135680 9.79356 96.4726 20.5831 119.042 114.162 -25.2398 8.49643 33.6646 -365.353 GPRESSURE: 135680 75.8405 76.9429 88.1628 98.8747 139.383 -66.9827 -51.5303 100.096 -352.983 PRESSAVG: 135680 21.6951 -75.5877 75.338 -85.2981 18.4164 -103.447 -11.9149 -98.019 -77.9502 GPRESSAVG: 135680 23.4551 -74.1107 84.0129 -100.132 19.4066 -106.224 -20.2145 -81.3798 -79.5834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135680 CPU: 409.666, 0.0029127/step Wall: 409.666, 0.0029127/step, 0.000420724 hours remaining, 207.410156 MB of memory in use. ENERGY: 135680 719.1945 1959.1913 1953.9143 124.0124 -211144.9625 18814.7439 116.9325 0.0000 32322.8485 -155134.1251 282.2835 -187456.9736 -155041.1373 281.6171 -80.4661 -45.9197 548882.3915 -12.6129 -12.2405 PRESSURE: 135720 -135.515 -79.0881 -131.173 -50.3448 87.734 -172.469 -100.586 -127.621 -66.9698 GPRESSURE: 135720 -86.6788 -79.073 -157.103 -8.49341 123.816 -187.088 -83.4874 -134.01 -52.7028 PRESSAVG: 135720 -122.774 -90.1407 -91.1188 -60.854 232.775 -90.0581 -65.5975 -28.6237 -123.952 GPRESSAVG: 135720 -116.805 -76.0766 -102.374 -56.4476 233.053 -91.4633 -48.5533 -46.0217 -130.117 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135720 CPU: 409.782, 0.00289039/step Wall: 409.782, 0.00289039/step, 0.000385386 hours remaining, 207.410156 MB of memory in use. ENERGY: 135720 695.0214 1936.7284 1975.3677 116.8265 -211042.6513 18682.2631 110.2216 0.0000 32401.3800 -155124.8426 282.9693 -187526.2226 -155027.3548 282.6573 -38.2502 -5.1886 547801.9677 -4.6503 -4.6230 PRESSURE: 135760 -34.0562 -130.306 1.28373 -103.438 83.3369 -74.8519 -24.4926 -54.4593 -120.937 GPRESSURE: 135760 20.7492 -66.0527 -3.04246 -61.993 119.18 -1.18435 -75.9869 -102.663 -117.805 PRESSAVG: 135760 31.4884 -5.65135 -95.1884 29.6428 73.6612 -51.9834 -81.5927 -3.31058 -27.1572 GPRESSAVG: 135760 32.8939 -18.5166 -87.3957 42.7971 72.6311 -51.1649 -86.1825 1.6487 -26.7016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135760 CPU: 409.899, 0.0029239/step Wall: 409.899, 0.0029239/step, 0.000357365 hours remaining, 207.410156 MB of memory in use. ENERGY: 135760 714.4899 2004.1770 1985.0248 109.5577 -211117.6854 18786.1675 107.4635 0.0000 32320.9743 -155089.8306 282.2671 -187410.8049 -155004.9563 282.5299 -23.8853 7.3748 547752.1188 25.9975 26.2745 PRESSURE: 135800 -9.03236 -74.9846 163.57 -138.175 3.30393 143.14 84.1897 107.682 -182.626 GPRESSURE: 135800 -18.0826 -168.185 184.727 -80.5552 71.1682 116.887 143.58 104.532 -131.224 PRESSAVG: 135800 37.6761 -104 70.2014 -114.32 14.501 28.6915 13.0841 23.6803 -177.46 GPRESSAVG: 135800 30.6025 -93.1665 72.8843 -127.768 19.6894 34.8816 7.19858 17.7213 -174.033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135800 CPU: 410.017, 0.00293755/step Wall: 410.017, 0.00293755/step, 0.000326395 hours remaining, 207.410156 MB of memory in use. ENERGY: 135800 702.5789 2020.3828 1968.8641 112.6612 -211256.5491 18828.3989 108.4252 0.0000 32418.8759 -155096.3621 283.1221 -187515.2380 -155005.8995 282.5649 -62.7847 -26.0460 548749.7558 -41.7610 -41.2470 PRESSURE: 135840 132.83 12.2263 -88.5406 -56.6878 35.6045 52.617 -121.415 -41.7532 324.001 GPRESSURE: 135840 218.313 -10.1396 14.0449 -49.7749 69.1265 26.9829 -208.482 -59.2931 294.361 PRESSAVG: 135840 44.9013 48.5425 68.2124 -28.4398 27.6697 4.24238 20.7629 -62.1658 32.0355 GPRESSAVG: 135840 48.7029 39.7286 66.0342 -32.1709 28.0701 3.28121 16.2965 -61.037 28.4937 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135840 CPU: 410.133, 0.00291054/step Wall: 410.133, 0.00291054/step, 0.000291054 hours remaining, 207.410156 MB of memory in use. ENERGY: 135840 707.7178 1994.3110 1979.6981 115.8146 -210974.7922 18837.8967 114.3824 0.0000 32093.8839 -155131.0877 280.2839 -187224.9716 -155044.5719 282.0613 164.1451 193.9336 548577.9260 34.8688 35.0889 PRESSURE: 135880 96.3152 162.177 -211.246 91.8946 -0.353296 89.0271 -199.503 -9.7236 199.46 GPRESSURE: 135880 85.1115 157.507 -350.713 149.475 63.929 16.4216 -176.549 28.9384 241.282 PRESSAVG: 135880 -66.6027 56.9641 -25.4313 -12.5071 1.09578 99.147 -58.2371 -6.92008 9.47008 GPRESSAVG: 135880 -71.7477 59.5546 -25.67 -0.993851 -1.10369 92.2362 -53.2302 -2.8846 15.9397 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135880 CPU: 410.248, 0.00287894/step Wall: 410.248, 0.00287894/step, 0.000255906 hours remaining, 207.410156 MB of memory in use. ENERGY: 135880 717.2291 2034.0213 1969.8219 102.7248 -210885.8080 18730.1206 113.8989 0.0000 32137.3418 -155080.6495 280.6634 -187217.9914 -154989.9827 281.1425 98.4738 130.1076 548501.7608 -18.6789 -18.9706 PRESSURE: 135920 10.5912 174.896 205.224 136.123 204.998 163.533 264.068 151.484 212.41 GPRESSURE: 135920 52.5089 103.855 88.5652 89.7236 297.909 155.091 271.284 152.672 196.039 PRESSAVG: 135920 17.7831 123.457 -40.7714 64.7253 -37.7689 126.743 12.1438 83.2561 114.357 GPRESSAVG: 135920 20.5165 124.281 -42.2919 62.4962 -38.2756 125.421 14.738 93.9955 111.482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135920 CPU: 410.363, 0.0028771/step Wall: 410.363, 0.0028771/step, 0.000223774 hours remaining, 207.410156 MB of memory in use. ENERGY: 135920 676.1123 2008.2357 1959.5074 115.1703 -210890.8665 18667.4830 117.7532 0.0000 32352.3272 -154994.2774 282.5409 -187346.6046 -154896.4622 281.2012 142.6664 182.1523 548723.7397 31.4572 31.2410 PRESSURE: 135960 -9.29643 195.816 128.422 169.555 48.7274 25.8601 171.422 73.3006 40.2928 GPRESSURE: 135960 23.9289 212.485 152.934 192.011 -5.95474 25.5459 234.715 150.366 163.271 PRESSAVG: 135960 5.30863 168.228 95.2594 137.63 -18.8369 -56.5961 147.611 -31.5822 -35.3216 GPRESSAVG: 135960 5.02269 169.988 99.9815 136.396 -26.6856 -55.8486 142.846 -43.326 -25.889 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135960 CPU: 410.48, 0.00291748/step Wall: 410.48, 0.00291748/step, 0.000194498 hours remaining, 207.410156 MB of memory in use. ENERGY: 135960 728.6010 2034.5954 1950.4902 126.0309 -210987.7097 18714.9014 114.2344 0.0000 32363.2187 -154955.6377 282.6360 -187318.8564 -154871.6773 282.6218 26.5746 60.4151 548993.7850 -16.2833 -15.8506 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: 136000 -210.267 119.85 -35.9225 79.7566 45.123 -157.091 -24.4236 -85.5693 -188.2 GPRESSURE: 136000 -187.383 177.215 -123.388 -9.09091 103.187 -248.821 34.5174 -46.9632 -163.161 PRESSAVG: 136000 -124.209 48.9198 -40.832 8.27072 97.74 -60.1857 -13.7182 -18.9794 23.4458 GPRESSAVG: 136000 -121.063 46.6117 -43.5294 7.91284 99.3609 -61.9072 -5.9907 -7.10437 19.4555 TIMING: 136000 CPU: 410.772, 0.00730205/step Wall: 410.772, 0.00730205/step, 0.000405669 hours remaining, 207.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136000 740.5207 2053.1840 1981.2853 110.2371 -211117.2442 18650.3654 100.8865 0.0000 32537.7749 -154942.9904 284.1605 -187480.7653 -154857.1223 283.6760 -117.7815 -82.4522 549585.4793 -1.0078 -0.7489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 PRESSURE: 136040 -24.1628 -76.8711 -31.1669 -125.202 171.274 -97.2157 -38.0424 -42.2747 -59.4784 GPRESSURE: 136040 -24.6358 -69.1666 -42.0989 -132.821 230.082 -85.1211 -60.9378 -11.734 -7.51004 PRESSAVG: 136040 -16.1358 37.0322 -61.3579 -4.17111 -55.2326 -50.2302 -68.2547 9.7113 45.4141 GPRESSAVG: 136040 -16.4725 31.397 -69.9254 -7.2881 -48.2232 -48.082 -65.9348 8.19205 38.8529 TIMING: 136040 CPU: 410.958, 0.00465074/step Wall: 410.958, 0.00465073/step, 0.000206699 hours remaining, 207.410156 MB of memory in use. ENERGY: 136040 709.6861 2030.0736 1970.0114 127.0805 -211433.5620 19035.6413 107.7550 0.0000 32508.4266 -154944.8875 283.9042 -187453.3141 -154846.7159 283.4664 29.2108 65.9786 549309.3845 -8.6514 -8.6143 LDB: ============= START OF LOAD BALANCING ============== 414.727 LDB: ============== END OF LOAD BALANCING =============== 414.727 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 414.728 PRESSURE: 136080 -36.6567 56.6786 5.33775 4.39047 -39.7546 178.434 29.4279 197.761 -84.2625 GPRESSURE: 136080 -33.4521 42.4445 24.9433 37.8872 -43.2658 179.407 -7.42241 232.482 29.4693 PRESSAVG: 136080 -51.7146 41.8903 -31.2665 -12.4115 65.372 94.0285 -24.7459 140.826 -40.0092 GPRESSAVG: 136080 -56.9899 51.3893 -21.5533 -16.187 62.3817 101.433 -24.9368 130.486 -32.5018 TIMING: 136080 CPU: 411.078, 0.00299672/step Wall: 411.078, 0.00299672/step, 9.98907e-05 hours remaining, 210.484375 MB of memory in use. ENERGY: 136080 699.8083 1962.0077 1970.1938 120.3726 -211038.5580 18833.4485 112.7310 0.0000 32412.0493 -154927.9469 283.0625 -187339.9962 -154831.8814 283.2642 -53.5580 -15.7495 549998.2395 -8.7839 -9.0367 PRESSURE: 136120 -108.916 100.831 1.32539 78.3845 -180.664 162.612 -13.4858 129.147 139.678 GPRESSURE: 136120 -72.3381 70.5638 7.63982 137.119 -122.646 161.418 -14.2717 173.596 136.005 PRESSAVG: 136120 -73.2014 148.902 70.9383 118.736 -57.2691 167.528 76.1146 163.247 146.831 GPRESSAVG: 136120 -68.4106 146.309 72.5619 127.349 -62.0074 161.755 62.2634 161.729 145.489 TIMING: 136120 CPU: 411.195, 0.00291852/step Wall: 411.195, 0.00291852/step, 6.4856e-05 hours remaining, 210.687500 MB of memory in use. ENERGY: 136120 734.6721 2067.7389 1972.9168 121.6998 -211208.2430 18710.0036 115.8638 0.0000 32542.6409 -154942.7071 284.2030 -187485.3480 -154844.6596 282.9095 -49.9671 -19.6596 549613.1220 5.4534 5.0235 PRESSURE: 136160 -126.247 31.9914 -43.7168 52.1697 -110.196 60.0725 -67.996 -32.6083 3.45752 GPRESSURE: 136160 -100.667 -16.4546 -54.1806 101.062 -78.7582 107.341 -31.9397 34.9619 40.6063 PRESSAVG: 136160 -24.3471 50.1809 -81.2989 54.7522 -107.307 150.256 -101.617 78.5015 99.907 GPRESSAVG: 136160 -25.4407 60.8224 -78.8197 45.2438 -103.972 151.413 -97.8449 85.9048 97.6617 TIMING: 136160 CPU: 411.311, 0.00290749/step Wall: 411.311, 0.00290749/step, 3.23054e-05 hours remaining, 210.687500 MB of memory in use. ENERGY: 136160 734.2906 2046.8322 1955.4660 110.8846 -211157.8347 18681.8759 110.1574 0.0000 32595.7907 -154922.5372 284.6671 -187518.3279 -154822.8478 283.3320 -77.6618 -46.2731 548530.4228 -10.5824 -10.5838 LDB: ============= START OF LOAD BALANCING ============== 415.021 LDB: Largest compute 4827 load 0.028888 is 24.9% of average load 0.116149 LDB: Average compute 0.001708 is 1.5% of average load 0.116149 LDB: TIME 415.024 LOAD: AVG 0.116149 MAX 0.164951 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 415.024 LOAD: AVG 0.116149 MAX 0.164951 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 415.024 LOAD: AVG 0.116149 MAX 0.164951 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 415.026 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 415.03 PRESSURE: 136200 -299.36 29.8325 39.5913 141.233 5.69324 101.094 53.9193 21.6562 127.928 GPRESSURE: 136200 -310.734 4.3425 16.1723 177.489 81.3022 72.0191 92.8086 43.2979 171.976 PRESSAVG: 136200 -81.532 75.762 121.178 135.925 -54.5343 89.8861 108.475 -1.36754 87.0523 GPRESSAVG: 136200 -82.0172 66.1018 114.711 144.598 -51.3414 82.8784 106.108 7.92708 84.576 TIMING: 136200 CPU: 411.438, 0.00317784/step Wall: 411.438, 0.00317784/step, 0 hours remaining, 208.230469 MB of memory in use. ENERGY: 136200 738.4127 2044.8125 2013.8749 119.5935 -211131.1244 18723.5429 107.9625 0.0000 32473.1113 -154909.8141 283.5958 -187382.9254 -154823.4823 283.1886 -55.2462 -19.1520 549014.0153 -16.3380 -16.2609 TCL: Setting parameter langevintemp to 286 TCL: Setting parameter langevinpistontemp to 286 TCL: Running for 600 steps PRESSURE: 136200 -298.444 31.2003 44.7031 142.601 7.47559 102.017 59.0312 22.5794 129.828 GPRESSURE: 136200 -310.657 4.59556 17.1163 177.742 80.6418 72.0252 93.7526 43.3042 170.702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 136200 738.4127 2044.8125 2013.8749 119.5935 -211131.1241 18723.5429 107.9625 0.0000 32472.1400 -154910.7851 283.5873 -187382.9251 -154818.0574 283.5873 -53.7134 -19.7710 549014.0153 -53.7134 -19.7710 PRESSURE: 136240 -111.522 -10.19 124.541 104.988 -223.401 -31.7629 109.393 -84.7376 132.001 GPRESSURE: 136240 -97.8314 -12.6749 50.639 148.651 -156.965 -32.8043 34.2553 -36.0949 151.321 PRESSAVG: 136240 -120.753 -0.52256 -12.0234 122.879 108.915 -3.41586 -0.00777095 -55.2606 74.1522 GPRESSAVG: 136240 -120.223 -7.47059 -12.4875 123.151 99.5156 7.66429 8.11619 -66.3649 81.5144 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136240 CPU: 411.564, 0.00296505/step Wall: 411.564, 0.00296505/step, 0.00046123 hours remaining, 208.230469 MB of memory in use. ENERGY: 136240 718.4918 2032.9038 1967.4495 120.3539 -210987.6352 18688.6268 115.7061 0.0000 32467.7012 -154876.4022 283.5485 -187344.1034 -154781.8055 283.5299 -67.6405 -34.4919 548713.1076 20.7715 20.2690 PRESSURE: 136280 -202.134 50.1153 62.4289 103.732 -86.9915 148.1 -10.7601 135.678 -300.409 GPRESSURE: 136280 -104.874 -10.5693 -4.17446 181.902 -102.147 101.994 45.0161 147.202 -260.434 PRESSAVG: 136280 -89.5024 -132.193 82.4956 -46.3949 90.2803 26.8327 32.7886 -6.08257 96.8277 GPRESSAVG: 136280 -88.1424 -126.411 80.5842 -46.529 97.508 14.9639 26.0162 -3.34558 89.9228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136280 CPU: 411.679, 0.00289766/step Wall: 411.679, 0.00289766/step, 0.00041855 hours remaining, 208.230469 MB of memory in use. ENERGY: 136280 732.3789 2020.9351 1954.5681 109.9008 -210982.4441 18647.8091 105.6675 0.0000 32453.9264 -154957.2582 283.4282 -187411.1846 -154871.9762 283.2195 -196.5117 -155.8184 549694.7388 32.5352 33.0961 PRESSURE: 136320 -90.0169 8.44572 -22.0199 -57.288 35.1931 137.635 -99.9317 236.72 217.754 GPRESSURE: 136320 -21.952 43.118 65.7922 -119.463 31.3169 149.697 -217.105 183.039 255.259 PRESSAVG: 136320 42.1577 26.0925 34.5904 20.4665 -30.5047 42.139 -53.693 87.5599 75.9906 GPRESSAVG: 136320 41.5517 28.7061 41.6907 18.8393 -25.9486 47.3175 -50.3968 88.3152 72.7059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136320 CPU: 411.795, 0.00289183/step Wall: 411.795, 0.00289183/step, 0.000385578 hours remaining, 208.230469 MB of memory in use. ENERGY: 136320 716.2595 2019.0901 1978.3946 103.2409 -210806.7479 18697.4268 112.0080 0.0000 32255.0295 -154925.2986 281.6912 -187180.3281 -154836.8370 282.8681 54.3102 88.2080 549585.8076 29.2145 29.4363 PRESSURE: 136360 -368.147 168.346 114.314 57.7476 -215.191 -141.847 -14.2395 53.0634 47.8772 GPRESSURE: 136360 -303.201 173.521 122.731 112.522 -167.597 -178.013 19.1466 47.5771 47.1472 PRESSAVG: 136360 -112.219 180.01 98.0238 72.839 36.1314 -28.893 7.38485 130.483 107.521 GPRESSAVG: 136360 -115.372 182.208 92.4292 64.5015 37.2697 -28.3822 5.09791 132.472 110.925 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136360 CPU: 411.911, 0.00290696/step Wall: 411.911, 0.00290696/step, 0.000355296 hours remaining, 208.230469 MB of memory in use. ENERGY: 136360 693.1064 2015.3255 1934.6569 115.2396 -210627.1444 18485.6967 106.4051 0.0000 32365.9545 -154910.7597 282.6599 -187276.7142 -154815.4420 282.6038 -178.4870 -141.2172 550601.1690 10.4779 10.9408 PRESSURE: 136400 22.5836 91.597 -61.1536 0.0654535 -3.08924 -95.2178 -178.967 114.08 40.3516 GPRESSURE: 136400 16.5206 21.1786 -33.4652 -14.5122 57.3552 -168.802 -193.309 180.628 86.6214 PRESSAVG: 136400 21.8616 117.272 79.1835 16.2176 46.7771 -138.253 -50.5877 69.1963 -69.1799 GPRESSAVG: 136400 22.4096 110.588 77.4612 31.3082 45.0483 -133.24 -45.3818 67.3534 -68.2035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136400 CPU: 412.028, 0.0029257/step Wall: 412.028, 0.0029257/step, 0.000325078 hours remaining, 208.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136400 706.9793 2016.1600 1976.1917 120.9582 -210626.2325 18626.7478 105.8531 0.0000 32165.9477 -154907.3948 280.9132 -187073.3425 -154811.9138 281.6905 19.9487 53.4991 550189.3442 -0.1804 -0.2485 PRESSURE: 136440 -58.0449 10.7433 110.673 -11.6099 14.9391 -308.085 106.825 -161.471 41.7837 GPRESSURE: 136440 -19.703 -17.1396 201.021 7.00447 48.8728 -310.038 69.9601 -201.532 69.2229 PRESSAVG: 136440 -0.0976663 -4.23462 2.21532 -53.7227 -88.3072 -154.808 -49.0669 19.9281 94.5729 GPRESSAVG: 136440 -3.84294 -5.71124 5.26701 -60.2021 -89.9902 -145.445 -60.3853 10.932 98.799 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136440 CPU: 412.146, 0.00295124/step Wall: 412.146, 0.00295124/step, 0.000295124 hours remaining, 208.230469 MB of memory in use. ENERGY: 136440 731.1197 2047.7628 1966.2830 119.0459 -210791.6104 18670.2458 107.9100 0.0000 32320.4430 -154828.8002 282.2625 -187149.2432 -154742.0529 283.2193 -0.4407 32.7976 550110.3200 2.0560 1.6553 PRESSURE: 136480 -98.6056 -76.6225 -67.3826 -58.5866 -3.60604 -307.079 -91.2662 -233.103 116.832 GPRESSURE: 136480 -84.2993 -144.584 -14.2047 -42.6427 12.3703 -356.292 -136.279 -196.458 178.15 PRESSAVG: 136480 -88.9327 -54.9161 89.8606 -57.444 -109.675 -81.0616 49.8596 30.8474 110.409 GPRESSAVG: 136480 -86.8211 -53.4444 92.7151 -49.7757 -110.505 -84.0247 55.3546 42.8801 109.863 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136480 CPU: 412.265, 0.00295902/step Wall: 412.265, 0.00295902/step, 0.000263024 hours remaining, 208.230469 MB of memory in use. ENERGY: 136480 688.7254 2072.9353 1953.9313 119.8879 -210915.6734 18703.2022 114.7968 0.0000 32378.5328 -154883.6617 282.7698 -187262.1945 -154793.5069 282.7598 4.8735 35.4069 549590.6261 -29.3997 -29.1546 PRESSURE: 136520 -217.566 -20.8777 -49.1059 78.0784 -161.761 44.7454 -26.0258 22.4793 191.848 GPRESSURE: 136520 -128.543 -22.799 -12.9051 1.30584 -159.53 64.3711 -111.067 21.1459 192.426 PRESSAVG: 136520 -163.67 -95.7826 34.8949 -29.8089 -53.9219 -164.653 42.0756 -133.719 249.016 GPRESSAVG: 136520 -165.191 -92.9683 22.3885 -36.9936 -52.6774 -172.872 41.1349 -136.696 248.949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136520 CPU: 412.383, 0.00295812/step Wall: 412.383, 0.00295812/step, 0.000230076 hours remaining, 208.230469 MB of memory in use. ENERGY: 136520 748.8056 2023.1455 1978.7196 124.7264 -210861.8937 18801.9684 109.0806 0.0000 32219.8414 -154855.6061 281.3839 -187075.4476 -154759.2933 282.3070 -62.4928 -31.8821 549627.5751 10.4749 10.3604 PRESSURE: 136560 2.6315 -144.921 -116.117 -37.2792 41.7319 -24.3238 -66.567 -36.9459 328.533 GPRESSURE: 136560 46.8658 -115.153 -39.4686 -42.7377 52.5702 -21.2932 -140.517 -35.3052 370.12 PRESSAVG: 136560 -19.1279 -72.8811 -95.1104 35.1813 -118.458 -56.8922 -50.016 -89.1906 196.787 GPRESSAVG: 136560 -19.3349 -64.5922 -83.185 39.2648 -116.388 -53.1667 -45.5032 -91.1405 196.12 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136560 CPU: 412.501, 0.0029441/step Wall: 412.501, 0.0029441/step, 0.000196273 hours remaining, 208.230469 MB of memory in use. ENERGY: 136560 721.8421 1976.1272 1970.1070 121.8075 -211027.9404 18800.4464 108.0113 0.0000 32579.4704 -154750.1284 284.5246 -187329.5988 -154658.2435 283.3091 124.2988 156.5187 549397.9731 19.7337 20.1324 PRESSURE: 136600 13.2286 1.18115 -44.598 61.11 -119.514 70.7545 -37.2148 55.3476 -52.4284 GPRESSURE: 136600 75.4578 -66.651 -62.8927 34.0137 -23.0353 122.698 -109.175 -9.87637 -115.026 PRESSAVG: 136600 92.5615 -76.4489 -35.7483 1.59496 -37.7266 22.405 -12.666 27.2983 65.2494 GPRESSAVG: 136600 93.4076 -83.1133 -34.4379 -0.748788 -43.5507 13.9472 -16.1664 33.0608 70.2343 TIMING: 136600 CPU: 412.618, 0.00292206/step Wall: 412.618, 0.00292206/step, 0.000162337 hours remaining, 208.230469 MB of memory in use. ENERGY: 136600 722.6791 2041.3717 1990.0996 110.7331 -210643.5069 18508.3024 103.0962 0.0000 32396.3309 -154770.8939 282.9252 -187167.2248 -154681.5331 284.1753 -52.9047 -20.8678 550139.7964 40.0281 40.0304 PRESSURE: 136640 -264.292 -182.864 -81.4432 -182.983 -65.431 91.4214 -37.0661 117.472 -163.238 GPRESSURE: 136640 -231.607 -56.4274 14.7983 -148.913 29.5092 48.9945 -50.8469 134.316 -191.288 PRESSAVG: 136640 1.0311 0.055401 -38.7886 30.9582 -48.3924 50.9326 -13.1705 64.2107 -78.9217 GPRESSAVG: 136640 -3.24049 2.59789 -47.2758 26.8861 -43.1652 53.2682 -4.20046 66.6013 -79.3672 TIMING: 136640 CPU: 412.737, 0.00297448/step Wall: 412.737, 0.00297448/step, 0.000132199 hours remaining, 208.230469 MB of memory in use. ENERGY: 136640 756.9506 2025.6933 1983.2828 117.6431 -210441.0696 18454.5824 105.2905 0.0000 32323.8195 -154673.8075 282.2920 -186997.6271 -154588.2103 283.1566 -164.3204 -131.1288 550949.3688 -42.0943 -41.9243 PRESSURE: 136680 -225.583 200.843 -5.98021 173.626 -98.0041 178.152 39.1686 245.483 -147.934 GPRESSURE: 136680 -133.768 237.217 2.5238 133.636 -125.558 158.103 22.4382 264.846 -110.589 PRESSAVG: 136680 -83.015 -101.224 55.065 -107.759 31.1451 118.89 121.073 175.655 5.29451 GPRESSAVG: 136680 -80.9126 -106.255 55.588 -110.924 32.8415 127.061 113.625 169.009 3.71344 TIMING: 136680 CPU: 412.854, 0.00292703/step Wall: 412.854, 0.00292703/step, 9.75675e-05 hours remaining, 208.230469 MB of memory in use. ENERGY: 136680 740.2810 2042.9273 1971.2686 122.6820 -210575.2268 18457.6198 102.1186 0.0000 32424.2519 -154714.0777 283.1691 -187138.3296 -154619.1043 283.0383 -157.1738 -123.3049 550563.2804 -15.5251 -14.7859 PRESSURE: 136720 -129.376 -163.572 -26.0053 -176.816 -113.821 130.619 -48.2403 156.641 -371.806 GPRESSURE: 136720 -142.097 -111.433 20.3533 -162.638 -82.7509 131.392 -21.321 152.391 -286.56 PRESSAVG: 136720 50.5404 77.797 -18.9259 63.299 49.7578 68.6065 -0.0253461 114.085 -51.7265 GPRESSAVG: 136720 53.3925 78.7415 -26.3724 58.128 46.4662 60.756 10.8967 120.26 -50.9407 TIMING: 136720 CPU: 412.971, 0.0029261/step Wall: 412.971, 0.0029261/step, 6.50245e-05 hours remaining, 208.230469 MB of memory in use. ENERGY: 136720 714.6557 1994.7592 1964.9049 112.4623 -210223.3128 18255.8260 105.4413 0.0000 32424.8424 -154650.4211 283.1742 -187075.2634 -154561.7417 283.9341 -205.0011 -170.4694 551709.0552 16.1906 16.3060 PRESSURE: 136760 -192.741 -84.234 151.617 -99.2397 -273.323 -135.299 52.3685 -153.376 -285.997 GPRESSURE: 136760 -144.372 -49.7657 197.385 -91.5508 -216.552 -141.151 79.4407 -124.689 -275.483 PRESSAVG: 136760 -12.8193 -117.981 60.3182 -138.944 -151.545 -14.8514 5.30217 -19.0149 4.93672 GPRESSAVG: 136760 -10.0126 -109.904 67.7152 -128.12 -152.246 -15.299 -7.90128 -24.7676 2.85896 TIMING: 136760 CPU: 413.089, 0.00294512/step Wall: 413.089, 0.00294512/step, 3.27236e-05 hours remaining, 208.230469 MB of memory in use. ENERGY: 136760 702.9549 1988.6250 1979.0045 103.5386 -210620.0491 18534.4816 110.3826 0.0000 32521.8354 -154679.2265 284.0213 -187201.0619 -154585.9183 283.6508 -250.6871 -212.1357 551332.3293 -53.1424 -53.1334 PRESSURE: 136800 -174.561 -15.6008 93.5892 16.5606 32.3433 3.08711 -72.2964 -38.8652 53.6852 GPRESSURE: 136800 -195.915 -95.2829 39.7254 35.1303 128.151 -31.9691 39.3371 15.1207 77.9981 PRESSAVG: 136800 -199.221 -136.517 116.351 -118.431 135.783 -27.7112 -29.7098 -61.8067 -0.00501504 GPRESSAVG: 136800 -196.72 -144.307 134.21 -119.457 136.405 -22.8536 -32.6937 -62.0893 -2.52549 TIMING: 136800 CPU: 413.206, 0.00292222/step Wall: 413.206, 0.00292222/step, 0 hours remaining, 208.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136800 722.5370 2023.6037 1950.3298 103.7065 -210895.5128 18841.2624 120.2227 0.0000 32474.7362 -154659.1146 283.6099 -187133.8507 -154569.8655 283.3558 -29.5110 3.4115 550954.3315 -21.1478 -20.9466 TCL: Setting parameter langevintemp to 287 TCL: Setting parameter langevinpistontemp to 287 TCL: Running for 600 steps PRESSURE: 136800 -174.255 -10.2126 92.69 21.9487 22.0296 2.93073 -73.196 -39.0214 55.5049 GPRESSURE: 136800 -196.137 -94.7097 39.3974 35.7034 127.173 -31.672 39.0088 15.4179 78.1539 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 722.5370 2023.6037 1950.3298 103.7065 -210895.5128 18841.2624 120.2227 0.0000 32473.7537 -154660.0970 283.6014 -187133.8507 -154568.4997 283.6014 -32.2402 3.0634 550954.3315 -32.2402 3.0634 PRESSURE: 136840 -314.295 1.58223 -36.7287 33.9946 141.494 -50.7931 -83.1686 -70.5788 109.425 GPRESSURE: 136840 -242.284 31.7125 41.8797 9.60729 179.147 -5.601 -13.3373 -97.486 107.715 PRESSAVG: 136840 -158.542 -82.6152 87.4238 -74.6128 41.7556 -39.7528 -27.2371 -72.4164 96.2378 GPRESSAVG: 136840 -162.464 -79.058 73.9369 -80.0605 45.9821 -32.0424 -19.7375 -73.3954 96.8729 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136840 CPU: 413.329, 0.00291692/step Wall: 413.329, 0.00291693/step, 0.000453744 hours remaining, 208.230469 MB of memory in use. ENERGY: 136840 715.8672 2001.9114 1991.8549 113.7860 -210644.2960 18781.0762 124.0246 0.0000 32276.3577 -154639.4180 281.8775 -186915.7757 -154549.6933 282.3293 -21.1253 14.8594 551503.4909 -6.8495 -6.5364 PRESSURE: 136880 112.713 218.657 -0.0694008 268.006 313.771 35.936 75.328 31.9099 154.797 GPRESSURE: 136880 131.673 185.448 -62.9683 224.867 337.826 34.5705 133.816 -84.533 218.36 PRESSAVG: 136880 -141.874 -10.2057 6.66539 44.0826 63.4466 46.8675 31.142 30.8918 24.4687 GPRESSAVG: 136880 -140.756 -1.8773 4.30881 47.2675 62.7836 33.0028 24.6992 32.9815 25.84 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136880 CPU: 413.447, 0.00294816/step Wall: 413.447, 0.00294816/step, 0.000425845 hours remaining, 208.230469 MB of memory in use. ENERGY: 136880 696.6007 2027.5000 1969.2021 108.1356 -211200.3881 19118.6462 109.9930 0.0000 32597.9753 -154572.3352 284.6862 -187170.3105 -154478.1565 283.5503 193.7605 229.2864 550948.4364 -17.9862 -17.3775 PRESSURE: 136920 -281.946 -197.1 127.362 -144.789 -9.0729 -61.8711 174.313 -18.7901 64.0771 GPRESSURE: 136920 -169.027 -136.581 62.1546 -153.255 15.1247 -25.5819 215.242 -46.9226 20.9701 PRESSAVG: 136920 -41.7487 49.8985 70.3749 95.0676 89.9904 -127.33 132.977 -112.585 -22.6333 GPRESSAVG: 136920 -38.591 39.9514 79.6004 95.4975 85.8773 -128.545 130.361 -106.018 -21.951 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136920 CPU: 413.563, 0.00290145/step Wall: 413.563, 0.00290145/step, 0.00038686 hours remaining, 208.230469 MB of memory in use. ENERGY: 136920 699.4223 2022.3359 1951.0970 115.7705 -210220.3964 18450.9348 106.0142 0.0000 32367.9578 -154506.8639 282.6774 -186874.8216 -154416.4194 283.4193 -75.6473 -44.3107 551418.5375 8.5361 8.4451 PRESSURE: 136960 -306.174 20.6169 -64.8067 85.996 -97.3532 -65.3789 -35.7419 -30.5367 57.688 GPRESSURE: 136960 -277.365 -48.6405 -32.1898 191.757 -94.2478 17.4943 -34.9293 -126.209 138.781 PRESSAVG: 136960 -138.599 -0.969413 7.42661 57.0962 -67.3856 19.1627 60.0839 61.5092 172.055 GPRESSAVG: 136960 -140.805 -6.78281 -6.21909 61.1171 -62.8535 30.192 69.962 53.9149 169.205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136960 CPU: 413.681, 0.00294571/step Wall: 413.681, 0.00294571/step, 0.000360032 hours remaining, 208.230469 MB of memory in use. ENERGY: 136960 725.5327 1989.5030 1955.4640 108.2483 -210419.9078 18507.2236 112.0667 0.0000 32511.7425 -154510.1270 283.9331 -187021.8695 -154424.1011 284.3622 -115.2796 -77.6106 552022.6788 -11.3098 -11.4845 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137000 -238.034 106.415 -43.2612 125.085 -111.715 77.6864 -53.2631 67.1466 76.4595 GPRESSURE: 137000 -178.49 71.2472 -82.9777 182.627 -99.7048 120.826 -69.154 60.062 106.244 PRESSAVG: 137000 -71.6085 68.5493 -45.8638 107.562 -62.9532 2.51097 -43.0013 13.7357 125.338 GPRESSAVG: 137000 -73.223 77.4983 -38.0077 103.015 -67.9615 3.00911 -44.5541 17.652 130.323 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137000 CPU: 413.967, 0.00716265/step Wall: 413.967, 0.00716265/step, 0.00079585 hours remaining, 208.230469 MB of memory in use. ENERGY: 137000 722.8774 2007.4626 1957.3476 112.6555 -210622.5749 18650.2207 118.2094 0.0000 32537.3062 -154516.4955 284.1564 -187053.8017 -154426.1091 284.0522 -91.0965 -57.3168 551519.3085 -3.0745 -3.6205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 PRESSURE: 137040 102.284 136.601 -3.86551 143.437 -367.101 316.748 -19.8931 261.259 86.7636 GPRESSURE: 137040 92.6028 102.318 64.2491 114.388 -251.796 378.296 62.4474 297.153 95.3724 PRESSAVG: 137040 9.22772 141.97 112.121 154.36 -101.305 206.516 103.067 169.373 190.51 GPRESSAVG: 137040 11.0091 131.434 109.469 151.078 -94.6369 210.349 115.543 159.465 182.453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137040 CPU: 414.175, 0.00518469/step Wall: 414.175, 0.00518469/step, 0.000518469 hours remaining, 208.230469 MB of memory in use. ENERGY: 137040 714.3805 1994.3043 1944.7813 103.0584 -210450.9685 18633.3532 116.8702 0.0000 32330.5302 -154613.6905 282.3506 -186944.2207 -154517.6226 284.1281 -59.3509 -21.2736 551862.2130 32.8110 32.9415 PRESSURE: 137080 -157.02 8.0519 12.0375 -34.6479 -110.661 56.3877 78.0488 -28.435 103.795 GPRESSURE: 137080 -164.647 -34.7577 45.5454 -74.3515 -56.1935 65.0401 86.1615 -85.7152 153.639 PRESSAVG: 137080 -39.6776 103.293 63.1508 90.1747 -23.7607 110.874 82.6572 41.9212 10.352 GPRESSAVG: 137080 -42.5533 108.014 61.5287 98.1862 -27.5363 98.2297 75.3025 46.7374 16.5779 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137080 CPU: 414.292, 0.00292234/step Wall: 414.292, 0.00292234/step, 0.000259763 hours remaining, 208.230469 MB of memory in use. ENERGY: 137080 721.4596 2001.5410 1947.8461 114.0409 -210703.6155 18704.7946 112.5937 0.0000 32523.6474 -154577.6921 284.0371 -187101.3395 -154480.4415 283.7787 -54.6290 -22.4007 550685.4341 -17.6955 -17.8372 PRESSURE: 137120 270.308 -21.5148 -3.36198 -60.1051 129.723 54.8755 100.202 25.6702 296.688 GPRESSURE: 137120 363.519 -27.2542 108.321 1.58406 134.826 25.3837 44.4327 37.8368 309.76 PRESSAVG: 137120 14.0319 -31.8129 -80.4055 -80.6035 -57.2767 22.1489 20.8396 -51.6101 9.19111 GPRESSAVG: 137120 22.4027 -30.3482 -82.5593 -91.9892 -55.722 23.7427 17.0086 -54.4265 -0.237928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137120 CPU: 414.41, 0.00296232/step Wall: 414.41, 0.00296232/step, 0.000230403 hours remaining, 208.230469 MB of memory in use. ENERGY: 137120 694.6325 2057.0109 1966.2035 105.2915 -210832.5288 19041.9475 98.9405 0.0000 32329.4934 -154539.0090 282.3415 -186868.5024 -154449.6349 283.9097 232.2397 269.3686 550762.0356 -11.3512 -11.1858 PRESSURE: 137160 -59.0957 -31.1349 -28.6303 -41.7943 33.8419 -327.232 -68.5584 -303.351 -57.35 GPRESSURE: 137160 -25.987 -14.9566 -24.166 10.313 62.6064 -367.135 -100.512 -258.72 -4.81665 PRESSAVG: 137160 70.6445 -134.192 -7.41833 -163.267 12.8206 -173.522 17.0429 -154.299 -13.145 GPRESSAVG: 137160 65.0363 -124.521 5.58963 -162.359 11.7248 -173.371 10.7955 -153.784 -5.49603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137160 CPU: 414.53, 0.00299179/step Wall: 414.53, 0.00299179/step, 0.000199453 hours remaining, 208.230469 MB of memory in use. ENERGY: 137160 656.5306 2040.3529 2017.0535 108.3726 -210498.0976 18629.2044 115.9912 0.0000 32373.9893 -154556.6032 282.7301 -186930.5925 -154461.1514 283.0721 -27.5346 10.6009 552116.4230 23.4400 23.7550 PRESSURE: 137200 -157.094 -237.523 161.497 -216.906 28.5987 -236.93 14.8521 -235.862 -36.3389 GPRESSURE: 137200 -86.104 -200.841 157.723 -155.419 7.99823 -292.532 36.2646 -147.57 34.3424 PRESSAVG: 137200 -17.647 -75.8986 63.9414 -59.9277 -18.4011 -122.495 -52.053 -117.702 -23.0845 GPRESSAVG: 137200 -17.0247 -82.6126 45.3712 -58.9761 -20.7672 -118.111 -43.7396 -120.917 -21.406 TIMING: 137200 CPU: 414.649, 0.00298971/step Wall: 414.649, 0.00298971/step, 0.000166095 hours remaining, 208.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 137200 722.3217 2028.1189 1992.0782 121.5156 -210630.5149 18642.7185 124.9169 0.0000 32538.5868 -154460.2583 284.1676 -186998.8451 -154368.4653 283.3748 -54.9449 -14.5878 551681.8560 -19.7108 -19.7326 PRESSURE: 137240 60.857 63.51 181.837 101.053 -117.854 -130.941 79.7557 -50.9199 166.82 GPRESSURE: 137240 45.8156 46.441 134.649 72.3382 -17.941 -58.7001 63.9324 -21.2785 188.183 PRESSAVG: 137240 41.4693 -44.5028 133.8 -20.5812 33.7886 -219.721 17.0142 -182.95 -94.7637 GPRESSAVG: 137240 41.8295 -51.6804 146.079 -16.867 38.971 -216.277 12.8467 -183.833 -99.929 TIMING: 137240 CPU: 414.767, 0.00293283/step Wall: 414.767, 0.00293283/step, 0.000130348 hours remaining, 208.230469 MB of memory in use. ENERGY: 137240 701.6011 2023.3786 2001.4464 104.0120 -210533.4280 18650.5369 113.4183 0.0000 32527.8421 -154411.1926 284.0737 -186939.0348 -154315.6097 283.6372 36.6077 72.0193 550931.1598 -6.5019 -6.3762 PRESSURE: 137280 -210.196 -282.119 209.086 -196.658 -286.473 -64.0213 187.002 72.3105 -130.996 GPRESSURE: 137280 -129.008 -213.894 221.301 -162.449 -267.997 -130.207 140.191 180.175 -119.462 PRESSAVG: 137280 -125.755 -101.377 49.4885 -40.3859 62.8832 -163.32 6.41919 -61.2815 119.229 GPRESSAVG: 137280 -126.075 -99.9447 45.3745 -31.0113 55.2857 -178.162 4.52825 -49.2561 127.111 TIMING: 137280 CPU: 414.884, 0.00292385/step Wall: 414.884, 0.00292385/step, 9.74616e-05 hours remaining, 208.230469 MB of memory in use. ENERGY: 137280 702.9315 2002.8179 1961.1855 105.0362 -210275.2377 18344.3769 102.9486 0.0000 32682.1423 -154373.7988 285.4213 -187055.9411 -154273.0835 284.4703 -209.2218 -172.1555 551839.4425 18.7857 18.7736 PRESSURE: 137320 -52.5538 -211.337 -18.0969 -100.667 -219.588 167.47 -106.683 286.345 -13.3558 GPRESSURE: 137320 -105.679 -153.84 -25.3064 -138.997 -130.431 62.8682 -83.4566 346.258 70.4407 PRESSAVG: 137320 -75.3505 -204.935 109.769 -100.797 -118.294 -25.8189 39.4425 117.666 126.84 GPRESSAVG: 137320 -76.594 -198.276 119.064 -110.372 -116.789 -15.9404 35.6278 113.468 126.197 TIMING: 137320 CPU: 415.002, 0.00295089/step Wall: 415.002, 0.00295089/step, 6.55754e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 137320 688.1038 2006.1867 1956.8764 112.4317 -210488.1158 18468.2621 107.9166 0.0000 32774.9735 -154373.3649 286.2320 -187148.3384 -154277.5945 285.3025 -95.1659 -55.2231 551110.0093 -22.2683 -22.3953 PRESSURE: 137360 -81.8846 -182.283 105.712 -98.1375 -133.533 -101.65 60.741 -83.8482 40.9984 GPRESSURE: 137360 -12.5515 -179.377 68.5254 -99.9548 -127.393 -115.896 13.3952 -8.13598 63.1284 PRESSAVG: 137360 -36.9911 -161.536 26.2687 -69.4886 -27.0971 -5.19102 -62.0395 55.0371 141.32 GPRESSAVG: 137360 -39.8309 -160.151 16.4428 -72.3719 -21.2368 2.42327 -55.565 52.0971 137.742 TIMING: 137360 CPU: 415.118, 0.00291167/step Wall: 415.118, 0.00291167/step, 3.23518e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 137360 727.4019 1989.5579 1975.7057 104.1417 -210340.8622 18524.6635 109.1202 0.0000 32471.5755 -154438.6957 283.5823 -186910.2712 -154350.1418 283.2205 -58.1396 -25.6053 550560.6059 25.7440 25.5581 PRESSURE: 137400 -36.1154 -123.283 -201.306 -154.173 -16.7411 -177.209 -194.265 -244.014 132.975 GPRESSURE: 137400 31.1109 -120.264 -165.931 -138.059 22.3832 -66.433 -67.2895 -258.879 134.323 PRESSAVG: 137400 24.1881 -123.752 37.2206 -96.9089 -80.0207 -63.3211 38.1198 -76.8764 96.7323 GPRESSAVG: 137400 28.9221 -129.046 32.8438 -87.8283 -85.3423 -64.4612 34.1089 -79.7062 97.1027 TIMING: 137400 CPU: 415.236, 0.00294568/step Wall: 415.236, 0.00294568/step, 0 hours remaining, 208.488281 MB of memory in use. ENERGY: 137400 681.3386 2009.6058 1999.4284 111.4912 -210390.8979 18543.3913 107.1675 0.0000 32487.9918 -154450.4833 283.7257 -186938.4751 -154358.8973 283.0068 26.7063 62.6056 549980.0654 13.6332 13.5608 TCL: Setting parameter langevintemp to 288 TCL: Setting parameter langevinpistontemp to 288 TCL: Running for 600 steps PRESSURE: 137400 -36.3224 -121.385 -202.19 -152.276 -13.7631 -176.727 -195.149 -243.533 136.346 GPRESSURE: 137400 29.4894 -120.742 -165.731 -138.536 23.6072 -66.0417 -67.0888 -258.488 134.958 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 137400 681.3386 2009.6058 1999.4284 111.4912 -210390.8977 18543.3913 107.1675 0.0000 32487.0117 -154451.4632 283.7172 -186938.4749 -154361.6722 283.7172 28.7535 62.6848 549980.0654 28.7535 62.6848 PRESSURE: 137440 108.418 55.9018 41.7802 -2.64378 -244.138 -110.062 85.484 -200.609 40.2579 GPRESSURE: 137440 100.851 -24.475 -25.2535 76.0346 -114.539 -81.7373 127.852 -256.675 9.40809 PRESSAVG: 137440 40.8545 15.5597 -13.6216 -36.7303 24.0821 -118.198 20.234 -211.411 -44.8127 GPRESSAVG: 137440 41.5662 12.7757 -13.1099 -46.3728 25.8386 -125.349 26.843 -205.181 -48.3702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137440 CPU: 415.359, 0.00291238/step Wall: 415.359, 0.00291238/step, 0.000453037 hours remaining, 208.488281 MB of memory in use. ENERGY: 137440 722.7685 2067.4631 1969.3172 111.3476 -210610.9635 18693.6850 110.0972 0.0000 32520.5171 -154415.7678 284.0098 -186936.2849 -154325.6918 283.4355 -31.8207 -1.4268 550101.0379 6.7080 6.3449 PRESSURE: 137480 67.3747 -14.8498 -127.878 -106.252 153.974 -179.582 -65.7849 -200.41 397.201 GPRESSURE: 137480 170.148 -64.2808 -226.771 -45.512 114.873 -124.184 26.511 -208.025 442.363 PRESSAVG: 137480 86.496 -41.6813 19.3862 -118.285 -170.922 -72.286 57.121 -126.851 -40.8004 GPRESSAVG: 137480 88.3468 -29.1715 19.1073 -121.281 -179.17 -80.0599 53.5397 -125.043 -33.4476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137480 CPU: 415.478, 0.00296296/step Wall: 415.478, 0.00296296/step, 0.000427983 hours remaining, 208.488281 MB of memory in use. ENERGY: 137480 681.5838 2032.3604 1959.9739 109.9921 -210655.3373 18958.2544 114.2575 0.0000 32483.2267 -154315.6885 283.6841 -186798.9152 -154218.1450 283.9472 206.1835 242.4612 549666.7984 -41.7420 -41.4236 PRESSURE: 137520 290.97 136.257 55.2331 11.3099 280.693 -136.368 136.854 -88.2756 53.7759 GPRESSURE: 137520 317.399 201.61 77.4512 -15.799 280.005 -138.852 65.437 -135.886 133.829 PRESSAVG: 137520 44.4552 119.709 6.03633 12.0654 161.117 -134.43 86.2473 -121.299 -9.8582 GPRESSAVG: 137520 40.3587 115.97 14.069 13.904 165.76 -129.146 82.6533 -128.907 -10.4629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137520 CPU: 415.595, 0.00293305/step Wall: 415.595, 0.00293305/step, 0.000391074 hours remaining, 208.488281 MB of memory in use. ENERGY: 137520 682.6183 2028.7897 1972.5198 99.8102 -210899.0204 18958.0658 114.9677 0.0000 32810.0613 -154232.1876 286.5384 -187042.2489 -154141.5780 284.9881 208.4796 243.7440 549552.1250 65.2381 65.2187 PRESSURE: 137560 -283.368 171.262 -60.4998 78.2369 -40.7418 -85.8758 2.38264 23.1783 -142.694 GPRESSURE: 137560 -183.774 76.7422 15.756 164.58 -2.41829 -94.9649 -24.5966 32.5153 -170.138 PRESSAVG: 137560 -87.4611 150.019 -2.91501 36.0073 -29.9111 -132.805 60.2159 -50.0615 54.9283 GPRESSAVG: 137560 -87.3156 143.755 -7.15173 44.6871 -27.9159 -130.477 61.6846 -52.463 53.8438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137560 CPU: 415.714, 0.00297009/step Wall: 415.714, 0.00297009/step, 0.000363012 hours remaining, 208.488281 MB of memory in use. ENERGY: 137560 738.4727 1986.0325 1969.8080 110.3388 -210134.8164 18359.5798 103.7946 0.0000 32567.3183 -154299.4717 284.4185 -186866.7900 -154209.9070 284.9963 -155.6013 -118.7769 550488.5527 -20.8146 -20.4626 PRESSURE: 137600 -112.883 43.9961 -71.1219 17.837 157.047 -200.557 -23.9534 -35.5808 311.694 GPRESSURE: 137600 -125.519 39.0962 -57.7894 -48.9749 248.101 -195.257 -20.1352 -108.988 339.965 PRESSAVG: 137600 -27.5712 9.36025 7.95616 -50.1731 57.9545 -124.401 68.9885 14.7435 39.2912 GPRESSAVG: 137600 -22.9075 7.00028 16.4715 -47.9731 57.5656 -124.64 69.3499 28.4117 34.0644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137600 CPU: 415.832, 0.00296185/step Wall: 415.832, 0.00296186/step, 0.000329095 hours remaining, 208.488281 MB of memory 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 667.1611 2040.3688 1966.1319 125.6682 -210326.6743 18681.9445 102.1689 0.0000 32509.3941 -154233.8368 283.9126 -186743.2309 -154136.5721 284.0299 118.6195 154.1821 550221.5141 23.2249 22.9075 PRESSURE: 137640 105.821 0.720146 -89.835 36.9944 113.927 -175.692 -100.105 -44.8209 -243.026 GPRESSURE: 137640 147.218 84.6368 -128.755 -40.9564 110.424 -167.128 -49.0883 -45.0925 -183.154 PRESSAVG: 137640 -40.2715 -8.79701 -43.8008 4.55499 32.4454 -110.256 -16.9145 49.0126 -34.7477 GPRESSAVG: 137640 -44.8417 -11.9345 -57.9132 2.80462 32.0619 -101.307 -15.4496 39.2826 -29.67 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137640 CPU: 415.951, 0.00296041/step Wall: 415.951, 0.00296041/step, 0.000296041 hours remaining, 208.488281 MB of memory in use. ENERGY: 137640 694.0898 2043.6226 1954.0867 123.8875 -210535.0588 18591.9365 109.9820 0.0000 32891.6614 -154125.7923 287.2511 -187017.4537 -154026.4154 285.1108 -7.7594 24.8295 550027.8299 -14.1913 -14.1499 PRESSURE: 137680 282.594 177.363 68.3528 221.773 -127.292 -134.208 65.4112 -85.237 -149.493 GPRESSURE: 137680 277.396 172.628 45.7676 197.673 -70.6755 -126.566 92.1427 -136.836 -87.0142 PRESSAVG: 137680 46.6659 34.8961 62.7312 81.5542 117.775 -207.185 52.0828 -123.346 -221.897 GPRESSAVG: 137680 46.962 44.4048 62.6515 72.6253 116.485 -214.469 56.1188 -119.08 -222.053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137680 CPU: 416.069, 0.00294285/step Wall: 416.069, 0.00294285/step, 0.000261586 hours remaining, 208.488281 MB of memory in use. ENERGY: 137680 705.9630 2014.4633 1989.4467 114.7318 -210260.9681 18519.5273 105.0000 0.0000 32677.0989 -154134.7371 285.3772 -186811.8360 -154046.4001 285.4575 1.9364 39.9020 550384.3989 -19.1518 -19.5352 PRESSURE: 137720 109.913 -41.2389 -34.7552 -61.1773 259.127 176.985 -22.0198 111.23 -47.9928 GPRESSURE: 137720 128.977 14.5769 -57.8165 -114.164 268.55 177.413 13.1287 62.075 21.3394 PRESSAVG: 137720 69.1441 23.4456 -33.8646 36.5643 41.7093 -54.7408 -38.5343 -69.5247 -128.49 GPRESSAVG: 137720 71.0072 25.6508 -18.4183 35.9374 42.6856 -56.256 -52.6085 -74.9815 -128.734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137720 CPU: 416.186, 0.00292507/step Wall: 416.186, 0.00292507/step, 0.000227505 hours remaining, 208.488281 MB of memory in use. ENERGY: 137720 684.2882 2064.0368 1945.1333 121.2661 -210165.1975 18676.6398 110.7052 0.0000 32475.7105 -154087.4174 283.6185 -186563.1279 -154000.2358 285.2303 107.0159 139.6221 550734.1520 -5.8789 -5.0139 PRESSURE: 137760 -164.244 39.4822 110.078 -25.7941 -51.5575 96.6524 151.205 -46.9041 -3.42828 GPRESSURE: 137760 -127.007 47.6767 171.469 15.6542 -39.8546 22.194 164.08 -67.3993 37.1701 PRESSAVG: 137760 -21.2838 39.6014 -17.7829 -2.26972 104.013 0.15238 22.5069 -101.627 -84.0466 GPRESSAVG: 137760 -28.1252 24.1881 -21.6441 11.6397 106.303 4.03589 33.8154 -99.154 -81.455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137760 CPU: 416.302, 0.00291948/step Wall: 416.302, 0.00291948/step, 0.000194632 hours remaining, 208.488281 MB of memory in use. ENERGY: 137760 699.0992 2053.5903 1950.0889 116.6715 -210003.4472 18399.5940 114.9526 0.0000 32589.6699 -154079.7809 284.6137 -186669.4508 -153984.1708 285.3571 -73.0766 -43.2306 550553.3759 -0.4393 -1.0925 PRESSURE: 137800 128.053 107.844 214.654 4.91538 89.2007 -20.4651 165.559 -161.763 293.528 GPRESSURE: 137800 155.623 21.3983 167.932 33.1556 103.664 -5.0786 217.849 -176.455 366.107 PRESSAVG: 137800 -128.941 97.8472 151.322 12.3275 -174.844 71.9302 144.498 -83.1015 187.457 GPRESSAVG: 137800 -123.407 104.259 138.507 9.42583 -178.461 71.9725 146.592 -87.9887 186.785 TIMING: 137800 CPU: 416.42, 0.00293443/step Wall: 416.42, 0.00293443/step, 0.000163024 hours remaining, 208.488281 MB of memory in use. ENERGY: 137800 683.9327 1997.0028 1966.3223 109.0702 -210168.2783 18666.2595 112.8851 0.0000 32531.8695 -154100.9362 284.1089 -186632.8057 -154006.5396 285.3978 170.2608 208.4645 549684.4328 -38.7760 -38.3609 PRESSURE: 137840 73.0891 266.736 -76.5556 177.545 157.925 -14.9408 -92.9656 -90.9925 290.238 GPRESSURE: 137840 140.971 161.067 -84.6786 133.503 188.807 -134.184 -91.2541 -58.6279 292.108 PRESSAVG: 137840 11.8822 148.321 148.816 47.0565 -27.582 75.0045 95.3269 -41.4495 3.56606 GPRESSAVG: 137840 12.1509 148.611 152.654 49.8582 -23.6704 72.5793 100.263 -46.7924 0.768356 TIMING: 137840 CPU: 416.539, 0.00297959/step Wall: 416.539, 0.00297959/step, 0.000132426 hours remaining, 208.488281 MB of memory in use. ENERGY: 137840 664.7262 2021.7436 1999.1554 116.4436 -210342.1408 18568.7716 102.0317 0.0000 32804.0747 -154065.1939 286.4861 -186869.2687 -153970.8520 284.8989 173.7509 207.2954 548774.9361 -4.0446 -3.5837 PRESSURE: 137880 -146.429 -14.7958 -240.17 -34.0246 78.8839 64.8713 -186.255 26.6208 -402.283 GPRESSURE: 137880 -96.6026 33.2006 -340.772 -42.6375 119.668 -32.0036 -195.808 106.984 -392.587 PRESSAVG: 137880 -58.8136 82.7168 -103.096 32.5839 193.415 -11.3795 -61.2458 -58.6291 77.0442 GPRESSAVG: 137880 -50.7173 86.8097 -102.868 23.7931 184.8 -13.4053 -66.1025 -48.0235 76.9677 TIMING: 137880 CPU: 416.656, 0.00293581/step Wall: 416.656, 0.00293581/step, 9.78604e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 137880 704.2898 2006.1450 1969.6245 128.1881 -209939.9604 18436.9496 112.0225 0.0000 32523.8553 -154058.8855 284.0389 -186582.7408 -153967.1439 285.2304 -156.6095 -123.1741 549941.4801 70.5484 70.3502 PRESSURE: 137920 -54.7272 -15.9843 -229.11 50.8694 -54.2792 88.0064 -199.77 -35.3472 -11.0227 GPRESSURE: 137920 -52.8281 -37.7355 -226.256 77.0179 10.7801 38.5697 -124.115 -10.1864 22.5721 PRESSAVG: 137920 -52.5265 6.42826 -141.822 35.0866 -84.7844 154.816 -113.029 77.1519 -20.1216 GPRESSAVG: 137920 -63.8236 2.11645 -145.542 40.2872 -79.9183 150.872 -118.604 78.8267 -14.4364 TIMING: 137920 CPU: 416.774, 0.00292991/step Wall: 416.774, 0.00292991/step, 6.5109e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 137920 707.1382 2045.2972 1976.7146 117.1155 -210018.5135 18430.5417 117.1920 0.0000 32607.4392 -154017.0750 284.7689 -186624.5142 -153927.4736 284.7191 -40.0097 -6.4920 550523.0186 -52.4775 -52.7261 PRESSURE: 137960 -189.134 -25.8457 -148.458 55.4626 -309.484 131.773 -119.718 85.2103 -57.9615 GPRESSURE: 137960 -141.562 -36.0726 -161.103 58.868 -294.906 45.3798 -132.776 130.874 -6.59154 PRESSAVG: 137960 63.2926 -99.7792 -152.679 -23.0749 -103.094 133.145 -112.848 25.557 53.2659 GPRESSAVG: 137960 68.2164 -103.213 -134.196 -24.5152 -104.539 130.596 -119.313 23.8162 49.456 TIMING: 137960 CPU: 416.892, 0.00297049/step Wall: 416.892, 0.00297049/step, 3.30054e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 137960 695.5284 2029.3823 1972.1452 109.7467 -209615.2303 18142.4890 112.1528 0.0000 32545.4203 -154008.3656 284.2273 -186553.7859 -153908.4664 285.0801 -185.5267 -147.6865 550828.7329 4.4883 4.3778 PRESSURE: 138000 190.484 -47.1051 5.55986 36.8851 -323.79 -116.906 -16.8324 -111.441 -32.3261 GPRESSURE: 138000 134.016 -1.63953 75.4483 85.2378 -252.451 -190.743 -63.2087 -43.8439 59.6399 PRESSAVG: 138000 50.2158 -139.696 -80.6036 -46.8568 -108.084 -53.9879 -74.5737 -72.7599 180.556 GPRESSAVG: 138000 48.3544 -139.04 -85.5217 -51.1603 -101.565 -47.119 -72.722 -70.2566 177.748 TIMING: 138000 CPU: 417.012, 0.00298571/step Wall: 417.012, 0.00298571/step, 0 hours remaining, 208.488281 MB of memory 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 709.3816 1987.0017 1972.8958 115.6721 -209968.1078 18406.2608 113.9115 0.0000 32603.4105 -154059.5739 284.7337 -186662.9844 -153972.4329 285.1943 -55.2109 -19.5983 550689.1103 40.8960 41.5126 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 193.612 -47.8116 4.01262 36.1782 -321.81 -117.12 -18.3796 -111.655 -36.2903 GPRESSURE: 138000 133.809 -1.72437 75.2799 85.1526 -253.452 -190.956 -63.3772 -44.0572 58.694 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 709.3816 1987.0017 1972.8958 115.6721 -209968.1076 18406.2608 113.9115 0.0000 32602.4486 -154060.5357 284.7253 -186662.9842 -153965.4881 284.7253 -54.8294 -20.3162 550689.1103 -54.8294 -20.3162 PRESSURE: 138040 -59.3296 -130.544 246.21 -101.079 -108.913 -19.5004 173.731 26.4587 -15.3073 GPRESSURE: 138040 -8.89647 -90.1621 242.947 -112.372 -92.0225 -49.6064 164.665 24.3973 25.3918 PRESSAVG: 138040 120.367 -130.726 86.7493 -73.8287 -102.976 -149.353 45.322 -113.812 -31.112 GPRESSAVG: 138040 119.395 -129.896 86.3634 -72.3079 -101.108 -150.672 40.6331 -113.805 -33.2245 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138040 CPU: 417.352, 0.00294652/step Wall: 417.352, 0.00294652/step, 0.000458347 hours remaining, 208.488281 MB of memory in use. ENERGY: 138040 727.0295 2036.8347 1952.7151 109.7054 -209945.1149 18432.6413 112.0346 0.0000 32549.7783 -154024.3760 284.2653 -186574.1543 -153929.1306 284.5510 -61.1833 -25.1757 550789.2506 -4.5739 -4.9793 PRESSURE: 138080 -315.14 -166.642 205.611 -159.035 -258.365 -250.068 162.34 -237.108 -387.879 GPRESSURE: 138080 -326.962 -128.487 207.693 -174.416 -190.412 -241.485 173.598 -261.611 -344.37 PRESSAVG: 138080 -47.2127 -93.7058 87.7986 -82.0648 45.7087 -126.088 20.4144 -94.3991 -33.9835 GPRESSAVG: 138080 -47.5907 -83.1016 73.7741 -88.6377 40.143 -125.679 42.5363 -102.346 -28.531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138080 CPU: 417.469, 0.00292503/step Wall: 417.469, 0.00292503/step, 0.000422504 hours remaining, 208.488281 MB of memory in use. ENERGY: 138080 769.8655 1997.9771 1994.8385 118.3850 -209544.6720 18057.1763 108.7705 0.0000 32501.9560 -153995.7031 283.8477 -186497.6590 -153902.3778 285.3584 -320.4613 -287.2480 551052.0266 -11.8292 -11.9929 PRESSURE: 138120 -35.4492 -178.209 164.856 -175.577 -341.256 -155.876 128.135 -250.018 -224.984 GPRESSURE: 138120 -21.916 -109.277 190.845 -208.326 -284.462 -80.5845 125.383 -249.33 -199.538 PRESSAVG: 138120 -105.835 -135.338 159.803 -127.61 -39.8868 -92.0312 120.058 -131.153 22.9188 GPRESSAVG: 138120 -99.6115 -140.445 171.603 -112.385 -36.1293 -92.5293 105.608 -122.234 12.7633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138120 CPU: 417.587, 0.00295503/step Wall: 417.587, 0.00295503/step, 0.000394004 hours remaining, 208.488281 MB of memory in use. ENERGY: 138120 704.7284 1986.8381 1961.4754 109.7525 -209622.7287 18260.6074 107.0633 0.0000 32510.4251 -153981.8385 283.9216 -186492.2636 -153885.2229 283.9739 -200.5630 -168.6384 551087.5729 -40.9343 -40.9925 PRESSURE: 138160 82.475 -33.7111 -88.7732 -57.1478 37.5968 -1.06725 -153.872 -56.6738 -278.285 GPRESSURE: 138160 72.2662 -55.4141 -18.752 -36.3955 61.0237 50.2719 -235.597 -191.031 -201.656 PRESSAVG: 138160 98.2582 -60.9175 73.2836 -81.0339 -0.278813 -29.6943 26.019 -108.207 -87.0398 GPRESSAVG: 138160 92.0605 -57.8974 71.404 -89.9266 -4.94489 -26.6429 28.5688 -113.865 -77.5266 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138160 CPU: 417.705, 0.00294538/step Wall: 417.705, 0.00294538/step, 0.000359991 hours remaining, 208.488281 MB of memory in use. ENERGY: 138160 705.3798 1986.7017 1991.9669 115.0665 -209933.4351 18455.5450 116.9196 0.0000 32636.7323 -153925.1234 285.0247 -186561.8556 -153831.4920 285.0197 -52.7376 -22.7888 550100.5619 3.6465 3.1964 PRESSURE: 138200 107.922 -96.8214 181.083 -67.154 -255.491 -31.7977 113.711 -38.7343 -84.4771 GPRESSURE: 138200 146.775 -89.5291 209.681 -108.519 -179.235 -98.7381 67.6352 39.1332 -106.179 PRESSAVG: 138200 112.702 -40.2501 120.08 -31.0928 -105.395 -30.0289 46.9099 -56.2389 -31.0444 GPRESSAVG: 138200 112.939 -37.74 117.195 -37.2916 -100.06 -34.9825 45.3546 -55.0562 -35.2838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138200 CPU: 417.823, 0.00295399/step Wall: 417.823, 0.00295399/step, 0.000328222 hours remaining, 208.488281 MB of memory in use. ENERGY: 138200 725.0356 1943.2563 1979.9572 110.1142 -210357.2912 18573.2680 124.6363 0.0000 33030.8077 -153870.2160 288.4663 -186901.0237 -153780.9021 285.6542 -77.3488 -46.2129 549885.9484 -7.9124 -7.4682 PRESSURE: 138240 94.6301 -24.9488 42.8193 10.7295 72.2547 -29.7104 59.8249 -35.9337 -356.918 GPRESSURE: 138240 130.014 17.3796 44.6284 39.5502 70.2323 -9.96844 100.173 -59.6146 -295.701 PRESSAVG: 138240 108.771 38.4429 142.26 74.1858 -36.0965 18.5113 100.95 -8.37607 -143.203 GPRESSAVG: 138240 104.206 39.2736 135.516 72.8828 -40.2207 18.3601 111.92 -5.5462 -133.503 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138240 CPU: 417.942, 0.00297091/step Wall: 417.942, 0.00297091/step, 0.000297091 hours remaining, 208.488281 MB of memory in use. ENERGY: 138240 719.7108 1977.9505 1985.4299 111.2863 -210158.9767 18596.6837 117.8645 0.0000 32853.6717 -153796.3792 286.9193 -186650.0509 -153704.3132 286.4714 -63.3443 -31.8185 550004.1947 -23.5093 -23.1727 PRESSURE: 138280 115.078 40.6032 -27.7402 86.5789 193.772 -59.4506 100.359 -18.677 31.7327 GPRESSURE: 138280 132.858 4.62251 -16.7179 101.69 245.025 1.57794 126.49 0.851067 59.4861 PRESSAVG: 138280 104.217 20.8885 -10.3729 57.9715 3.6767 48.033 71.11 76.0239 -121.036 GPRESSAVG: 138280 106.725 9.0129 0.333836 72.0634 2.50551 59.6729 70.8005 69.9398 -122.128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138280 CPU: 418.058, 0.00290931/step Wall: 418.058, 0.00290931/step, 0.000258606 hours remaining, 208.488281 MB of memory in use. ENERGY: 138280 682.8129 2033.0799 1980.7893 121.3952 -210140.3164 18652.0164 114.6253 0.0000 32762.9115 -153792.6859 286.1267 -186555.5974 -153697.9205 285.0993 113.5276 145.7898 549245.6131 -4.3807 -4.2993 PRESSURE: 138320 76.8765 -45.2714 -259.538 44.3029 227.153 147.044 -53.8007 148.322 -160.909 GPRESSURE: 138320 76.1543 -15.5969 -267.548 65.058 274.681 120.051 -57.9725 155.646 -103.454 PRESSAVG: 138320 79.8286 -75.4662 -206.276 -16.9865 63.6579 171.02 -32.7152 203.529 -137.512 GPRESSAVG: 138320 80.0474 -65.3359 -211.619 -34.3407 62.7654 167.237 -39.6999 215.313 -136.887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138320 CPU: 418.175, 0.00291808/step Wall: 418.175, 0.00291808/step, 0.000226962 hours remaining, 208.488281 MB of memory in use. ENERGY: 138320 718.7473 2003.3458 2012.0077 113.7556 -210013.8354 18363.0399 115.9856 0.0000 32829.5590 -153857.3945 286.7087 -186686.9535 -153763.7347 285.5520 47.7067 82.4606 548919.1262 1.9914 1.9752 PRESSURE: 138360 -1.9944 -122.428 -100.402 -63.6304 93.9863 199.994 24.8001 174.319 35.8513 GPRESSURE: 138360 36.9466 -143.268 -119.086 -40.5924 153.323 112.567 50.7125 276.98 22.0078 PRESSAVG: 138360 -23.2185 -37.4075 -111.627 49.8904 91.9924 105.189 53.184 80.8786 -32.7272 GPRESSAVG: 138360 -17.9783 -46.4474 -107.686 58.8411 95.3324 96.989 55.4532 80.4651 -40.5342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138360 CPU: 418.294, 0.00296128/step Wall: 418.294, 0.00296128/step, 0.000197419 hours remaining, 208.488281 MB of memory in use. ENERGY: 138360 725.9205 1998.2729 1979.3876 117.0797 -209901.8852 18394.1846 114.2556 0.0000 32742.7492 -153830.0352 285.9506 -186572.7844 -153745.7766 285.7479 42.6144 70.7590 549574.3499 12.0156 12.2733 PRESSURE: 138400 -22.7878 -12.1424 -148.423 -15.4768 225.278 123.209 -65.3196 68.8301 -234.816 GPRESSURE: 138400 -24.3701 38.5177 -175.659 20.4327 249.85 83.6329 -27.9379 72.3213 -168.422 PRESSAVG: 138400 -82.9815 -79.2917 -213.567 -68.4172 196.427 134.037 -118.237 122.317 -54.4796 GPRESSAVG: 138400 -83.7326 -79.7731 -212.787 -70.4396 197.765 142.624 -111.426 111.078 -54.6245 TIMING: 138400 CPU: 418.41, 0.00292293/step Wall: 418.41, 0.00292293/step, 0.000162385 hours remaining, 208.488281 MB of memory 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 732.9585 1993.5692 1976.4383 106.2577 -210240.0599 18602.1248 119.1311 0.0000 32865.2728 -153844.3074 287.0206 -186709.5802 -153752.6127 286.9624 -10.7754 19.0195 550174.2638 19.6553 19.8027 PRESSURE: 138440 49.9431 2.77992 26.432 33.5299 -97.9036 72.0195 64.5544 26.0381 -140.896 GPRESSURE: 138440 51.7932 -1.86368 6.66889 -20.9004 -56.5745 42.9117 72.6659 60.7371 -88.672 PRESSAVG: 138440 -84.8567 22.7716 -77.554 34.0004 111.904 89.0505 -4.32452 28.9678 14.1275 GPRESSAVG: 138440 -84.0831 28.2351 -75.0073 33.0493 110.931 85.575 -19.1608 25.5847 13.8171 TIMING: 138440 CPU: 418.527, 0.0029039/step Wall: 418.527, 0.0029039/step, 0.000129062 hours remaining, 208.488281 MB of memory in use. ENERGY: 138440 727.4111 2015.0933 1961.1708 105.9393 -210214.3207 18687.4722 114.5744 0.0000 32861.5338 -153741.1257 286.9879 -186602.6595 -153651.0764 287.0092 -62.9521 -31.1511 550916.6058 13.7248 13.5548 PRESSURE: 138480 -97.0633 44.2842 110.051 89.0859 -152.344 37.0232 -15.2408 -13.7219 15.3421 GPRESSURE: 138480 -90.3689 90.5345 182.783 126.808 -127.837 48.2424 -30.8426 -51.68 75.0686 PRESSAVG: 138480 -68.2551 -19.2724 -38.9725 28.7971 68.4999 24.2337 -88.4475 -26.4147 17.6392 GPRESSAVG: 138480 -72.0072 -26.3412 -34.3615 39.0775 69.4947 17.6657 -80.2723 -15.7068 18.4852 TIMING: 138480 CPU: 418.643, 0.00290725/step Wall: 418.643, 0.00290725/step, 9.69084e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 138480 679.8022 1971.5006 1980.4668 103.5042 -209631.4871 18267.4920 110.3169 0.0000 32769.3135 -153749.0908 286.1826 -186518.4044 -153652.7008 286.2603 -78.0216 -47.7124 550404.9625 5.9613 5.3242 PRESSURE: 138520 -45.0248 47.7812 176.278 47.4233 -274.377 -41.6963 21.2868 -78.9642 -145.819 GPRESSURE: 138520 13.811 42.5541 227.93 104.218 -227.341 -97.2753 46.0718 6.15579 -148.884 PRESSAVG: 138520 22.9344 31.9702 197.718 48.2655 -101.147 52.2783 53.6792 5.69148 68.8191 GPRESSAVG: 138520 27.7493 47.4891 184.429 34.717 -101.858 57.4017 63.6653 12.5726 66.9084 TIMING: 138520 CPU: 418.759, 0.00290407/step Wall: 418.759, 0.00290407/step, 6.45349e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 138520 707.7153 2031.0941 1978.0163 106.1520 -209660.7512 18276.1595 110.6814 0.0000 32592.7322 -153858.2005 284.6404 -186450.9327 -153760.2041 285.0840 -155.0737 -120.8046 551117.8929 -3.1312 -2.4001 PRESSURE: 138560 65.9357 -74.5235 -90.147 -135.631 -239.266 -102.333 -174.972 -48.3219 156.496 GPRESSURE: 138560 65.2526 -102.6 -110.364 -131.954 -130.142 -19.086 -221.811 -99.7045 150.436 PRESSAVG: 138560 -5.46491 7.11842 114.545 -27.7023 -116.643 2.00141 -10.0223 -3.2921 -13.8661 GPRESSAVG: 138560 -6.5706 -5.20539 113.692 -23.157 -117.687 1.26593 -19.8617 -11.0114 -11.693 TIMING: 138560 CPU: 418.875, 0.00289218/step Wall: 418.875, 0.00289218/step, 3.21353e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 138560 741.3532 2005.7138 1956.3182 121.2952 -209908.2070 18503.6934 101.6981 0.0000 32593.4275 -153884.7076 284.6465 -186478.1351 -153792.6314 285.1092 -5.6112 28.5153 549625.0430 -45.3247 -45.3170 PRESSURE: 138600 -135.639 -3.44373 9.58506 -88.4183 -176.412 -61.0776 -10.8077 109.555 -263.293 GPRESSURE: 138600 -107.29 -19.7814 -50.4731 -37.9622 -150.331 -42.4934 -0.771115 84.9874 -228.402 PRESSAVG: 138600 -67.1662 51.0778 -6.63326 -30.1373 24.525 -113.313 -55.3182 5.19429 119.418 GPRESSAVG: 138600 -65.3593 56.8402 -9.49892 -23.6937 26.2642 -124.198 -55.2811 17.8382 116.293 TIMING: 138600 CPU: 418.992, 0.00291909/step Wall: 418.992, 0.00291909/step, 0 hours remaining, 208.488281 MB of memory in use. ENERGY: 138600 732.4350 1981.5466 1967.1099 105.3244 -209628.7390 18198.5667 106.3387 0.0000 32637.4410 -153899.9767 285.0309 -186537.4177 -153807.1071 285.3610 -191.7815 -162.0076 550321.7458 25.5921 25.7326 TCL: Setting parameter langevintemp to 290 TCL: Setting parameter langevinpistontemp to 290 TCL: Running for 600 steps PRESSURE: 138600 -135.315 -4.86149 7.60716 -89.8364 -178.504 -60.6268 -12.7857 110.005 -267.92 GPRESSURE: 138600 -106.822 -19.9329 -50.9714 -38.1139 -150.984 -42.2269 -1.26947 85.2538 -228.592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 138600 732.4350 1981.5466 1967.1099 105.3244 -209628.7389 18198.5667 106.3387 0.0000 32636.4587 -153900.9589 285.0223 -186537.4176 -153807.4460 285.0223 -193.9130 -162.1327 550321.7458 -193.9130 -162.1327 PRESSURE: 138640 -291.27 16.2446 -106.566 -15.511 -385.761 -137.937 -67.5834 -50.2291 -335.36 GPRESSURE: 138640 -253.51 -29.3492 -123.463 -48.0766 -360.083 -152.347 -70.5793 -39.7443 -291.188 PRESSAVG: 138640 28.5055 61.9102 -79.4578 6.59791 99.7143 -151.255 -71.9341 -4.87226 -43.5812 GPRESSAVG: 138640 30.1685 56.9018 -60.8797 9.59587 93.4474 -144.466 -83.1302 -22.0812 -40.066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138640 CPU: 419.116, 0.00293977/step Wall: 419.116, 0.00293977/step, 0.000457297 hours remaining, 208.488281 MB of memory in use. ENERGY: 138640 751.5879 2019.2011 1969.3529 118.9181 -209581.0484 18175.5164 109.3683 0.0000 32662.7333 -153774.3703 285.2518 -186437.1036 -153674.2708 285.7961 -337.4636 -301.5938 551289.8327 28.2129 27.8500 PRESSURE: 138680 -471.463 -77.1073 -269.729 -65.983 -47.2645 -161.76 -193.561 -101.6 -387.782 GPRESSURE: 138680 -392.118 -101.78 -152.689 -7.34244 -21.2992 -140.219 -158.742 -144.546 -393.435 PRESSAVG: 138680 -105.479 -16.9762 -191.183 -31.5817 67.9367 -37.9435 -115.312 17.7724 -75.8592 GPRESSAVG: 138680 -104.745 -5.38326 -197.028 -44.7911 65.0481 -34.6474 -116.733 17.7515 -74.7424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138680 CPU: 419.233, 0.00292434/step Wall: 419.233, 0.00292434/step, 0.000422404 hours remaining, 208.488281 MB of memory in use. ENERGY: 138680 701.2728 2031.0846 1959.3547 110.6420 -209423.3739 18037.1834 117.1980 0.0000 32737.5425 -153729.0959 285.9051 -186466.6384 -153636.7316 285.6514 -302.1697 -268.9506 550381.9691 -37.8005 -38.1466 PRESSURE: 138720 -45.3492 13.6214 -79.382 88.8312 83.5018 85.4852 41.069 160.215 -240.914 GPRESSURE: 138720 10.1603 50.9284 -112.621 -47.7278 76.2978 -0.780674 131.682 202.532 -182.703 PRESSAVG: 138720 -37.2231 -36.5259 -126.802 12.2042 115.479 5.17968 -41.6782 62.4197 -93.1541 GPRESSAVG: 138720 -38.6528 -54.6954 -138.101 20.4793 120.497 8.352 -23.05 64.1968 -95.7748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138720 CPU: 419.35, 0.00292172/step Wall: 419.35, 0.00292172/step, 0.000389563 hours remaining, 208.488281 MB of memory in use. ENERGY: 138720 715.8345 2001.3531 1948.9483 112.4364 -209699.9717 18320.7530 123.9749 0.0000 32852.7780 -153623.8936 286.9115 -186476.6715 -153528.3520 285.8090 -67.5870 -32.0815 550155.9766 -4.9661 -4.6436 PRESSURE: 138760 -45.3092 -156.193 -2.21267 -69.5796 -25.0596 21.9143 118.034 179.783 -228.05 GPRESSURE: 138760 -41.0488 -126.22 44.1724 -61.0699 -40.7888 6.07966 68.6741 206.658 -119.828 PRESSAVG: 138760 -126.519 -31.5532 -73.2024 61.8265 136.7 -38.6189 52.0811 86.0062 -51.4453 GPRESSAVG: 138760 -131.412 -12.0361 -54.8107 47.7799 134.15 -39.1415 43.6675 83.423 -44.8912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138760 CPU: 419.466, 0.00292027/step Wall: 419.466, 0.00292027/step, 0.000356922 hours remaining, 208.488281 MB of memory in use. ENERGY: 138760 736.3492 1975.3820 1981.3183 100.2352 -209496.5797 18182.4666 119.5520 0.0000 32818.4266 -153582.8499 286.6115 -186401.2765 -153493.0225 286.2749 -99.4729 -67.2218 549808.6353 -13.7548 -14.0513 PRESSURE: 138800 -140.266 207.806 -91.8213 266.94 80.635 -42.3297 -4.18976 49.3062 148.446 GPRESSURE: 138800 -69.8081 158.902 -134.057 239.768 68.1991 -146.56 69.366 91.2827 198.869 PRESSAVG: 138800 -4.57988 47.8806 -55.5566 110.259 -142.293 -112.118 40.312 23.2988 258.257 GPRESSAVG: 138800 -5.83023 37.8729 -59.8931 119.231 -143.938 -116.461 39.2088 22.9648 260.307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138800 CPU: 419.583, 0.00290587/step Wall: 419.583, 0.00290587/step, 0.000322874 hours remaining, 208.488281 MB of memory 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 715.1041 2005.9514 1967.9721 113.6514 -209946.8566 18476.5343 117.4863 0.0000 32985.3804 -153564.7766 288.0695 -186550.1570 -153475.3814 286.1577 29.6051 65.7533 550180.4708 37.1282 36.8463 PRESSURE: 138840 -13.9544 -29.8741 118.336 -5.31686 24.7548 47.5579 80.6824 54.8241 130.064 GPRESSURE: 138840 42.607 -87.1862 116.163 79.9527 19.5877 26.6434 39.5336 1.91679 187.927 PRESSAVG: 138840 -101.068 79.8242 166.338 122.159 41.7026 -79.4583 201.885 -31.7128 13.2249 GPRESSAVG: 138840 -93.586 74.1934 159.11 126.939 43.5652 -76.254 194.315 -27.9906 4.64761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138840 CPU: 419.7, 0.00292144/step Wall: 419.7, 0.00292144/step, 0.000292144 hours remaining, 208.488281 MB of memory in use. ENERGY: 138840 733.9071 2021.1834 1967.1027 128.7055 -210057.5817 18667.1016 109.9661 0.0000 32842.4830 -153587.1323 286.8216 -186429.6153 -153502.8003 287.1440 46.9549 83.3739 550572.7864 -15.3802 -15.1244 PRESSURE: 138880 -54.367 8.8642 186.775 -32.9195 -429.99 -78.719 80.2413 -155.808 -34.7038 GPRESSURE: 138880 -37.4093 -0.859955 195.058 -12.5588 -384.312 -97.0011 114.629 -187.568 -4.44251 PRESSAVG: 138880 54.507 53.592 92.4299 44.9726 -42.5516 -80.5003 16.9908 -125.246 17.5351 GPRESSAVG: 138880 45.2249 55.9639 90.928 39.3159 -39.1439 -82.2447 27.0796 -124.038 21.0001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138880 CPU: 419.817, 0.00293571/step Wall: 419.817, 0.00293571/step, 0.000260952 hours remaining, 208.488281 MB of memory in use. ENERGY: 138880 712.6008 2017.6586 1975.4571 95.2222 -209543.0951 18316.4942 115.8246 0.0000 32695.0344 -153614.8032 285.5339 -186309.8377 -153529.6863 286.1528 -173.0203 -142.0547 552044.1783 9.8302 9.0270 PRESSURE: 138920 125.81 -212.214 181.45 -254.697 -218.528 189.411 20.9532 44.9368 -123.061 GPRESSURE: 138920 92.5838 -121.834 152.714 -289.845 -145.859 179.157 -11.4546 77.3653 -43.7708 PRESSAVG: 138920 -16.0534 -43.0522 146.522 -85.0975 -122.837 -8.59095 11.8072 -117.318 -31.1556 GPRESSAVG: 138920 -17.7833 -45.1089 151.373 -83.6556 -117.017 -12.2383 9.76238 -105.704 -34.3545 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138920 CPU: 419.935, 0.00294494/step Wall: 419.935, 0.00294494/step, 0.000229051 hours remaining, 208.488281 MB of memory in use. ENERGY: 138920 715.3151 2001.8721 1966.7630 106.2321 -209811.7602 18357.4874 116.1559 0.0000 32891.6844 -153656.2502 287.2513 -186547.9346 -153561.7412 286.3197 -71.9264 -32.3485 550924.5146 -56.6820 -56.3851 PRESSURE: 138960 -66.7805 -43.8739 102.201 -126.228 320.659 207.004 -135.796 39.5373 186.748 GPRESSURE: 138960 -69.732 -86.4141 96.341 -91.1418 342.716 118.609 -168.139 -14.0242 265.763 PRESSAVG: 138960 -13.2069 -48.5744 119.92 -112.34 91.5302 156.811 -78.8339 0.779467 -28.1155 GPRESSAVG: 138960 -9.18932 -33.814 113.665 -114.86 87.972 162.587 -82.3365 -9.28176 -28.5201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138960 CPU: 420.051, 0.00291794/step Wall: 420.051, 0.00291794/step, 0.00019453 hours remaining, 208.488281 MB of memory in use. ENERGY: 138960 721.1848 2048.8124 1962.7828 114.6370 -210041.7084 18721.2463 121.4293 0.0000 32711.7532 -153639.8626 285.6799 -186351.6158 -153542.5724 286.7275 146.8754 179.5824 550844.6422 16.7359 16.7542 PRESSURE: 139000 51.2989 96.1806 359.012 -14.3387 -268.682 137.166 97.0473 -27.1312 85.1595 GPRESSURE: 139000 33.3907 154.191 341.652 -132.735 -246.152 147.694 53.8679 -108.53 178.364 PRESSAVG: 139000 -110.661 5.18498 210.386 -90.0488 15.0673 147.853 -47.9878 -29.1607 93.096 GPRESSAVG: 139000 -107.809 -3.62312 216.024 -84.3209 11.5191 152.432 -47.5393 -28.2469 93.9168 TIMING: 139000 CPU: 420.172, 0.00302461/step Wall: 420.172, 0.00302461/step, 0.000168034 hours remaining, 208.488281 MB of memory in use. ENERGY: 139000 686.7915 2040.4454 1961.3845 113.1156 -209666.8963 18438.2865 119.0700 0.0000 32720.8023 -153587.0005 285.7589 -186307.8028 -153493.7125 286.4680 -44.0745 -11.4656 551968.8378 -0.8324 -0.7911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 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: 139040 -186.048 193.046 94.353 69.5129 -8.78586 238.262 -147.856 146.21 104.155 GPRESSURE: 139040 -146.999 211.74 33.7082 123.423 66.6015 216.87 -147.471 143.92 91.011 PRESSAVG: 139040 -46.3895 53.751 112.368 -66.6787 26.3933 262.233 -157.402 119.985 -23.0044 GPRESSAVG: 139040 -45.8044 60.9151 109.254 -71.8893 29.2557 260.709 -152.709 121.644 -26.0056 TIMING: 139040 CPU: 420.422, 0.00622989/step Wall: 420.422, 0.00622989/step, 0.000276884 hours remaining, 208.488281 MB of memory in use. ENERGY: 139040 707.6018 1991.3338 1953.8867 110.8443 -209642.3471 18415.0548 117.6680 0.0000 32779.5762 -153566.3815 286.2722 -186345.9577 -153475.7410 285.2459 -30.2263 3.5377 552062.6063 -14.3335 -14.1848 PRESSURE: 139080 -174.769 143.698 76.8199 71.9112 -114.191 -39.0654 -125.965 52.1409 -172.035 GPRESSURE: 139080 -172.268 103.904 214.99 130.109 -44.8416 19.8213 -149.167 78.5604 -146.44 PRESSAVG: 139080 2.87161 131.621 194.531 31.9272 -47.0416 105.504 -8.40018 102.042 159.147 GPRESSAVG: 139080 -3.11183 131.333 198.795 34.1981 -45.9501 105.895 -8.92786 94.1537 163.898 TIMING: 139080 CPU: 420.538, 0.00291843/step Wall: 420.538, 0.00291843/step, 9.7281e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 139080 688.1750 1998.8412 1989.4317 109.0436 -209394.1621 18210.2649 109.5951 0.0000 32756.8906 -153531.9199 286.0741 -186288.8105 -153443.5362 286.2187 -153.6650 -121.1831 552113.4809 38.3256 38.2786 PRESSURE: 139120 -121.285 51.4749 -2.74171 22.159 -201.532 -180.54 -103.921 -10.4332 -16.2496 GPRESSURE: 139120 -72.839 12.1875 13.6657 33.813 -139.072 -182.128 -62.1464 52.1071 -35.6604 PRESSAVG: 139120 -18.311 97.8048 94.6504 52.7039 -165.742 -38.429 -56.961 108.757 96.1598 GPRESSAVG: 139120 -11.5108 89.245 82.1708 58.9458 -162.369 -38.5 -50.1952 109.056 86.2763 TIMING: 139120 CPU: 420.656, 0.00293575/step Wall: 420.656, 0.00293575/step, 6.5239e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 139120 689.8624 2025.7297 2001.6270 99.2830 -209520.8458 18240.9993 120.0946 0.0000 32823.6419 -153519.6078 286.6570 -186343.2497 -153426.0892 285.9487 -113.0222 -82.5236 551384.0923 -29.2978 -29.2012 PRESSURE: 139160 -160.3 113.128 128.509 44.4739 195.819 -92.2757 42.8655 44.0131 4.56273 GPRESSURE: 139160 -95.3843 29.2625 139.707 57.8587 255.02 -140.874 87.2712 117.195 -9.89959 PRESSAVG: 139160 27.7577 63.0465 76.6561 25.2581 -2.65893 -181.808 -4.86957 -4.78214 -93.7496 GPRESSAVG: 139160 24.8346 54.4278 90.555 22.42 -3.75916 -185.671 -11.157 2.40503 -88.4141 TIMING: 139160 CPU: 420.773, 0.00293168/step Wall: 420.773, 0.00293168/step, 3.25742e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 139160 682.3506 2051.4478 1997.1408 119.3957 -209898.2191 18426.5572 117.2336 0.0000 32880.6943 -153623.3991 287.1553 -186504.0934 -153530.4997 286.0887 13.3606 49.9122 550467.0723 -22.8836 -22.4462 PRESSURE: 139200 -28.492 -6.23109 103.776 -106.311 82.8828 -9.10886 -20.7133 20.7062 -145.061 GPRESSURE: 139200 32.0991 62.9281 79.803 -153.983 99.1066 -92.9262 106.925 7.97333 -108.528 PRESSAVG: 139200 -114.446 54.2789 102.243 -40.5197 171.667 -181.167 -13.1313 -98.9348 19.3285 GPRESSAVG: 139200 -109.315 74.3979 91.4466 -40.4907 167.477 -182.455 -18.8768 -103.919 19.2794 TIMING: 139200 CPU: 420.891, 0.00294231/step Wall: 420.891, 0.00294231/step, 0 hours remaining, 208.488281 MB of memory 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 705.5490 1980.0966 1999.8206 114.9320 -209586.7498 18329.9010 117.0818 0.0000 32671.3214 -153668.0474 285.3268 -186339.3689 -153576.6278 285.9349 -30.2236 7.5593 550068.8110 25.5163 25.8139 TCL: Setting parameter langevintemp to 291 TCL: Setting parameter langevinpistontemp to 291 TCL: Running for 600 steps PRESSURE: 139200 -27.338 -4.72983 102.222 -104.809 91.9132 -6.79404 -22.2668 23.0208 -148.493 GPRESSURE: 139200 32.277 63.3673 79.9153 -153.543 99.9251 -92.7005 107.038 8.19871 -109.624 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 705.5490 1980.0966 1999.8206 114.9320 -209586.7495 18329.9010 117.0818 0.0000 32670.3457 -153669.0229 285.3183 -186339.3686 -153577.9849 285.3183 -27.9725 7.5260 550068.8110 -27.9725 7.5260 PRESSURE: 139240 -224.484 55.2337 235.408 2.2334 35.762 -84.2348 114.827 -151.682 -351.524 GPRESSURE: 139240 -258.351 38.7048 290.902 -49.3029 75.6403 -82.7449 115.658 -101.853 -261.101 PRESSAVG: 139240 3.41943 136.456 29.8891 47.455 147.611 -55.8047 -95.7294 -90.9143 -89.7271 GPRESSAVG: 139240 -2.48654 131.544 32.4482 45.3481 152.217 -55.6852 -94.467 -88.5394 -89.3487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139240 CPU: 421.015, 0.0029309/step Wall: 421.015, 0.0029309/step, 0.000455918 hours remaining, 208.488281 MB of memory in use. ENERGY: 139240 692.9606 1992.5901 1951.4907 122.6203 -209618.4487 18403.3233 114.7227 0.0000 32838.7804 -153501.9606 286.7892 -186340.7410 -153416.5778 286.5852 -180.0821 -147.9372 551162.3209 20.4345 20.1273 PRESSURE: 139280 37.671 -29.1762 -72.3932 30.1245 57.1934 282.593 -163.049 176.795 93.7701 GPRESSURE: 139280 54.6381 52.3249 -84.6244 23.0194 144.089 248.538 -208.195 178.068 97.38 PRESSAVG: 139280 12.4018 -61.0862 99.8341 -53.9586 54.392 105.258 -8.55834 8.36218 -86.7384 GPRESSAVG: 139280 14.2971 -66.2494 98.7559 -61.0536 52.2974 100.377 -8.623 11.777 -86.7424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139280 CPU: 421.134, 0.00298612/step Wall: 421.134, 0.00298612/step, 0.000431329 hours remaining, 208.488281 MB of memory in use. ENERGY: 139280 726.2435 2011.3647 1968.5849 109.7199 -209968.7929 18707.3323 119.1259 0.0000 32846.2200 -153480.2018 286.8542 -186326.4218 -153383.8338 286.7750 62.8782 98.7024 551208.8508 -6.6482 -6.7160 PRESSURE: 139320 -279.052 -198.44 -8.36682 -110.796 89.7796 265.27 -24.01 131.353 -55.5193 GPRESSURE: 139320 -220.489 -307.334 57.7188 -15.4667 57.6638 299.953 -102.407 165.543 33.078 PRESSAVG: 139320 -8.72053 -126.623 19.4552 -41.7068 20.1986 240.03 -33.3087 130.205 -38.4215 GPRESSAVG: 139320 -1.9037 -123.849 27.8321 -36.1276 12.9101 228.032 -41.8196 142.596 -37.7185 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139320 CPU: 421.251, 0.00292794/step Wall: 421.251, 0.00292794/step, 0.000390392 hours remaining, 208.488281 MB of memory in use. ENERGY: 139320 740.4004 2004.4690 1981.5357 118.1977 -209708.3773 18481.4389 112.0910 0.0000 32852.7321 -153417.5126 286.9111 -186270.2447 -153322.1705 286.6843 -81.5973 -43.2489 551449.6666 -8.9811 -8.9040 PRESSURE: 139360 -67.4472 -160.35 -30.6385 -93.276 -108.403 161.433 -8.2267 72.3766 46.4526 GPRESSURE: 139360 -4.70428 -313.448 -28.8668 85.8812 -65.7366 82.3455 7.95661 31.6182 58.1654 PRESSAVG: 139360 -33.1625 -109.054 24.1025 -25.532 73.175 191.439 28.2479 82.6757 -18.8427 GPRESSAVG: 139360 -46.7618 -114.62 23.9254 -15.5265 81.2937 204.818 34.2523 72.5893 -12.8216 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139360 CPU: 421.369, 0.00294899/step Wall: 421.369, 0.00294899/step, 0.000360432 hours remaining, 208.488281 MB of memory in use. ENERGY: 139360 696.9045 1999.2180 1988.0461 106.8661 -209329.8352 18329.1906 105.6048 0.0000 32742.3242 -153361.6810 285.9469 -186104.0052 -153270.1083 286.6225 -43.1326 -4.0918 551584.4826 7.0566 7.2368 PRESSURE: 139400 -227.379 70.5603 -66.4571 28.3643 9.93223 130.421 -52.3457 63.214 -59.8623 GPRESSURE: 139400 -164.609 47.1924 -69.2679 -14.1101 -10.2097 196.634 -72.0556 114.805 6.67066 PRESSAVG: 139400 -41.9974 -124.034 21.8736 -113.39 -98.6751 221.05 40.0368 115.545 57.7607 GPRESSAVG: 139400 -39.7179 -121.204 13.9462 -124.398 -100.081 222.205 41.665 109.465 56.9378 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139400 CPU: 421.488, 0.00296539/step Wall: 421.488, 0.00296539/step, 0.000329487 hours remaining, 208.488281 MB of memory in use. ENERGY: 139400 712.7646 2032.6147 1980.0661 117.9599 -209432.8131 18484.1538 107.7377 0.0000 32579.8748 -153417.6416 284.5281 -185997.5164 -153321.8779 285.9043 -92.4365 -56.0495 552629.2851 -27.6372 -27.6204 PRESSURE: 139440 42.0942 194.403 -121.598 64.0351 -40.0088 197.289 -88.363 287.999 407.721 GPRESSURE: 139440 73.7279 241.975 -128.472 32.0391 -21.7483 192.608 -94.7297 369.08 453.473 PRESSAVG: 139440 -22.6863 179.448 -33.1371 85.9403 -39.76 148.261 -13.6053 169.813 161.939 GPRESSAVG: 139440 -21.1998 181.725 -20.6888 85.384 -36.1354 149.795 -13.9191 181.66 156.833 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139440 CPU: 421.605, 0.00292874/step Wall: 421.605, 0.00292874/step, 0.000292874 hours remaining, 208.488281 MB of memory in use. ENERGY: 139440 730.0485 2049.3213 1983.3719 116.2649 -209923.7974 18844.0014 115.8819 0.0000 32654.7086 -153430.1989 285.1817 -186084.9075 -153330.0119 286.1329 136.6022 168.4841 551775.9902 33.1644 33.1658 PRESSURE: 139480 -195.126 176.604 -168.202 37.2626 -300.365 -136.321 -59.4074 -34.0223 127.679 GPRESSURE: 139480 -178.5 182.759 -112.821 -14.4238 -265.91 -157.962 -112.075 8.9455 169.578 PRESSAVG: 139480 -31.5626 100.901 -10.3744 -38.0556 -83.4896 -112.845 56.934 -14.688 317.808 GPRESSAVG: 139480 -27.2708 105.688 -17.1672 -40.5983 -89.2176 -116.855 54.7137 -22.9584 318.633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139480 CPU: 421.721, 0.00290288/step Wall: 421.721, 0.00290288/step, 0.000258033 hours remaining, 208.488281 MB of memory in use. ENERGY: 139480 675.3968 2020.2851 1971.6217 103.3236 -209221.5163 18172.9312 114.5109 0.0000 32724.1249 -153439.3221 285.7879 -186163.4470 -153345.4977 286.3405 -122.6041 -91.6108 551461.4095 67.5852 67.3816 PRESSURE: 139520 -344.494 2.29209 -3.05956 -88.9126 -33.1003 -51.0685 199.621 -5.40119 -155.196 GPRESSURE: 139520 -260.643 75.2976 -103.669 -114.679 -4.65673 9.06602 194.486 -29.8393 -156.062 PRESSAVG: 139520 -71.9755 203.302 -67.2934 74.2558 -207.099 -75.7594 91.9338 7.64362 168.655 GPRESSAVG: 139520 -80.4991 195.346 -62.5148 80.1547 -202.594 -74.0276 96.6179 10.9149 171.949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139520 CPU: 421.837, 0.00290397/step Wall: 421.837, 0.00290397/step, 0.000225865 hours remaining, 208.488281 MB of memory in use. ENERGY: 139520 697.5495 2068.1326 1962.5486 101.3318 -209236.5165 18104.7616 114.2614 0.0000 32829.9719 -153357.9592 286.7123 -186187.9310 -153264.6394 286.4794 -177.5969 -140.4541 551618.1575 -36.8064 -37.0479 PRESSURE: 139560 83.7483 -280.044 -301.903 -273.96 -70.683 -158.079 -178.173 -44.8603 -142.466 GPRESSURE: 139560 65.0173 -270.082 -261.597 -268.047 -35.0554 -174.203 -194.084 -82.6444 -68.8726 PRESSAVG: 139560 -92.4776 -61.6844 -176.971 -95.3317 63.884 -51.4767 -15.1281 18.0201 56.826 GPRESSAVG: 139560 -89.8478 -59.7138 -191.028 -91.6785 66.5028 -52.5013 -4.86785 20.368 50.5555 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139560 CPU: 421.954, 0.00292513/step Wall: 421.954, 0.00292513/step, 0.000195009 hours remaining, 208.488281 MB of memory in use. ENERGY: 139560 685.2695 2022.0471 1973.1036 107.2520 -209683.2642 18479.6955 102.7043 0.0000 32942.4671 -153370.7250 287.6948 -186313.1920 -153276.0505 286.6524 -43.1337 -12.9702 551030.5150 9.4108 9.0701 PRESSURE: 139600 475.309 31.1871 111.694 95.9323 111.449 -34.8724 140.114 12.2084 -64.0446 GPRESSURE: 139600 572.734 49.5162 158.343 -5.47056 131.325 -87.2074 100.895 47.6094 -78.1031 PRESSAVG: 139600 237.133 -51.911 -109.927 -7.9335 -49.8229 96.6349 -42.5663 181.67 -157.186 GPRESSAVG: 139600 243.61 -59.218 -101.806 -8.91842 -54.9358 91.7469 -58.9902 179.798 -157.321 TIMING: 139600 CPU: 422.07, 0.00288576/step Wall: 422.07, 0.00288576/step, 0.00016032 hours remaining, 208.488281 MB of memory 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 675.8913 2010.6017 1973.5298 106.1371 -209841.7598 18751.9980 116.8004 0.0000 32839.7066 -153367.0948 286.7973 -186206.8014 -153272.4480 286.3733 174.2379 208.6522 550556.5522 10.0413 10.4512 PRESSURE: 139640 132.999 122.253 296.748 200.244 54.4821 110.46 325.214 94.3709 -199.003 GPRESSURE: 139640 175.117 130.685 247.225 216.399 50.9267 84.0268 352.05 142.296 -126.56 PRESSAVG: 139640 165.97 -46.1355 132.964 37.695 -40.6756 -2.33805 168.61 5.58883 -64.5558 GPRESSAVG: 139640 164.701 -42.6782 126.642 39.1541 -37.1766 5.74848 186.375 5.61769 -65.6603 TIMING: 139640 CPU: 422.186, 0.00291957/step Wall: 422.186, 0.00291957/step, 0.000129758 hours remaining, 208.488281 MB of memory in use. ENERGY: 139640 729.8527 2037.0626 1953.5587 111.9963 -209973.1634 18707.9739 122.0236 0.0000 32986.5811 -153324.1145 288.0800 -186310.6956 -153229.5259 287.3458 -3.8407 33.1612 550809.3457 20.2463 20.6215 PRESSURE: 139680 -192.392 -22.0198 271.964 -43.1243 -204.868 41.9316 238.181 73.7121 -133.845 GPRESSURE: 139680 -115.648 -51.2938 236.095 -38.3188 -166.362 -36.7468 236.337 118.967 -145.331 PRESSAVG: 139680 91.0562 33.728 156.211 60.6215 -5.72545 135.686 131.819 133.405 -104.821 GPRESSAVG: 139680 89.1875 33.2008 157.888 58.7637 -5.70064 131.408 123.695 131.854 -103.52 TIMING: 139680 CPU: 422.303, 0.00292488/step Wall: 422.303, 0.00292488/step, 9.74959e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 139680 713.2564 1951.8829 1961.9654 112.4340 -209712.9039 18557.1092 128.0296 0.0000 33028.5921 -153259.6344 288.4469 -186288.2265 -153154.3805 288.2505 -177.0350 -142.4470 552031.8613 -6.4968 -6.6779 PRESSURE: 139720 99.4158 144.441 202.288 76.0904 -111.142 16.6127 81.9144 52.9768 42.7315 GPRESSURE: 139720 97.1438 146.87 202.326 18.5498 -80.6682 14.9773 62.7939 -8.64397 116.044 PRESSAVG: 139720 54.3776 42.5543 263.694 -3.14354 -69.9226 84.8418 201.098 139.745 -150.414 GPRESSAVG: 139720 52.8654 49.4325 268.664 -13.9519 -70.9463 88.7603 195.226 135.24 -146.943 TIMING: 139720 CPU: 422.421, 0.0029374/step Wall: 422.421, 0.0029374/step, 6.52755e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 139720 709.1260 1998.7436 1989.9626 110.5720 -209702.3914 18679.5596 118.4635 0.0000 32972.1493 -153123.8148 287.9540 -186095.9641 -153032.3639 286.9150 10.3352 44.1733 551890.7147 -55.3195 -55.0081 PRESSURE: 139760 -156.424 104.569 149.451 47.1924 14.4944 113.787 3.29646 125.868 -0.277541 GPRESSURE: 139760 -112.263 141.684 184.449 -12.4404 62.0799 109.862 5.18584 25.031 24.2759 PRESSAVG: 139760 -137.762 70.3268 219.276 3.96768 -25.864 24.0759 70.2162 55.8944 159.488 GPRESSAVG: 139760 -135.24 65.0537 219.839 7.30333 -27.1395 20.7808 65.0424 66.2438 156.517 TIMING: 139760 CPU: 422.537, 0.00290356/step Wall: 422.537, 0.00290356/step, 3.22618e-05 hours remaining, 208.488281 MB of memory in use. ENERGY: 139760 723.3892 2019.7947 1963.0860 105.9719 -209393.3178 18387.7369 106.0062 0.0000 32980.5943 -153106.7386 288.0277 -186087.3328 -153011.2814 287.9560 -47.4024 -8.6358 551733.3605 -1.3794 -1.9541 PRESSURE: 139800 -467.164 74.1596 159.46 48.6643 -185.392 -121.561 49.6882 -137.315 -390.925 GPRESSURE: 139800 -395.565 62.045 255.142 83.8788 -128.67 -82.0957 84.9383 -175.256 -423.692 PRESSAVG: 139800 39.579 79.9337 246.917 37.76 -75.9979 -27.9648 122.898 -30.5892 23.0594 GPRESSAVG: 139800 36.2464 81.9146 249.717 39.7856 -73.1635 -25.0038 133.971 -40.1692 23.6638 TIMING: 139800 CPU: 422.654, 0.00292793/step Wall: 422.654, 0.00292794/step, 0 hours remaining, 208.488281 MB of memory in use. ENERGY: 139800 719.7003 1990.4679 1984.5418 101.2780 -208483.8056 17684.3409 111.9690 0.0000 32855.7379 -153035.7698 286.9373 -185891.5077 -152944.3889 288.2761 -347.8273 -315.9757 553084.3527 -4.4532 -4.4177 TCL: Setting parameter langevintemp to 292 TCL: Setting parameter langevinpistontemp to 292 TCL: Running for 600 steps PRESSURE: 139800 -469.281 74.2816 159.585 48.7864 -188.346 -118.556 49.8122 -134.31 -393.305 GPRESSURE: 139800 -395.054 62.0205 255.419 83.8544 -129.174 -81.75 85.2142 -174.91 -424.473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 139800 719.7003 1990.4679 1984.5418 101.2780 -208483.8055 17684.3409 111.9690 0.0000 32854.7338 -153036.7739 286.9286 -185891.5077 -152943.6870 286.9286 -350.3108 -316.2338 553084.3527 -350.3108 -316.2338 PRESSURE: 139840 -167.162 71.3192 -33.9965 66.4718 -132.054 36.1476 -33.6562 -1.2801 110.782 GPRESSURE: 139840 -153.7 23.3588 -70.5249 121.069 -85.7973 44.5172 -10.3982 22.1281 147.028 PRESSAVG: 139840 -200.794 -8.30686 144.953 -24.7148 34.3534 6.78251 87.503 -17.1764 74.9813 GPRESSAVG: 139840 -203.657 -10.69 132.323 -13.5825 35.2308 4.23299 85.1417 -21.5637 76.0586 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139840 CPU: 422.779, 0.00294472/step Wall: 422.779, 0.00294472/step, 0.000458068 hours remaining, 208.488281 MB of memory in use. ENERGY: 139840 732.0831 1986.9789 1970.2786 119.0233 -209061.9471 18267.8843 111.3349 0.0000 32902.9278 -152971.4362 287.3495 -185874.3640 -152880.6224 287.7467 -62.8112 -30.8233 552498.6203 -30.4864 -30.7893 PRESSURE: 139880 18.5432 109.856 77.7437 115.04 160.627 145.31 119.134 59.4128 -21.3301 GPRESSURE: 139880 5.77853 62.7294 57.1662 153.222 186.3 167.603 105.686 65.5465 64.7325 PRESSAVG: 139880 -54.01 72.8438 -33.8543 78.0632 -10.6088 39.9655 -14.2893 -12.5584 6.31322 GPRESSAVG: 139880 -50.4232 68.6513 -25.7859 78.8082 -19.8979 40.2352 -17.4946 -6.45687 12.8412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139880 CPU: 422.896, 0.00292585/step Wall: 422.896, 0.00292585/step, 0.000422623 hours remaining, 208.488281 MB of memory in use. ENERGY: 139880 738.8135 1965.5035 1979.8695 100.3109 -209164.1703 18334.1644 119.6640 0.0000 32946.7471 -152979.0974 287.7321 -185925.8446 -152879.8052 286.5869 52.6133 85.6036 552340.8011 -19.4352 -19.1599 PRESSURE: 139920 60.6596 316.502 -36.2272 278.563 16.3121 84.0038 84.6735 27.1731 257.935 GPRESSURE: 139920 106.371 239.589 -42.9506 287.657 86.5078 17.0508 105.599 129.854 248.755 PRESSAVG: 139920 -122.091 183.651 -155.536 166.25 75.3244 184.683 -75.9933 104.471 102.3 GPRESSAVG: 139920 -122.597 172.18 -153.555 163.653 85.5395 196.351 -70.4237 100.099 92.7064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139920 CPU: 423.013, 0.00292569/step Wall: 423.013, 0.00292569/step, 0.000390091 hours remaining, 208.488281 MB of memory in use. ENERGY: 139920 684.0688 1991.6112 1978.0110 111.4567 -209102.9349 18453.9725 120.4978 0.0000 32785.9265 -152977.3903 286.3277 -185763.3169 -152884.7367 286.8248 111.6356 147.2112 551830.4169 18.5113 18.5497 PRESSURE: 139960 -227.213 44.8194 -213.152 -0.0281827 22.4976 177.97 -97.4717 234.206 328.343 GPRESSURE: 139960 -227.936 -20.6933 -166.759 35.397 79.8827 123.383 -127.334 178.456 380.063 PRESSAVG: 139960 -134.278 102.788 -133.009 61.9425 -44.0885 133.125 -9.37724 135.546 99.35 GPRESSAVG: 139960 -137.585 115.134 -142.2 50.9323 -44.6833 122.775 -3.79415 147.94 103.169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139960 CPU: 423.129, 0.00289745/step Wall: 423.129, 0.00289745/step, 0.000354132 hours remaining, 208.488281 MB of memory in use. ENERGY: 139960 696.2790 2002.2587 1971.3414 127.2709 -209257.8883 18421.4351 114.9797 0.0000 32954.1572 -152970.1663 287.7969 -185924.3235 -152878.5191 287.1553 41.2094 77.3366 551629.2700 -26.3387 -26.3667 PRESSURE: 140000 -182.206 1.64604 -114.787 -75.0428 -75.9795 -81.1312 66.708 17.6502 68.8488 GPRESSURE: 140000 -160.414 -25.3739 -94.3837 -61.0719 -21.5558 -86.9156 178.557 2.67786 92.1892 PRESSAVG: 140000 -255.252 26.4107 -107.802 -44.1115 -5.9671 13.0632 41.0732 102.16 193.015 GPRESSAVG: 140000 -259.053 33.8923 -98.4593 -46.1671 -7.65952 16.9406 32.6995 89.8627 196.904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140000 CPU: 423.246, 0.00294526/step Wall: 423.246, 0.00294526/step, 0.000327251 hours remaining, 208.488281 MB of memory 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 714.3484 2021.6989 1952.4328 118.4532 -208972.8760 18092.2675 119.8860 0.0000 32950.4858 -153003.3033 287.7648 -185953.7891 -152916.7456 288.4515 -63.1124 -29.9268 550652.5963 -22.7346 -23.2693 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 12.741 11.4506 -236.133 -14.6573 -183.148 -10.2748 -53.4598 -4.73252 -121.579 GPRESSURE: 140040 80.7593 99.715 -286.318 -33.3837 -169.385 -3.99639 21.6081 -33.7044 -105.478 PRESSAVG: 140040 -90.107 20.338 -139.971 -39.96 -106.934 -35.1531 46.5645 8.7599 198.907 GPRESSAVG: 140040 -87.8055 11.0115 -148.512 -25.8287 -111.704 -38.5325 55.0944 5.11362 202.533 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140040 CPU: 423.394, 0.00369222/step Wall: 423.394, 0.00369221/step, 0.000369221 hours remaining, 208.488281 MB of memory in use. ENERGY: 140040 702.0686 1983.0407 1964.6274 93.8220 -209303.6966 18473.8930 114.5993 0.0000 33052.6994 -152918.9463 288.6574 -185971.6456 -152822.1175 288.2510 -97.3285 -64.7014 551368.5757 0.6221 1.0080 LDB: ============= START OF LOAD BALANCING ============== 427.142 LDB: ============== END OF LOAD BALANCING =============== 427.143 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 427.145 PRESSURE: 140080 119.543 2.04988 11.6115 31.9245 34.6766 25.4538 107.253 96.3342 -46.3678 GPRESSURE: 140080 159.649 -70.7323 51.6192 62.3091 45.2174 75.338 126.837 32.4492 0.745352 PRESSAVG: 140080 38.6534 36.1105 -57.3237 47.2723 -44.1014 30.8172 80.5878 75.0025 69.2076 GPRESSAVG: 140080 46.4242 41.6312 -53.2475 29.6391 -44.5013 33.5994 70.1228 83.1572 60.257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140080 CPU: 423.514, 0.0030006/step Wall: 423.514, 0.0030006/step, 0.00026672 hours remaining, 207.910156 MB of memory in use. ENERGY: 140080 678.3921 2016.9284 1957.3502 122.0301 -209432.2828 18523.1432 104.1741 0.0000 33167.9413 -152862.3233 289.6639 -186030.2646 -152768.6975 288.9079 35.9505 68.5374 551406.3863 21.2532 20.7266 PRESSURE: 140120 -68.6453 -74.8109 39.6675 -15.3605 7.7192 -236.319 159.167 -127.155 18.4783 GPRESSURE: 140120 13.8358 -98.1779 -37.3931 -11.6102 24.6246 -189.61 166.815 -117.038 33.2612 PRESSAVG: 140120 50.2382 -16.7221 -39.6078 19.4205 -65.3112 -131.578 75.3095 -54.6133 -5.29657 GPRESSAVG: 140120 44.8329 -14.3423 -43.7502 26.6845 -66.9275 -135.594 74.119 -53.1288 1.50904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140120 CPU: 423.631, 0.00291124/step Wall: 423.631, 0.00291124/step, 0.00022643 hours remaining, 207.910156 MB of memory in use. ENERGY: 140120 685.1372 2054.4595 1962.3857 102.2143 -209493.1513 18630.7639 107.0171 0.0000 33023.5078 -152927.6659 288.4025 -185951.1737 -152832.1723 288.4973 -14.1493 23.9072 551595.8661 -6.7899 -6.8618 PRESSURE: 140160 -35.4329 58.1046 -53.745 133.47 -310.383 -84.0829 80.4016 49.5785 -29.4677 GPRESSURE: 140160 14.4466 55.1457 -88.4713 139.94 -294.371 -21.2086 116.361 -49.1219 -3.13004 PRESSAVG: 140160 91.2947 -117.049 -93.5066 -51.6962 -103.366 -225.901 33.4967 -86.0535 0.7913 GPRESSAVG: 140160 94.9515 -120.389 -93.52 -47.5653 -95.9402 -210.52 43.6999 -91.6042 -10.5963 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140160 CPU: 423.747, 0.00292211/step Wall: 423.747, 0.00292211/step, 0.000194807 hours remaining, 207.910156 MB of memory in use. ENERGY: 140160 711.7395 1968.3645 1961.6479 119.0773 -209025.9400 18276.8675 108.2801 0.0000 32925.9127 -152954.0507 287.5502 -185879.9634 -152851.6093 287.1523 -125.0944 -94.3514 552022.9554 -3.7600 -3.8617 LDB: ============= START OF LOAD BALANCING ============== 427.438 LDB: Largest compute 4827 load 0.028620 is 24.6% of average load 0.116270 LDB: Average compute 0.001704 is 1.5% of average load 0.116270 LDB: TIME 427.44 LOAD: AVG 0.11627 MAX 0.16487 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.91 MB LDB: TIME 427.441 LOAD: AVG 0.11627 MAX 0.16487 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.914 MB LDB: TIME 427.441 LOAD: AVG 0.11627 MAX 0.16487 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 427.443 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 427.447 PRESSURE: 140200 -63.9573 144.737 -143.851 178.69 -260.417 -142.938 -75.2751 -57.8482 -197.553 GPRESSURE: 140200 -44.2157 105.11 -133.492 212.226 -256.568 -155.606 -35.7727 -47.7244 -104.191 PRESSAVG: 140200 21.8763 -35.7472 -105.511 18.1429 -92.5642 -160.842 -4.10937 -66.224 56.225 GPRESSAVG: 140200 26.1697 -27.2317 -112.845 15.2867 -101.847 -164.502 -5.98006 -66.0481 62.1142 TIMING: 140200 CPU: 423.874, 0.00316776/step Wall: 423.874, 0.00316776/step, 0.000175987 hours remaining, 208.988281 MB of memory in use. ENERGY: 140200 756.0061 1970.1175 1966.6291 104.4019 -209148.6957 18251.2209 111.3950 0.0000 33035.0122 -152953.9130 288.5030 -185988.9252 -152859.2184 288.3134 -173.9758 -134.9917 552102.6547 -4.8210 -4.5212 PRESSURE: 140240 76.731 163.098 190.262 145.186 -47.4234 -82.6163 88.8363 8.50908 253.99 GPRESSURE: 140240 117.961 80.4673 243.518 218.664 -21.1173 -75.8779 170.699 29.3546 283.974 PRESSAVG: 140240 38.0185 111.351 49.9351 121.205 -186.535 -105.873 41.0457 -28.2925 125.903 GPRESSAVG: 140240 34.8238 97.1614 60.619 131.784 -182.327 -106.627 38.2555 -20.7024 123.695 TIMING: 140240 CPU: 423.989, 0.00286345/step Wall: 423.989, 0.00286345/step, 0.000127264 hours remaining, 208.988281 MB of memory in use. ENERGY: 140240 718.9001 1971.3080 1969.9539 109.9961 -209625.1959 18682.7897 116.3924 0.0000 33054.1772 -153001.6785 288.6704 -186055.8557 -152910.7625 288.5909 94.4326 126.9393 552205.0320 -7.5379 -7.9360 PRESSURE: 140280 -152.327 -119.435 228.714 -143.285 -131.77 -27.9155 -50.094 -64.6799 148.366 GPRESSURE: 140280 -124.422 -134.733 196.547 -169.712 -80.9669 -86.2357 -68.6096 16.3138 173.679 PRESSAVG: 140280 -114.414 -0.134381 118.903 -31.0835 15.9346 -34.8078 -82.6838 4.82683 132.462 GPRESSAVG: 140280 -115.017 2.82751 118.626 -31.0212 17.3524 -35.3647 -86.7297 -2.5759 131.824 TIMING: 140280 CPU: 424.104, 0.0028942/step Wall: 424.104, 0.0028942/step, 9.64735e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 140280 721.0506 1951.6974 1961.9997 107.0871 -209527.0458 18562.9639 117.8787 0.0000 33042.3474 -153062.0210 288.5670 -186104.3684 -152977.1685 287.4717 -45.2434 -10.5700 552687.6222 11.3278 11.3865 PRESSURE: 140320 -96.4906 18.86 186.097 27.2926 -230.316 261.927 -34.3059 189.463 184.254 GPRESSURE: 140320 -95.9122 37.7228 198.47 -27.1544 -159.173 272.204 28.4361 201.801 209.699 PRESSAVG: 140320 -67.1619 3.44495 172.132 -2.29471 -129.104 47.5974 -88.8729 -6.21692 87.4823 GPRESSAVG: 140320 -68.8164 4.08455 174.539 -10.2752 -127.874 43.8817 -77.966 -6.4189 89.1732 TIMING: 140320 CPU: 424.221, 0.00291036/step Wall: 424.221, 0.00291036/step, 6.46746e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 140320 721.5940 1967.1450 1995.3433 128.2979 -209385.1490 18478.9362 124.2844 0.0000 32859.2971 -153110.2511 286.9684 -185969.5483 -153014.4372 287.0114 -47.5175 -15.1287 552494.1771 -36.2612 -35.8390 PRESSURE: 140360 67.0233 65.948 -222.516 76.6684 331.978 158.076 -317.572 43.2087 444.846 GPRESSURE: 140360 176.111 77.4088 -189.857 87.5119 360.923 116.804 -289.699 54.2416 415.483 PRESSAVG: 140360 -86.3547 64.9316 32.295 74.7854 -7.60451 215.894 -124.801 120.452 82.4787 GPRESSAVG: 140360 -88.4752 63.7962 27.2848 71.2562 -7.40489 223.193 -128.804 115.77 83.098 TIMING: 140360 CPU: 424.336, 0.00287626/step Wall: 424.336, 0.00287626/step, 3.19584e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 140360 718.0419 1958.8371 1985.6757 109.9323 -209692.8780 18974.8964 120.5834 0.0000 32832.5178 -152992.3934 286.7345 -185824.9112 -152898.4692 286.6767 281.2825 317.5059 551895.5319 -3.8268 -4.2607 PRESSURE: 140400 -194.457 -41.7851 15.9045 -43.8849 -252.901 99.0474 76.1978 42.4732 -225.446 GPRESSURE: 140400 -160.618 -37.2576 -1.47448 -137.451 -272.262 -7.61149 143.898 4.50189 -132.443 PRESSAVG: 140400 36.6236 -31.5715 -53.5559 -25.3733 -43.1334 67.9502 -67.01 -27.132 -19.2423 GPRESSAVG: 140400 39.8187 -31.2797 -46.9309 -19.5316 -46.0845 62.0392 -65.1453 -19.5675 -19.7901 TIMING: 140400 CPU: 424.453, 0.0029182/step Wall: 424.453, 0.0029182/step, 0 hours remaining, 208.988281 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: 140400 705.9635 1988.4889 1996.5564 108.5547 -209372.5242 18368.2784 118.8823 0.0000 33039.0612 -153046.7390 288.5383 -186085.8001 -152958.2406 288.3359 -224.2682 -188.4408 553544.0478 -8.5840 -8.6853 TCL: Setting parameter langevintemp to 293 TCL: Setting parameter langevinpistontemp to 293 TCL: Running for 600 steps PRESSURE: 140400 -193.956 -47.1842 16.356 -49.2843 -256.558 94.4155 76.6491 37.841 -227.164 GPRESSURE: 140400 -160.961 -37.8114 -1.40555 -138.005 -272.173 -7.44508 143.967 4.668 -133.245 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 705.9635 1988.4889 1996.5564 108.5547 -209372.5240 18368.2784 118.8823 0.0000 33038.0783 -153047.7216 288.5298 -186085.7999 -152955.0990 288.5298 -225.8926 -188.7927 553544.0478 -225.8926 -188.7927 PRESSURE: 140440 217.473 159.503 7.45098 158.123 240.551 -20.9113 148.369 48.2462 31.1336 GPRESSURE: 140440 233.813 168.647 -14.3095 205.359 281.624 -81.0153 140.153 96.0655 93.2276 PRESSAVG: 140440 -126.01 21.2264 -144.528 25.307 20.3014 56.6637 -27.5218 53.0162 15.2608 GPRESSAVG: 140440 -133.257 21.7498 -147.229 30.9991 24.461 54.9592 -37.1092 58.9547 17.6199 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140440 CPU: 424.575, 0.00290331/step Wall: 424.575, 0.00290331/step, 0.000451626 hours remaining, 208.988281 MB of memory in use. ENERGY: 140440 679.2846 1999.2137 1962.0121 102.5979 -209611.6069 18775.4450 115.2445 0.0000 32963.1688 -153014.6404 287.8756 -185977.8092 -152923.3783 287.4434 163.0524 202.8881 552799.4840 -30.1492 -30.3920 PRESSURE: 140480 -206.628 -89.1589 -56.8476 -67.6062 -1.32431 -122.116 84.533 -34.3858 -126.678 GPRESSURE: 140480 -175.201 -116.262 -33.3398 -35.9767 34.2614 -126.5 100.938 9.40509 -80.6423 PRESSAVG: 140480 -9.13868 -46.3679 -46.1563 -40.8616 26.8007 -63.3972 98.6693 37.2224 44.3681 GPRESSAVG: 140480 -9.58498 -46.4895 -39.9476 -38.0349 31.4657 -57.4398 98.5647 27.1005 39.0216 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140480 CPU: 424.691, 0.0028932/step Wall: 424.691, 0.0028932/step, 0.000417907 hours remaining, 208.988281 MB of memory in use. ENERGY: 140480 699.2750 1982.1977 1989.9850 102.6913 -209264.9426 18354.8395 109.8137 0.0000 33018.6773 -153007.4631 288.3603 -186026.1404 -152916.1817 287.6154 -111.5433 -73.8607 552530.4218 20.6767 20.3008 PRESSURE: 140520 -0.995584 161.799 -154.041 149.914 47.6513 110.925 -18.3605 135.537 -7.9754 GPRESSURE: 140520 91.7954 211.297 -188.263 128.385 74.165 -4.59388 76.8539 94.4201 -28.6857 PRESSAVG: 140520 -23.1824 49.3762 -155.286 59.8332 8.589 -115.716 -35.8126 -66.682 9.97501 GPRESSAVG: 140520 -18.3881 58.9306 -166.622 59.8898 1.19975 -129.524 -25.6581 -51.5071 13.6426 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140520 CPU: 424.807, 0.00289046/step Wall: 424.807, 0.00289046/step, 0.000385394 hours remaining, 208.988281 MB of memory in use. ENERGY: 140520 706.8477 1983.5296 1987.2043 109.9142 -209399.0878 18438.3443 119.3145 0.0000 33063.5208 -152990.4123 288.7520 -186053.9331 -152893.7456 288.1921 12.8934 45.7582 552804.0782 -1.5395 -1.1819 PRESSURE: 140560 4.27618 171.627 -233.271 167.868 143.593 -79.027 -96.9488 -120.801 -91.6142 GPRESSURE: 140560 11.651 176.321 -321.923 170.943 180.144 -85.591 -1.51386 -140.488 -31.5019 PRESSAVG: 140560 25.2671 106.734 -198.738 95.1117 158.415 -39.0754 -48.1456 -41.9405 -123.441 GPRESSAVG: 140560 29.7172 99.0615 -206.23 77.3893 157.209 -29.265 -46.9892 -49.8946 -125.484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140560 CPU: 424.923, 0.00291097/step Wall: 424.923, 0.00291097/step, 0.000355786 hours remaining, 208.988281 MB of memory in use. ENERGY: 140560 757.7002 1985.4287 1985.3161 105.7215 -209536.4096 18679.3333 119.1920 0.0000 32878.7509 -153024.9669 287.1383 -185903.7178 -152930.5429 287.8829 18.7517 53.4310 552312.7812 20.0804 20.4807 PRESSURE: 140600 181.316 109.555 -138.117 120.78 196.073 86.2812 -30.9015 84.4859 163.916 GPRESSURE: 140600 243.208 150.083 -217.367 102.152 217.109 159.654 -30.7503 38.7028 177.577 PRESSAVG: 140600 90.8662 174.652 -188.406 186.196 -37.6231 -56.7484 -66.5598 -95.145 -88.9811 GPRESSAVG: 140600 83.1232 179.642 -183.55 182.968 -37.8557 -61.9125 -75.6152 -96.7026 -80.1524 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140600 CPU: 425.039, 0.00289814/step Wall: 425.039, 0.00289814/step, 0.000322016 hours remaining, 208.988281 MB of memory in use. ENERGY: 140600 721.9232 1942.4983 1995.2281 98.9874 -209822.2494 18826.2599 119.3579 0.0000 33078.9437 -153039.0509 288.8866 -186117.9946 -152941.6322 287.7319 180.4352 212.6315 552183.4231 -11.9127 -11.6283 PRESSURE: 140640 -67.1815 -64.7136 42.5459 -65.1236 -121.614 -73.135 102.331 29.8851 -25.4388 GPRESSURE: 140640 -57.9059 -57.3901 23.5145 -46.2978 -95.8611 -64.3948 45.267 -18.8925 46.6179 PRESSAVG: 140640 -17.543 -18.2562 -80.5669 -10.992 40.9128 11.3281 12.4272 65.99 115.129 GPRESSAVG: 140640 -18.1717 -17.6412 -76.4599 -19.0094 49.6984 17.4081 14.5108 61.1948 108.906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140640 CPU: 425.156, 0.00293666/step Wall: 425.156, 0.00293665/step, 0.000293665 hours remaining, 208.988281 MB of memory in use. ENERGY: 140640 693.6241 2041.4837 1963.0048 111.0475 -209158.9649 18328.9194 127.7896 0.0000 32885.2656 -153007.8303 287.1952 -185893.0960 -152921.4136 288.6668 -71.4113 -35.7164 553364.3338 46.1663 46.8109 PRESSURE: 140680 -12.4903 -27.1169 -117.951 -78.954 -269.857 87.5417 -133.212 163.83 -101.966 GPRESSURE: 140680 7.21752 -59.4056 -45.568 -30.9564 -193.596 78.3894 -140.634 97.247 -92.6583 PRESSAVG: 140680 55.2857 -42.1826 -7.08182 -67.2083 -115.302 -128.649 9.78808 -20.9861 -59.8065 GPRESSAVG: 140680 55.5336 -55.3589 4.24563 -45.3153 -118.776 -129.515 12.9658 -8.20129 -56.6448 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140680 CPU: 425.273, 0.00290576/step Wall: 425.273, 0.00290576/step, 0.00025829 hours remaining, 208.988281 MB of memory in use. ENERGY: 140680 746.6921 2004.9137 1982.0059 106.0727 -209191.6845 18323.3363 116.7396 0.0000 32949.4221 -152962.5021 287.7555 -185911.9242 -152863.4020 287.6711 -128.1042 -93.0124 552945.9390 -39.9409 -39.9624 PRESSURE: 140720 -227.904 -79.4535 -69.8872 -133.101 -39.2551 46.8276 -71.2262 113.237 -105.127 GPRESSURE: 140720 -122.329 -114.414 -58.9415 -53.2123 -69.3319 139.605 -117.614 82.0701 -77.3257 PRESSAVG: 140720 -51.1642 51.4471 -111.185 -7.40346 9.70852 55.2314 -125.692 116.784 -21.997 GPRESSAVG: 140720 -41.0984 49.937 -115.187 -9.47548 0.060551 63.8551 -131.539 109.458 -24.4414 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140720 CPU: 425.391, 0.00296488/step Wall: 425.391, 0.00296487/step, 0.000230601 hours remaining, 208.988281 MB of memory in use. ENERGY: 140720 738.7831 1996.0493 1957.8747 117.5038 -209140.4940 18275.9459 108.2913 0.0000 33017.3648 -152928.6811 288.3489 -185946.0459 -152841.6900 288.3561 -124.0951 -89.6621 553191.9885 -21.1509 -21.8264 PRESSURE: 140760 98.148 155.973 76.4589 147.049 286.006 126.073 78.3168 218.757 73.5014 GPRESSURE: 140760 132.846 150.628 118.292 191.525 308.447 115.134 59.5685 240.747 110.941 PRESSAVG: 140760 -84.6579 26.3475 7.5396 -12.6898 28.9811 51.5891 14.7119 136.817 7.48236 GPRESSAVG: 140760 -90.7174 33.1679 -1.58901 -11.4329 39.7627 35.2607 18.6426 139.157 1.52327 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140760 CPU: 425.507, 0.00289075/step Wall: 425.507, 0.00289075/step, 0.000192717 hours remaining, 208.988281 MB of memory in use. ENERGY: 140760 697.1983 1999.2928 1973.6275 109.3496 -209473.3868 18575.3570 109.9095 0.0000 33107.4511 -152901.2009 289.1356 -186008.6520 -152811.3191 287.8970 152.5519 184.0782 551803.2437 -16.0648 -16.4772 PRESSURE: 140800 -45.0039 6.29813 98.2478 45.178 131.815 82.3053 96.4381 61.4345 254.767 GPRESSURE: 140800 11.7358 27.3966 28.6211 81.7199 144.884 72.1357 126.172 -27.5851 281.938 PRESSAVG: 140800 -35.3282 -0.0157337 46.2262 10.8768 116.04 39.6665 54.5773 77.1779 18.3905 GPRESSAVG: 140800 -35.6355 -1.58303 50.7398 6.4643 113.023 49.7836 57.1745 66.7714 21.082 TIMING: 140800 CPU: 425.624, 0.00292721/step Wall: 425.624, 0.0029272/step, 0.000162622 hours remaining, 208.988281 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: 140800 751.5489 1998.0573 1976.2112 105.3209 -209299.0762 18488.7231 113.5006 0.0000 32986.1290 -152879.5852 288.0761 -185865.7142 -152792.3424 288.5069 113.8594 146.1858 551186.7227 33.0341 32.8233 PRESSURE: 140840 -21.6724 -146.114 -39.3411 -67.367 -203.991 272.746 -114.53 174.03 56.2538 GPRESSURE: 140840 -54.1175 -144.207 47.2466 -61.7273 -152.182 241.175 -137.071 59.0102 124.717 PRESSAVG: 140840 34.13 -108.121 138.269 -46.6145 -11.4738 138.474 87.4219 57.7263 49.764 GPRESSAVG: 140840 26.0025 -104.611 139.655 -43.6423 -8.62632 128.544 77.5698 71.3158 52.8641 TIMING: 140840 CPU: 425.74, 0.002895/step Wall: 425.74, 0.002895/step, 0.000128667 hours remaining, 208.988281 MB of memory in use. ENERGY: 140840 722.4165 2008.2030 1970.8181 101.5048 -209481.9051 18479.7297 110.4629 0.0000 33258.0602 -152830.7099 290.4509 -186088.7701 -152736.5372 288.9512 -56.4699 -27.1940 551891.3834 24.1401 23.4134 PRESSURE: 140880 -88.6611 2.30147 106.884 94.7469 -7.88289 -145.505 19.9246 -204.319 72.1778 GPRESSURE: 140880 20.7051 15.4183 72.8549 35.7192 -47.1856 -126.955 -22.6144 -258.079 97.0026 PRESSAVG: 140880 -5.70855 -98.6255 55.1884 -7.48916 -162.869 -116.15 -13.7983 -183.796 -56.8363 GPRESSAVG: 140880 0.136638 -100.857 60.6122 -18.8518 -161.826 -112.271 -16.1292 -190.315 -64.2625 TIMING: 140880 CPU: 425.855, 0.00289394/step Wall: 425.855, 0.00289394/step, 9.64645e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 140880 717.1707 2003.0483 1982.2885 105.9318 -209294.5864 18581.4440 121.7531 0.0000 33059.4051 -152723.5450 288.7160 -185782.9501 -152621.3190 289.3502 -8.1220 23.5074 552493.7113 -75.1380 -75.3173 PRESSURE: 140920 386.437 -159.155 -49.303 -81.9528 -179.838 -106.912 -124.067 -15.5189 441.063 GPRESSURE: 140920 435.685 -155.597 -24.5334 -80.7385 -127.586 -67.7266 -133.728 -35.1482 448.418 PRESSAVG: 140920 128.013 -114.781 22.1682 -28.6684 -70.3001 -112.717 -63.528 -99.6706 77.163 GPRESSAVG: 140920 124.297 -119.362 17.8794 -21.1728 -71.5837 -108.357 -64.7498 -102.745 81.598 TIMING: 140920 CPU: 425.972, 0.00291947/step Wall: 425.972, 0.00291947/step, 6.4877e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 140920 738.4134 1973.0908 1981.7219 114.5019 -209588.1037 18854.4599 119.1114 0.0000 33137.8756 -152668.9288 289.4013 -185806.8045 -152576.1956 289.2694 215.8873 252.1722 551891.4655 44.9585 44.7706 PRESSURE: 140960 -1.25199 -42.6831 77.6265 4.10655 104.48 -80.582 -13.9822 36.8505 124.042 GPRESSURE: 140960 34.1064 -32.2419 83.4343 3.28901 166.814 -131.41 -102.615 80.3302 122.024 PRESSAVG: 140960 6.53109 -70.7002 11.9117 -3.86719 -10.9905 -145.758 -64.4479 -24.1727 50.8157 GPRESSAVG: 140960 6.16497 -60.7968 15.2073 -12.2076 -8.99065 -143.255 -58.6828 -25.779 49.8017 TIMING: 140960 CPU: 426.09, 0.00293445/step Wall: 426.09, 0.00293445/step, 3.2605e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 140960 737.1045 2054.4028 1990.4225 115.5983 -209406.6798 18685.7162 110.0780 0.0000 32938.3442 -152775.0132 287.6588 -185713.3574 -152683.3170 289.6931 75.7567 107.6483 552732.1464 15.4521 15.6587 PRESSURE: 141000 85.3679 -169.972 -141.745 -126.229 -45.0839 -91.4436 -163.024 -4.60291 -14.4106 GPRESSURE: 141000 89.305 -246.044 -81.9661 -90.7803 29.1701 -149.982 -109.99 4.59573 -7.62917 PRESSAVG: 141000 106.875 -121.371 -50.2351 -83.3031 58.0177 -69.0136 -112.301 20.2164 -88.1947 GPRESSAVG: 141000 105.61 -131.168 -55.8348 -69.3805 58.1538 -74.0204 -110.74 21.1271 -87.2213 TIMING: 141000 CPU: 426.208, 0.00295633/step Wall: 426.208, 0.00295633/step, 0 hours remaining, 208.988281 MB of memory in use. ENERGY: 141000 732.7136 2045.2859 1999.8575 114.5460 -209407.3265 18544.4656 117.4322 0.0000 33086.2087 -152766.8171 288.9501 -185853.0257 -152675.5466 288.2589 8.6245 36.9487 552518.3577 25.5659 25.5143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 294 TCL: Setting parameter langevinpistontemp to 294 TCL: Running for 600 steps PRESSURE: 141000 79.5842 -172.505 -139.286 -128.762 -46.1927 -87.7489 -160.565 -0.908445 -22.8133 GPRESSURE: 141000 88.7755 -246.027 -82.8838 -90.7625 29.4626 -149.926 -110.908 4.65168 -7.53411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 141000 732.7136 2045.2859 1999.8575 114.5460 -209407.3258 18544.4656 117.4322 0.0000 33085.2275 -152767.7974 288.9415 -185853.0249 -152674.0869 288.9415 3.5261 36.9014 552518.3577 3.5261 36.9014 PRESSURE: 141040 -47.5457 -65.1096 -144.33 -30.9415 -197.004 216.904 -102.052 253.492 -277.401 GPRESSURE: 141040 -20.9606 -100.243 -150.522 -55.0623 -170.503 168.23 -97.6143 259.129 -228.138 PRESSAVG: 141040 109.491 -67.8443 -70.6455 -21.6409 -6.62473 -0.00346031 -53.6167 69.1076 -21.647 GPRESSAVG: 141040 108.697 -69.8897 -72.4275 -29.6136 -2.82632 -6.80939 -48.029 73.5805 -23.63 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141040 CPU: 426.633, 0.00290032/step Wall: 426.633, 0.00290032/step, 0.000451161 hours remaining, 208.988281 MB of memory in use. ENERGY: 141040 704.0805 2004.5117 1997.7088 125.1554 -208971.9521 18310.9873 116.5720 0.0000 32928.7877 -152784.1488 287.5753 -185712.9365 -152695.6588 288.6740 -173.9835 -139.8672 553584.2177 27.0731 27.4136 PRESSURE: 141080 -94.4941 95.3489 -97.8423 95.2792 -42.3884 227.021 -24.0802 237.227 -359.722 GPRESSURE: 141080 -24.0907 134.62 -78.8305 -13.7927 -38.4736 228.282 -2.80971 263.733 -333.327 PRESSAVG: 141080 95.9289 -67.2302 -144.232 -50.5616 -10.2852 181.214 -79.1724 190.987 -124.222 GPRESSAVG: 141080 100.212 -60.2704 -145.052 -50.4242 -14.2983 189.086 -83.8639 195.039 -124.124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141080 CPU: 426.75, 0.00293499/step Wall: 426.75, 0.00293499/step, 0.000423943 hours remaining, 208.988281 MB of memory in use. ENERGY: 141080 680.7781 1967.9255 1982.5648 122.6190 -208730.2597 18231.3523 117.2758 0.0000 32861.1829 -152766.5613 286.9849 -185627.7442 -152667.4350 287.4798 -165.5348 -131.9636 553904.2883 -12.8595 -12.7367 PRESSURE: 141120 250.873 55.0666 -163.871 71.5169 305.171 55.0161 -87.9422 112.999 115.882 GPRESSURE: 141120 270.406 25.7145 -201.55 77.9449 275.12 18.5192 -28.7099 64.17 195.654 PRESSAVG: 141120 12.8686 -9.32898 -143.34 6.25831 89.1318 37.5921 -62.2402 59.8473 -151.664 GPRESSAVG: 141120 10.2312 -11.7073 -141.603 1.83318 87.8174 34.1098 -65.073 57.9455 -148.874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141120 CPU: 426.867, 0.00293143/step Wall: 426.867, 0.00293143/step, 0.000390858 hours remaining, 208.988281 MB of memory in use. ENERGY: 141120 672.9823 2054.6206 1997.5078 124.2940 -209267.1790 18569.0821 117.6475 0.0000 32944.0293 -152787.0154 287.7084 -185731.0447 -152691.3389 287.3528 223.9749 247.0601 552549.2823 -16.5546 -16.9418 PRESSURE: 141160 -52.3395 -53.695 -204.472 -93.2113 -4.97492 41.7363 -103.548 179.785 18.97 GPRESSURE: 141160 10.5788 5.41517 -221.49 -115.563 13.8349 -36.1135 -141.126 195.934 40.8085 PRESSAVG: 141160 -17.8163 70.4006 -87.7723 54.5471 61.8254 -43.0096 5.36918 61.5088 114.249 GPRESSAVG: 141160 -10.2873 77.9114 -91.9088 58.524 58.3163 -49.0339 18.6332 70.8506 109.928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141160 CPU: 426.985, 0.0029404/step Wall: 426.985, 0.0029404/step, 0.000359382 hours remaining, 208.988281 MB of memory in use. ENERGY: 141160 707.6250 1998.9153 1984.1303 109.7719 -209096.1476 18556.8042 115.7175 0.0000 32913.1710 -152710.0124 287.4389 -185623.1835 -152624.4667 288.7427 -12.7815 21.7407 553476.5371 52.7526 52.6523 PRESSURE: 141200 -49.415 57.2495 -114.869 23.4078 177.301 85.5 -40.8233 159.627 -206.579 GPRESSURE: 141200 -5.71689 100.151 -56.6396 -5.17611 180.135 54.6917 -42.1881 159.425 -164.27 PRESSAVG: 141200 -16.3517 78.4462 -149.316 37.7604 97.8558 92.0669 -54.5863 196.693 -109.504 GPRESSAVG: 141200 -19.9947 68.1711 -142.367 45.6894 100.872 98.6072 -68.84 185.34 -108.226 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141200 CPU: 427.101, 0.00290567/step Wall: 427.101, 0.00290567/step, 0.000322852 hours remaining, 208.988281 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: 141200 714.0613 2050.7746 1966.0498 119.1761 -209494.0246 18542.1453 111.4728 0.0000 33305.2387 -152685.1059 290.8629 -185990.3446 -152597.0763 288.5578 -26.2310 3.3826 554172.2399 -9.3332 -9.1161 PRESSURE: 141240 -63.2912 -32.9132 -240.865 -88.7781 55.6831 31.5994 -226.227 104.047 -73.9125 GPRESSURE: 141240 -21.2023 -36.7392 -200.678 -63.3987 90.2147 -38.2855 -247.468 112.923 -47.3451 PRESSAVG: 141240 6.29401 23.4367 -112.051 -16.1737 -40.0256 18.4715 -64.6439 99.3031 -38.8944 GPRESSAVG: 141240 11.5275 37.2575 -118.153 -16.1929 -44.3463 8.91549 -61.2778 109.357 -39.723 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141240 CPU: 427.219, 0.00294518/step Wall: 427.219, 0.00294518/step, 0.000294518 hours remaining, 208.988281 MB of memory in use. ENERGY: 141240 728.6673 1940.9767 1986.1814 116.1375 -209191.5064 18453.6182 105.0799 0.0000 33212.6465 -152648.1990 290.0543 -185860.8455 -152551.4133 289.4766 -27.1735 7.2224 554298.4174 -24.2086 -24.1806 PRESSURE: 141280 66.9762 98.789 39.1974 28.7556 -296.603 -28.8804 31.5278 63.6904 -119.103 GPRESSURE: 141280 42.6292 57.0194 122.051 -48.0972 -236.619 -29.636 110.883 71.9321 -58.5352 PRESSAVG: 141280 97.8232 -3.74624 -30.4465 -81.8493 -59.8023 -100.613 -32.4741 -29.9065 -160.471 GPRESSAVG: 141280 91.8177 -5.54334 -18.3356 -86.6585 -53.5119 -89.9331 -39.3533 -39.9902 -161.43 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141280 CPU: 427.337, 0.00295286/step Wall: 427.337, 0.00295286/step, 0.000262476 hours remaining, 208.988281 MB of memory in use. ENERGY: 141280 701.3251 2048.8380 2011.2717 121.6824 -208957.5240 18296.8337 118.7682 0.0000 33023.6730 -152635.1319 288.4039 -185658.8049 -152540.2373 289.3390 -116.2431 -84.1749 554184.1450 -40.8169 -41.0414 PRESSURE: 141320 182.328 56.058 -91.7351 37.466 -192.294 27.2912 -93.4973 84.8166 -108.784 GPRESSURE: 141320 211.293 4.2605 -109.057 68.8355 -213.501 31.0417 -89.0056 7.21776 -26.4697 PRESSAVG: 141320 189.543 19.8533 -93.0629 -30.1812 -9.168 -6.58763 -113.772 75.4434 -94.0174 GPRESSAVG: 141320 189.155 12.2159 -109.848 -32.2306 -8.95989 0.317782 -100.631 79.3711 -92.3921 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141320 CPU: 427.454, 0.00290884/step Wall: 427.454, 0.00290884/step, 0.000226243 hours remaining, 208.988281 MB of memory in use. ENERGY: 141320 690.0997 2033.5069 2012.7564 104.7098 -208767.6772 18306.6635 119.0020 0.0000 32923.2048 -152577.7341 287.5265 -185500.9389 -152484.8880 289.4202 -39.5831 -9.5590 554496.9769 28.7858 29.2676 PRESSURE: 141360 -11.1461 -36.1095 -12.8554 -17.0279 151.307 34.7412 -46.9912 39.6759 219.389 GPRESSURE: 141360 -37.7666 -42.4275 51.9529 -4.25452 225.896 70.042 -15.8179 83.3689 266.711 PRESSAVG: 141360 59.1701 -52.5923 24.3357 -42.664 8.28457 38.4876 8.14348 78.5465 -12.2486 GPRESSAVG: 141360 60.3455 -46.9895 38.8295 -32.9279 8.10089 32.9123 -3.44363 82.3226 -11.3799 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141360 CPU: 427.572, 0.00296324/step Wall: 427.572, 0.00296324/step, 0.000197549 hours remaining, 208.988281 MB of memory in use. ENERGY: 141360 721.0897 2029.6017 2010.5941 111.2321 -209175.0613 18540.4066 109.2847 0.0000 33142.1020 -152510.7504 289.4382 -185652.8524 -152415.0582 288.2111 119.8499 151.6135 553475.8997 18.4020 19.0222 PRESSURE: 141400 -92.7582 -107.046 -86.2651 -73.3137 194.869 35.5441 12.3232 -30.9408 178.256 GPRESSURE: 141400 -112.603 -100.989 -218.135 -16.2823 196.195 98.8946 100.435 -101.966 306.504 PRESSAVG: 141400 -169.822 -62.3092 -60.3746 -41.8901 39.3023 127.278 -25.404 99.5916 78.2714 GPRESSAVG: 141400 -170.385 -67.6712 -64.5169 -50.6718 35.9431 121.138 -23.8764 92.8639 83.8658 TIMING: 141400 CPU: 427.69, 0.00295153/step Wall: 427.69, 0.00295153/step, 0.000163974 hours remaining, 208.988281 MB of memory in use. ENERGY: 141400 718.9222 2012.2138 1996.7991 120.4967 -208845.0355 18433.3203 115.6976 0.0000 32929.0321 -152518.5536 287.5774 -185447.5857 -152428.4131 288.5059 93.4555 130.0322 553979.5431 -17.4161 -16.8586 PRESSURE: 141440 -104.721 106.399 -254.395 127.453 -132.501 159.824 -51.5413 35.6978 -44.1685 GPRESSURE: 141440 -91.8964 87.2073 -245.226 175.374 -62.0281 221.508 -86.2249 61.3814 -22.3648 PRESSAVG: 141440 12.6611 -29.35 -263.051 -8.46183 5.04144 26.4409 -108.362 -84.3011 55.6478 GPRESSAVG: 141440 13.0738 -26.5066 -272.924 -12.5398 4.81105 30.7088 -98.2956 -78.5696 55.6051 TIMING: 141440 CPU: 427.808, 0.00295013/step Wall: 427.808, 0.00295013/step, 0.000131117 hours remaining, 208.988281 MB of memory in use. ENERGY: 141440 740.5647 2039.8018 1982.4327 124.4084 -208585.5739 18119.3531 119.8816 0.0000 33010.1355 -152448.9961 288.2857 -185459.1316 -152358.2491 289.0242 -93.7969 -58.7631 554383.6456 24.4501 24.4967 PRESSURE: 141480 38.62 0.393765 -131.283 41.6841 10.4559 -128.087 73.8871 -147.888 249.801 GPRESSURE: 141480 65.8181 13.9457 -173.234 109.875 -1.54682 -71.2043 45.508 -103.919 317.789 PRESSAVG: 141480 -26.5196 -12.7146 -151.397 16.8562 0.23771 56.5774 67.0076 -22.5344 -2.20484 GPRESSAVG: 141480 -26.609 -12.5907 -152.534 26.2072 2.70897 58.2283 65.1251 -26.6983 -5.95444 TIMING: 141480 CPU: 427.925, 0.00293154/step Wall: 427.925, 0.00293154/step, 9.77181e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 141480 702.5138 2022.2684 2003.5623 115.9399 -208806.7872 18416.8948 118.4825 0.0000 32933.5721 -152493.5533 287.6171 -185427.1254 -152404.0251 287.9323 99.6256 127.3533 554600.9975 -9.4956 -9.9515 PRESSURE: 141520 -293.12 -39.4751 23.3291 46.0804 -104.69 26.177 73.9841 106.847 84.8123 GPRESSURE: 141520 -268.526 4.99787 29.6085 118.602 -60.4002 100.942 -37.2175 18.0125 108.064 PRESSAVG: 141520 41.8025 -6.34243 -67.2485 53.3488 -11.5017 -64.5654 62.8742 -23.8037 123.81 GPRESSAVG: 141520 41.5894 -6.65582 -68.642 49.5368 -17.9433 -59.4371 63.5896 -25.2009 131.542 TIMING: 141520 CPU: 428.043, 0.00294463/step Wall: 428.043, 0.00294463/step, 6.54362e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 141520 737.8384 2057.7440 1993.4603 111.4480 -208709.4935 18289.4947 117.3253 0.0000 32948.8679 -152453.3150 287.7507 -185402.1829 -152349.7153 288.8929 -104.3325 -73.6209 554573.9511 51.3702 51.7292 PRESSURE: 141560 123.172 -24.3443 181.942 72.7111 -44.2688 -91.5409 108.975 70.7278 359.228 GPRESSURE: 141560 204.857 -13.5629 167.721 124.19 -12.5238 -147.101 97.557 87.8068 338.806 PRESSAVG: 141560 65.9343 -55.9317 91.1868 33.2128 -45.4222 -120.284 76.5221 6.43493 43.1463 GPRESSAVG: 141560 69.7176 -59.5756 89.3866 27.2176 -41.7318 -128.103 73.4082 2.12886 35.4529 TIMING: 141560 CPU: 428.16, 0.00290789/step Wall: 428.16, 0.00290789/step, 3.23098e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 141560 699.7858 2018.8706 2000.5020 111.9784 -209026.6800 18544.1046 114.5265 0.0000 33093.5471 -152443.3651 289.0142 -185536.9122 -152347.1992 289.2314 146.0437 177.0464 553937.5401 21.2195 21.1462 PRESSURE: 141600 -61.4944 -110.278 170.859 -14.2796 -164.109 -140.26 34.519 69.2521 311.576 GPRESSURE: 141600 -33.7208 -73.3348 249.256 -35.3978 -103.684 -140.28 23.8255 44.4637 331.783 PRESSAVG: 141600 26.362 -93.6929 151.33 8.71325 -138.177 -150.392 38.3776 52.5162 30.3511 GPRESSAVG: 141600 23.8221 -100.391 159.147 20.1488 -137.097 -143.912 36.3909 53.1913 32.1528 TIMING: 141600 CPU: 428.276, 0.00291793/step Wall: 428.276, 0.00291793/step, 0 hours remaining, 208.988281 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: 141600 750.0284 2009.0062 1999.2827 106.9874 -209109.7296 18485.0839 111.9006 0.0000 33248.8162 -152398.6241 290.3702 -185647.4404 -152311.1723 289.4415 28.6573 64.7929 553877.6328 -27.1548 -27.0406 TCL: Setting parameter langevintemp to 295 TCL: Setting parameter langevinpistontemp to 295 TCL: Running for 600 steps PRESSURE: 141600 -65.1425 -108.589 172.154 -12.5907 -159.765 -138.979 35.8143 70.5336 309.894 GPRESSURE: 141600 -33.566 -73.1948 248.766 -35.258 -103.828 -139.815 23.3362 44.9289 330.38 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 750.0284 2009.0062 1999.2827 106.9874 -209109.7293 18485.0839 111.9006 0.0000 33247.8348 -152399.6053 290.3616 -185647.4401 -152307.0837 290.3616 28.3289 64.3286 553877.6328 28.3289 64.3286 PRESSURE: 141640 18.772 -51.2539 189.353 8.65753 130.986 -128.86 125.796 -5.23437 -101.176 GPRESSURE: 141640 35.2961 -65.7876 148.104 20.015 210.282 -61.5008 159.516 -63.3352 -101.487 PRESSAVG: 141640 38.0279 -77.2696 208.694 1.60766 -3.12233 -45.3229 108.141 117.375 -87.1487 GPRESSAVG: 141640 36.8647 -70.0564 217.868 -12.112 -2.17373 -51.7994 102.694 118.393 -86.3413 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141640 CPU: 428.399, 0.00289201/step Wall: 428.399, 0.00289201/step, 0.000449869 hours remaining, 208.988281 MB of memory in use. ENERGY: 141640 706.4907 2031.8004 1999.1752 106.8656 -208852.9073 18364.7807 115.3961 0.0000 33167.6308 -152360.7678 289.6612 -185528.3986 -152264.5857 289.8026 16.1940 48.0303 554853.4157 -17.4144 -17.2168 PRESSURE: 141680 -65.6388 -11.1186 12.7119 -0.30152 -105.803 -229.502 40.9068 -85.8449 -325.204 GPRESSURE: 141680 -57.0301 74.3902 8.08499 -76.1478 -46.8179 -192.836 92.7543 -31.6892 -292.791 PRESSAVG: 141680 130.162 -53.7049 36.7451 -15.8302 -61.7988 -50.4263 -1.02347 80.1164 -141.282 GPRESSAVG: 141680 138.838 -51.5572 26.4446 -8.99218 -63.1803 -52.4877 15.263 73.3419 -148.249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141680 CPU: 428.515, 0.00291989/step Wall: 428.515, 0.00291989/step, 0.000421762 hours remaining, 208.988281 MB of memory in use. ENERGY: 141680 734.5084 1987.4215 1994.0588 116.7683 -208840.6056 18302.6257 118.0814 0.0000 33354.7479 -152232.3937 291.2953 -185587.1415 -152136.2919 290.6606 -165.5485 -132.2131 554737.0364 -24.3060 -24.1973 PRESSURE: 141720 -214.765 55.869 -253.487 22.3305 32.375 -215.063 -44.4096 -113.214 34.9097 GPRESSURE: 141720 -210.406 -78.5466 -333 -11.2454 73.1649 -242.447 -77.7981 -66.6467 91.7958 PRESSAVG: 141720 -106.815 16.2435 -144.888 -9.00785 125.561 -186.343 -21.7666 -59.3973 -105.313 GPRESSAVG: 141720 -113.115 20.3595 -151.846 -15.1059 129.27 -181.423 -21.6145 -51.1683 -103.693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141720 CPU: 428.633, 0.00294169/step Wall: 428.633, 0.00294169/step, 0.000392225 hours remaining, 208.988281 MB of memory in use. ENERGY: 141720 724.0625 2061.2783 1976.2204 108.4262 -208793.2752 18491.0963 124.7057 0.0000 33068.1683 -152239.3176 288.7925 -185307.4859 -152145.6674 289.8087 -49.1600 -15.1484 554043.5582 -28.8559 -29.1792 PRESSURE: 141760 -14.3042 -3.40967 -221.615 -33.0538 -90.5825 -88.7593 47.3159 -76.4207 96.2564 GPRESSURE: 141760 29.8607 66.4667 -281.42 -52.8801 11.1777 -129.36 22.4619 -14.0864 75.3107 PRESSAVG: 141760 50.3119 83.0349 -261.955 50.1987 -44.3337 -132.271 -6.17264 -80.2926 17.7516 GPRESSAVG: 141760 48.6622 77.7643 -258.077 49.8365 -47.028 -127.487 -20.2753 -83.3193 24.0467 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141760 CPU: 428.752, 0.00296237/step Wall: 428.752, 0.00296237/step, 0.000362068 hours remaining, 208.988281 MB of memory in use. ENERGY: 141760 709.8098 2046.6476 1987.6697 95.2132 -208816.3799 18345.7947 118.6980 0.0000 33294.0054 -152218.5415 290.7648 -185512.5468 -152127.4730 289.9860 -2.8767 38.7830 553163.2890 7.9099 8.5603 PRESSURE: 141800 -85.5029 -47.5577 -120.572 -105.143 -26.5442 115.627 83.5359 89.9097 -146.213 GPRESSURE: 141800 -73.9988 49.518 -154.368 -166.628 -25.766 177.58 57.4092 81.4209 -42.9563 PRESSAVG: 141800 123.465 -26.8978 -222.54 -76.2194 -2.88539 75.6281 23.068 69.8919 -69.037 GPRESSAVG: 141800 123.72 -26.274 -218.451 -73.4598 -3.26142 83.7941 21.7118 66.0916 -70.0493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141800 CPU: 428.87, 0.0029531/step Wall: 428.87, 0.0029531/step, 0.000328122 hours remaining, 208.988281 MB of memory in use. ENERGY: 141800 752.1579 1963.2555 1978.7977 93.1669 -208522.1678 18236.8579 113.4290 0.0000 33167.3547 -152217.1482 289.6588 -185384.5029 -152122.5248 290.1516 -86.0866 -47.5737 553636.1904 17.1809 16.8033 PRESSURE: 141840 -353.992 44.1154 -169.017 -1.62912 279.291 195.473 -32.5246 129.478 -8.49438 GPRESSURE: 141840 -313.432 19.7323 -190.796 -38.6508 309.133 181.333 -40.0748 156.052 17.8996 PRESSAVG: 141840 -144.004 57.5599 -131.117 5.88295 15.9761 69.6997 33.7398 13.7095 26.4651 GPRESSAVG: 141840 -142.781 61.8245 -124.761 4.28193 17.078 63.8085 34.5755 9.87099 25.7352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141840 CPU: 428.988, 0.00294653/step Wall: 428.988, 0.00294653/step, 0.000294653 hours remaining, 208.988281 MB of memory in use. ENERGY: 141840 693.2466 2012.5214 1989.1429 107.1621 -208620.9180 18162.1642 118.7764 0.0000 33440.1991 -152097.7053 292.0416 -185537.9044 -151997.4889 289.9347 -27.7316 4.5335 552993.9338 -33.8543 -33.3225 PRESSURE: 141880 -20.0943 -25.8531 63.1239 -69.6798 -120.653 292.848 108.763 146.914 122.618 GPRESSURE: 141880 22.9302 -33.1744 115.153 -12.0059 -81.7762 240.68 95.3973 204.899 146.976 PRESSAVG: 141880 47.7076 -76.4432 -40.2243 -124.189 8.02554 266.288 50.4099 157.455 -3.71989 GPRESSAVG: 141880 47.6382 -70.5351 -39.2166 -125.398 6.61347 266.886 48.084 156.274 -3.41735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141880 CPU: 429.104, 0.00290807/step Wall: 429.104, 0.00290807/step, 0.000258495 hours remaining, 208.988281 MB of memory in use. ENERGY: 141880 702.7885 2011.7989 1998.5093 110.2609 -208625.4940 18294.7879 112.7590 0.0000 33319.5276 -152075.0618 290.9877 -185394.5894 -151978.9117 291.5281 -6.0428 29.3766 553438.8036 17.3377 16.9448 PRESSURE: 141920 -264.488 -152.171 178.984 -113.629 -29.4265 313.406 110.417 219.256 -184.054 GPRESSURE: 141920 -269.393 -175.913 185.922 -39.9041 -21.2165 333.898 12.8946 199.406 -86.82 PRESSAVG: 141920 -153.981 11.0955 8.0933 7.20074 58.6499 238.566 -18.483 123.743 -14.6694 GPRESSAVG: 141920 -152.298 -6.48463 -1.13273 14.7383 58.005 232.939 -16.8648 132.237 -15.2566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141920 CPU: 429.224, 0.00299124/step Wall: 429.224, 0.00299124/step, 0.000232652 hours remaining, 208.988281 MB of memory in use. ENERGY: 141920 705.2769 2025.8311 1973.2945 127.6088 -208423.9526 18164.9422 107.0707 0.0000 33233.3102 -152086.6182 290.2348 -185319.9284 -152000.9738 290.2945 -159.3228 -125.8098 554444.8564 -36.6667 -36.5165 PRESSURE: 141960 -43.2309 -48.2502 131.156 21.3957 166.348 -20.893 121.331 -20.8436 195.568 GPRESSURE: 141960 -8.84824 -93.9683 166.232 69.9418 192.345 -6.8637 89.4505 -22.0916 234.45 PRESSAVG: 141960 -73.3126 -115.919 127.514 -62.4428 -48.0769 136.252 93.1012 83.4187 92.608 GPRESSAVG: 141960 -68.7456 -112.697 132.871 -69.3577 -44.9002 134.985 104.179 82.8269 84.2425 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141960 CPU: 429.342, 0.00295242/step Wall: 429.342, 0.00295242/step, 0.000196828 hours remaining, 208.988281 MB of memory in use. ENERGY: 141960 718.7431 2034.8412 1994.8426 112.5409 -208846.7101 18487.8603 121.4299 0.0000 33344.9876 -152031.4645 291.2101 -185376.4521 -151941.2555 291.1475 106.2284 139.3156 554590.4732 -9.5938 -9.8011 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: 142000 121.455 87.711 -96.1916 117.325 -134.689 176.281 -34.8825 264.546 76.5412 GPRESSURE: 142000 194.019 55.0453 -68.8482 146.564 -70.3258 209.404 -130.371 276.32 44.2128 PRESSAVG: 142000 4.42244 136.688 55.4508 192.187 20.1152 131.973 79.7951 181.232 26.9561 GPRESSAVG: 142000 -3.54568 132.686 50.7952 199.841 15.7601 119.161 81.414 192.065 40.3776 TIMING: 142000 CPU: 429.676, 0.00835691/step Wall: 429.676, 0.00835691/step, 0.000464273 hours remaining, 208.988281 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: 142000 714.4303 2018.0311 1998.5163 124.6999 -208687.7858 18352.1037 121.3368 0.0000 33368.3571 -151990.3106 291.4142 -185358.6677 -151897.5672 290.7877 21.1024 55.9688 554498.7636 17.1646 17.5307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 PRESSURE: 142040 85.862 98.6377 -26.9617 61.3138 103.613 -219.862 51.9571 -126.824 118.562 GPRESSURE: 142040 142.481 42.6227 -8.37149 162.833 171.161 -114.126 -44.4991 -201.172 89.5669 PRESSAVG: 142040 130.01 57.3654 -2.56197 48.093 -40.2555 -80.8452 77.6432 15.7494 -123.549 GPRESSAVG: 142040 128.168 56.3532 -7.79062 42.7475 -35.0883 -73.125 69.2638 6.6857 -126.837 TIMING: 142040 CPU: 429.869, 0.00483867/step Wall: 429.869, 0.00483867/step, 0.000215052 hours remaining, 208.988281 MB of memory in use. ENERGY: 142040 742.1149 2009.1368 1975.1162 117.9547 -208842.7270 18657.0373 118.8300 0.0000 33241.3539 -151981.1832 290.3050 -185222.5370 -151888.4268 291.6678 102.6790 134.4029 554478.8934 -11.2649 -11.2526 PRESSURE: 142080 -212.78 -29.2051 -58.7619 -75.4966 -38.0666 -213.819 40.0432 -132.94 -94.9384 GPRESSURE: 142080 -131.865 -9.84401 -109.214 -52.7882 -12.5026 -228.287 53.3301 -160.857 -94.5165 PRESSAVG: 142080 -89.4465 -6.65589 33.8779 -52.3345 149.713 -170.504 118.471 -87.6861 34.5822 GPRESSAVG: 142080 -89.1776 3.60341 41.3909 -49.1927 146.059 -162.277 114.556 -89.9435 39.4945 TIMING: 142080 CPU: 429.988, 0.00297183/step Wall: 429.988, 0.00297183/step, 9.90611e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 142080 753.8437 2033.3876 1961.8466 119.5980 -208372.0702 18293.8453 121.0328 0.0000 33073.6877 -152014.8285 288.8407 -185088.5162 -151920.9083 289.7492 -115.2615 -79.6281 555326.3091 31.6161 32.1252 PRESSURE: 142120 -245.382 -112.184 139.112 -130.466 -111.541 -30.8578 249.075 -27.839 99.3054 GPRESSURE: 142120 -229.119 -154.479 88.4107 -138.527 -29.5375 -98.2275 152.431 -64.24 81.2224 PRESSAVG: 142120 -68.9905 12.0461 42.1132 -22.7429 -97.876 -216.606 153.474 -171.67 161.211 GPRESSAVG: 142120 -61.2026 6.0019 35.7023 -19.3961 -96.7936 -221.034 157.297 -171.015 150.71 TIMING: 142120 CPU: 430.106, 0.00294997/step Wall: 430.106, 0.00294997/step, 6.55549e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 142120 676.7142 2008.7123 1994.9185 119.8115 -208129.9769 18195.1707 118.3485 0.0000 33150.3782 -151865.9230 289.5105 -185016.3012 -151759.5059 289.6182 -85.8725 -59.1446 555519.1486 -1.8852 -2.4287 PRESSURE: 142160 -239.151 76.9581 -101.751 102.104 -299.462 37.0119 -42.2667 -77.1181 -274.121 GPRESSURE: 142160 -229.241 12.3661 -0.365454 158.552 -218.359 -65.9728 -32.9738 -38.9805 -271.735 PRESSAVG: 142160 -41.6088 -23.979 -56.0181 -17.1108 -15.4324 -81.5864 27.3372 -137.523 84.5668 GPRESSAVG: 142160 -46.356 -22.6249 -51.3212 -21.6643 -11.5386 -82.2188 27.4368 -143.198 86.1165 TIMING: 142160 CPU: 430.225, 0.00297053/step Wall: 430.225, 0.00297053/step, 3.30058e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 142160 721.4556 2011.5852 1990.9565 111.6270 -208119.2981 17981.2091 116.2393 0.0000 33399.6513 -151786.5739 291.6875 -185186.2252 -151698.6156 291.1189 -270.9111 -239.7782 555479.6319 9.1752 9.4073 PRESSURE: 142200 -300.154 -34.4465 135.263 0.943334 -77.9923 0.0622982 180.008 -190.677 -73.5699 GPRESSURE: 142200 -219.863 -56.5348 142.556 -70.1471 -44.7013 -62.0858 70.9197 -194.7 -92.6939 PRESSAVG: 142200 -15.8666 10.8117 13.0434 39.7882 40.4126 -0.815298 62.9035 -170.791 -49.7407 GPRESSAVG: 142200 -10.7324 10.1792 24.8157 37.1449 39.8613 -4.27392 56.5487 -159.923 -53.0702 TIMING: 142200 CPU: 430.342, 0.0029153/step Wall: 430.342, 0.0029153/step, 0 hours remaining, 208.988281 MB of memory in use. ENERGY: 142200 707.6384 2081.9858 1963.9194 103.1853 -208012.6101 18072.4282 127.5917 0.0000 33277.4371 -151678.4243 290.6201 -184955.8613 -151583.8460 291.2309 -150.5720 -119.0861 555664.5507 -8.3983 -7.9804 TCL: Setting parameter langevintemp to 296 TCL: Setting parameter langevinpistontemp to 296 TCL: Running for 600 steps PRESSURE: 142200 -299.847 -36.3954 138.087 -1.00542 -81.3341 -0.515991 182.833 -191.256 -74.7017 GPRESSURE: 142200 -220.821 -56.4573 142.854 -70.0695 -43.9507 -61.744 71.2182 -194.358 -91.9769 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 142200 707.6384 2081.9858 1963.9194 103.1853 -208012.6095 18072.4282 127.5917 0.0000 33276.4420 -151679.4188 290.6114 -184955.8608 -151589.4485 290.6114 -151.9609 -118.9162 555664.5507 -151.9609 -118.9162 PRESSURE: 142240 -270.505 37.1084 -43.3178 128.896 61.6752 130.261 -69.1048 23.9182 64.5115 GPRESSURE: 142240 -240.28 -15.5376 1.92406 103.61 78.9586 71.1117 -96.9536 6.07563 111.682 PRESSAVG: 142240 -118.592 -30.7733 66.959 24.2644 -6.47021 51.4889 80.8761 -105.441 96.6318 GPRESSAVG: 142240 -122.039 -23.5188 58.1144 20.0535 -10.3445 48.9035 84.5464 -106.081 103.722 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142240 CPU: 430.467, 0.00295259/step Wall: 430.467, 0.00295259/step, 0.000459292 hours remaining, 208.988281 MB of memory in use. ENERGY: 142240 727.4680 2009.5242 1989.1249 119.4869 -208263.2348 18328.0238 111.4380 0.0000 33353.1316 -151625.0374 291.2812 -184978.1690 -151527.5641 290.6936 -48.1062 -16.5463 555317.5134 -9.4767 -9.5541 PRESSURE: 142280 -9.44528 24.3199 112.719 156.896 -27.1555 18.8962 37.2662 95.5488 -92.26 GPRESSURE: 142280 -18.2661 -59.0574 161.472 155.05 -8.46902 -46.6134 -31.4586 101.861 -4.45019 PRESSAVG: 142280 -73.0294 3.81846 -0.873195 129.741 82.5684 72.1806 -53.5846 55.4177 -106.811 GPRESSAVG: 142280 -73.578 -3.96821 2.485 134.269 81.5311 79.9569 -47.7498 44.4121 -104.664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142280 CPU: 430.584, 0.00292786/step Wall: 430.584, 0.00292786/step, 0.000422914 hours remaining, 208.988281 MB of memory in use. ENERGY: 142280 715.1009 2044.8132 1952.8392 106.6570 -208456.6519 18281.0170 122.5464 0.0000 33550.8828 -151682.7953 293.0082 -185233.6782 -151580.1196 292.1629 -42.9536 -10.3951 555389.0914 -32.4239 -32.2369 PRESSURE: 142320 206.271 -71.9368 62.6887 -33.1993 -18.3341 -30.2561 32.919 131.078 88.0977 GPRESSURE: 142320 307.661 49.1645 77.7564 -114.443 -40.9368 -58.2689 -18.8361 14.8201 102.885 PRESSAVG: 142320 98.3502 3.71728 23.7491 89.3018 19.8768 14.6875 -31.8683 156.474 61.0715 GPRESSAVG: 142320 102.851 2.64865 12.3208 82.4926 20.1841 4.92347 -33.067 165.784 55.7877 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142320 CPU: 430.702, 0.00295294/step Wall: 430.702, 0.00295295/step, 0.000393726 hours remaining, 208.988281 MB of memory in use. ENERGY: 142320 717.4352 2003.4911 1992.7947 126.9739 -208109.0764 18376.0722 120.2482 0.0000 33141.1473 -151630.9137 289.4299 -184772.0610 -151537.9890 290.4469 92.0114 123.2031 553801.5760 59.7662 59.6075 PRESSURE: 142360 -160.169 156.018 94.2585 194.044 -284.678 33.0236 98.1941 133.384 -295.203 GPRESSURE: 142360 -122.322 119.808 86.1589 187.068 -225.285 62.0112 36.2208 152.696 -304.416 PRESSAVG: 142360 4.51617 16.3153 133.843 47.1584 -49.6498 -49.3152 141.925 87.3021 55.3644 GPRESSAVG: 142360 6.20651 12.5121 137.672 57.6581 -51.4862 -37.1763 140.69 86.266 56.2377 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142360 CPU: 430.82, 0.00294056/step Wall: 430.82, 0.00294056/step, 0.000359401 hours remaining, 208.988281 MB of memory in use. ENERGY: 142360 757.0839 1966.8036 1972.5342 108.7873 -207874.9935 17911.5505 112.2374 0.0000 33434.0841 -151611.9125 291.9882 -185045.9965 -151514.5655 290.3590 -246.6833 -217.3406 555353.3776 3.4103 3.6527 PRESSURE: 142400 -277.171 -19.084 -144.283 10.3508 -142.584 -83.0528 -118.868 -33.025 -330.838 GPRESSURE: 142400 -247.481 -41.7935 -104.649 74.5853 -85.8512 -13.8632 -94.7317 -12.2605 -316.443 PRESSAVG: 142400 48.8905 26.4455 7.4882 56.9454 46.2416 67.7049 2.24134 131.363 -178.998 GPRESSAVG: 142400 50.4882 19.5592 2.39766 57.782 51.158 68.1384 -2.0399 128.295 -186.79 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142400 CPU: 430.936, 0.00289867/step Wall: 430.936, 0.00289867/step, 0.000322075 hours remaining, 208.988281 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: 142400 776.6780 1985.9128 1970.3199 114.5857 -207850.5753 18032.1266 112.9819 0.0000 33298.5937 -151559.3768 290.8049 -184857.9705 -151464.9899 291.2861 -250.1977 -216.5917 555706.7156 -27.9553 -28.3811 PRESSURE: 142440 -17.4415 -84.8438 -177.353 -17.6057 -201.446 -18.2121 -61.704 -50.3647 -155.43 GPRESSURE: 142440 59.4629 -83.8999 -198.967 -83.5412 -209.927 -26.0327 -65.1663 -52.7483 -116.318 PRESSAVG: 142440 61.9082 47.3989 -127.965 101.626 -37.3806 5.42338 -56.7278 3.85885 22.1498 GPRESSAVG: 142440 61.1374 55.8544 -121.862 93.6828 -39.5915 -1.33795 -64.7426 7.21109 24.6558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142440 CPU: 431.052, 0.00290553/step Wall: 431.052, 0.00290553/step, 0.000290553 hours remaining, 208.988281 MB of memory in use. ENERGY: 142440 755.0382 2008.6495 1972.4226 118.3267 -208056.2755 18128.0077 109.5275 0.0000 33428.1841 -151536.1192 291.9366 -184964.3033 -151441.1751 291.1957 -124.7726 -88.9274 555650.9579 15.5591 15.4006 PRESSURE: 142480 53.7928 225.362 -265.886 267.402 -87.6141 91.6352 -89.432 15.5522 -329.167 GPRESSURE: 142480 32.8304 147.621 -288.537 323.352 -4.52786 100.293 -68.5707 30.9072 -284.3 PRESSAVG: 142480 -16.238 -17.5963 -117.583 42.1657 -95.2287 -0.851317 29.194 -44.999 25.0006 GPRESSAVG: 142480 -26.7692 -15.8021 -119.156 47.6166 -91.0918 -1.15063 40.6875 -51.3066 32.009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142480 CPU: 431.168, 0.00290911/step Wall: 431.168, 0.00290911/step, 0.000258588 hours remaining, 208.988281 MB of memory in use. ENERGY: 142480 721.8323 2018.4432 1967.8982 117.5642 -208346.9248 18248.3148 125.4074 0.0000 33706.1830 -151441.2817 294.3645 -185147.4647 -151349.1574 292.3636 -120.9962 -85.3326 556065.5203 -28.8220 -28.6173 PRESSURE: 142520 -155.19 -62.8303 -83.5931 -115.015 -10.0994 -47.2811 94.7646 -186.46 111.842 GPRESSURE: 142520 -100.078 -157.323 -177.023 -100.416 28.38 -77.4843 139.215 -151.667 118.152 PRESSAVG: 142520 42.924 50.185 -71.5278 44.9298 -21.2489 66.2863 103.355 -53.4688 71.5286 GPRESSAVG: 142520 48.2705 55.0186 -68.3955 39.5259 -20.7274 66.8007 110.714 -53.7127 66.3242 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142520 CPU: 431.284, 0.0029008/step Wall: 431.284, 0.0029008/step, 0.000225618 hours remaining, 208.988281 MB of memory in use. ENERGY: 142520 710.8325 2046.9660 1979.9042 110.0930 -208184.7410 18363.4405 111.3069 0.0000 33435.6650 -151426.5328 292.0020 -184862.1979 -151333.4773 291.9035 -17.8157 15.4847 554581.2264 31.0679 31.2891 PRESSURE: 142560 13.9578 37.9335 -196.058 -87.4813 -237.508 160.825 -13.8831 34.2226 -591.271 GPRESSURE: 142560 -12.9172 84.8064 -88.2893 -106.737 -142.416 78.9849 -68.7779 89.1642 -555.103 PRESSAVG: 142560 77.817 14.808 -119.369 -74.021 -49.9114 185.79 67.0408 48.5181 -137.43 GPRESSAVG: 142560 75.2254 11.6146 -123.004 -76.5001 -54.1251 185.448 54.9157 59.8163 -131.689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142560 CPU: 431.402, 0.00293322/step Wall: 431.402, 0.00293322/step, 0.000195548 hours remaining, 208.988281 MB of memory in use. ENERGY: 142560 752.6950 2075.1736 1986.8412 113.3303 -207564.2862 17926.7011 117.5937 0.0000 33188.4658 -151403.4855 289.8431 -184591.9513 -151310.3126 291.6859 -271.6073 -236.8120 555284.3957 -36.5081 -36.8628 PRESSURE: 142600 -38.0043 91.0171 -140.351 -9.82548 -111.156 29.8496 -107.563 -26.4137 30.9222 GPRESSURE: 142600 2.71543 101.622 -89.5456 -19.1361 -56.6218 47.6676 -113.466 31.5052 46.5997 PRESSAVG: 142600 25.2419 79.7787 -153.135 -43.7048 -8.15769 109.531 -61.0928 6.31605 -130.549 GPRESSAVG: 142600 33.2656 71.4499 -149.331 -41.4226 -8.02947 110.016 -61.1801 4.45461 -137.557 TIMING: 142600 CPU: 431.519, 0.00294141/step Wall: 431.519, 0.00294141/step, 0.000163412 hours remaining, 208.988281 MB of memory in use. ENERGY: 142600 718.5253 2062.5794 1975.9200 104.6480 -208074.4290 18169.4667 127.9386 0.0000 33515.3200 -151400.0308 292.6976 -184915.3509 -151308.3079 291.9223 -39.4125 -2.4355 552956.5091 -37.8216 -37.4404 PRESSURE: 142640 -238.703 254.142 72.2329 205.908 -90.6861 1.50345 12.5553 -5.08553 -288.339 GPRESSURE: 142640 -240.101 286.427 86.5422 177.521 -56.1216 11.1679 -54.7521 -37.2653 -234.85 PRESSAVG: 142640 44.2114 130.914 41.6973 62.7373 -99.3961 -22.9172 35.1871 -33.1001 84.0151 GPRESSAVG: 142640 41.1084 140.176 44.3614 62.0749 -101.703 -21.3824 32.2247 -35.448 89.3529 TIMING: 142640 CPU: 431.637, 0.00295511/step Wall: 431.637, 0.0029551/step, 0.000131338 hours remaining, 208.988281 MB of memory in use. ENERGY: 142640 720.2683 2026.6730 1977.4255 118.8777 -207542.2978 17740.0742 118.6114 0.0000 33470.3599 -151370.0078 292.3050 -184840.3677 -151284.4332 292.5544 -205.9093 -177.0241 554308.1355 9.6101 9.5862 PRESSURE: 142680 -290.276 35.4304 123.776 9.16858 -373.753 149.284 -60.1823 148.537 42.0363 GPRESSURE: 142680 -227.581 -7.34994 177.287 10.7423 -349.648 140.525 -27.775 205.671 56.8316 PRESSAVG: 142680 62.3592 52.3534 118.103 6.83157 -22.672 12.6735 -17.8141 16.1014 4.48431 GPRESSAVG: 142680 60.0324 48.4638 117.094 8.85988 -22.3036 7.73802 -8.07122 27.8031 7.40023 TIMING: 142680 CPU: 431.753, 0.0028986/step Wall: 431.753, 0.0028986/step, 9.66199e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 142680 781.2303 2046.2757 1996.8931 112.5465 -207901.3532 17889.8859 107.5385 0.0000 33550.6947 -151416.2886 293.0066 -184966.9832 -151321.0193 291.5521 -207.3308 -173.4661 554617.2009 14.7238 15.0430 PRESSURE: 142720 41.1327 -109.774 233.044 -115.721 -91.6113 186.832 54.8279 79.6021 133.595 GPRESSURE: 142720 80.5014 -48.8363 234.798 -77.7257 -4.83221 198.345 71.983 1.19288 97.4695 PRESSAVG: 142720 -38.9432 15.6509 156.497 1.15761 -125.425 142.545 -5.91041 75.0761 122.992 GPRESSAVG: 142720 -36.4028 23.8341 154.759 0.749939 -124.01 148.451 -15.8542 59.4743 119.546 TIMING: 142720 CPU: 431.87, 0.00291712/step Wall: 431.87, 0.00291712/step, 6.48248e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 142720 738.1118 2055.9180 1968.2284 112.1800 -208155.5903 18309.8699 110.9832 0.0000 33370.6324 -151489.6665 291.4340 -184860.2989 -151401.1741 292.3815 27.7056 57.7129 554505.4314 -13.7922 -13.6223 PRESSURE: 142760 -38.1188 38.5437 248.633 59.7146 159.987 136.035 25.1313 27.3204 -502.788 GPRESSURE: 142760 65.4383 42.2643 266.722 -12.8844 190.611 45.6598 52.5679 13.7656 -522.953 PRESSAVG: 142760 64.2386 14.9952 191.124 22.0753 44.9539 71.4635 -11.7114 -45.3255 -150.025 GPRESSAVG: 142760 62.0257 9.28148 196.503 21.5089 45.4507 67.7578 -11.8055 -32.6761 -146.057 TIMING: 142760 CPU: 431.986, 0.00289589/step Wall: 431.986, 0.00289589/step, 3.21766e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 142760 746.4389 2070.3280 1964.7958 120.7790 -208000.3205 18135.3548 113.3608 0.0000 33358.8891 -151490.3740 291.3315 -184849.2631 -151394.7471 291.7621 -126.9732 -88.9681 555714.2030 -13.6108 -12.8602 PRESSURE: 142800 22.6399 -149.357 77.2696 -113.453 127.922 -18.9631 -86.7469 -84.4227 -206.172 GPRESSURE: 142800 46.5421 -149.394 133.999 -54.7454 153.633 -72.1456 -117.303 -49.6627 -151.552 PRESSAVG: 142800 -0.798947 -10.9967 202.339 17.0414 87.4711 9.75666 -4.93111 -72.7983 -74.9977 GPRESSAVG: 142800 5.58707 -3.92398 195.21 19.1741 84.7997 20.7959 -1.80055 -81.8865 -77.9873 TIMING: 142800 CPU: 432.103, 0.00292666/step Wall: 432.103, 0.00292666/step, 0 hours remaining, 208.988281 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: 142800 704.1321 2036.7576 1989.1697 108.9967 -208083.8648 18226.3452 108.5311 0.0000 33430.7139 -151479.2185 291.9587 -184909.9325 -151385.3252 292.3299 -18.5368 16.2077 555551.7541 3.8915 4.1332 TCL: Setting parameter langevintemp to 297 TCL: Setting parameter langevinpistontemp to 297 TCL: Running for 600 steps PRESSURE: 142800 18.9014 -152.173 75.8215 -116.269 127.94 -22.5554 -88.1953 -88.0153 -206.771 GPRESSURE: 142800 45.9331 -150.039 133.868 -55.3911 154.142 -71.8665 -117.434 -49.3838 -151.491 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 704.1321 2036.7576 1989.1697 108.9967 -208083.8643 18226.3452 108.5311 0.0000 33429.7140 -151480.2180 291.9500 -184909.9320 -151384.8484 291.9500 -19.9764 16.1946 555551.7541 -19.9764 16.1946 PRESSURE: 142840 -107.004 -62.4717 -27.0947 -47.3485 -156.537 -2.42142 -60.1369 -99.6983 -403.858 GPRESSURE: 142840 -41.2332 -14.9423 -65.9535 -48.5999 -161.535 -65.3698 -79.3662 -104.144 -347.848 PRESSAVG: 142840 75.2599 -142.992 -49.9888 -118.24 11.9947 23.1983 -148.825 -69.5139 -195.635 GPRESSAVG: 142840 71.1379 -139.365 -49.9102 -118.583 14.0547 23.1166 -153.932 -72.164 -194.135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142840 CPU: 432.228, 0.00295461/step Wall: 432.228, 0.00295461/step, 0.000459606 hours remaining, 208.988281 MB of memory in use. ENERGY: 142840 724.3295 2003.5313 1974.7506 119.1074 -208016.7320 18125.7173 114.1397 0.0000 33567.4291 -151387.7271 293.1527 -184955.1562 -151289.8019 292.2901 -222.4665 -183.5389 555752.8296 -36.1267 -36.3142 PRESSURE: 142880 80.7941 -173.657 22.5385 -181.375 41.2352 -124.937 -15.9882 -171.148 160.337 GPRESSURE: 142880 135.176 -169.78 30.2582 -210.955 54.7598 -166.043 -86.8526 -151.874 190.223 PRESSAVG: 142880 55.3287 -25.6623 -47.7477 -31.9983 -31.1116 -5.53291 -69.2036 -73.4417 -143.445 GPRESSAVG: 142880 57.8095 -29.9936 -41.1136 -36.8233 -32.6065 -12.4362 -58.586 -74.8533 -144.81 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142880 CPU: 432.346, 0.00293911/step Wall: 432.346, 0.00293911/step, 0.000424539 hours remaining, 208.988281 MB of memory in use. ENERGY: 142880 738.2172 1996.9688 1996.8217 98.8013 -208392.1550 18569.8193 129.7267 0.0000 33571.0894 -151290.7107 293.1847 -184861.8000 -151195.4502 293.6249 94.1222 126.7196 554499.5658 -39.7427 -39.8689 PRESSURE: 142920 107.751 9.65864 106.204 -4.08454 -178.805 -88.7882 96.6818 -48.6166 215.713 GPRESSURE: 142920 173.391 -72.4075 99.8973 9.39564 -126.535 -92.7527 35.1812 -28.6747 192.733 PRESSAVG: 142920 117.975 -50.2061 60.369 -45.139 -62.8079 -130.04 29.2363 -131.073 121.857 GPRESSAVG: 142920 117.403 -60.7102 44.1522 -40.9913 -62.573 -127.083 30.4361 -124.376 121.098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142920 CPU: 432.464, 0.00295785/step Wall: 432.464, 0.00295785/step, 0.00039438 hours remaining, 208.988281 MB of memory in use. ENERGY: 142920 724.6337 2050.4582 2002.0682 113.1513 -208232.7195 18406.5745 131.0462 0.0000 33439.5122 -151365.2752 292.0356 -184804.7874 -151275.7551 293.3682 48.2194 79.8630 554670.5609 59.0081 58.6426 PRESSURE: 142960 -239.686 178.354 74.1703 138.392 -41.9058 25.4267 90.5584 127.881 -198.586 GPRESSURE: 142960 -227.612 176.064 120.584 209.007 3.58625 131.274 -32.614 91.1379 -152.179 PRESSAVG: 142960 -70.0465 44.1338 57.2108 16.1821 -135.472 -14.8644 61.394 55.0741 -55.1553 GPRESSAVG: 142960 -69.5672 42.3808 66.6941 18.9547 -133.446 -6.37475 57.4268 54.4429 -56.699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142960 CPU: 432.583, 0.00297901/step Wall: 432.583, 0.00297901/step, 0.000364102 hours remaining, 208.988281 MB of memory in use. ENERGY: 142960 693.4390 2077.3327 1962.3063 115.3972 -207850.0148 17996.3748 120.0641 0.0000 33458.9122 -151426.1883 292.2050 -184885.1005 -151325.6345 292.2375 -160.0592 -125.4014 554596.1237 -86.8913 -86.5707 PRESSURE: 143000 94.7378 28.4746 28.4414 -15.6309 112.184 -135.122 6.86813 -97.2 294.088 GPRESSURE: 143000 90.9532 -80.9923 47.376 39.1642 210.04 -120.079 -41.5755 -89.9273 297.856 PRESSAVG: 143000 17.8785 59.3813 16.2364 17.3708 -5.73937 -34.7513 4.43474 46.7771 105.784 GPRESSAVG: 143000 19.3893 66.9575 30.4873 16.5246 -8.34374 -44.3963 -0.960353 48.9121 107.266 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143000 CPU: 432.704, 0.00301095/step Wall: 432.704, 0.00301095/step, 0.00033455 hours remaining, 208.988281 MB of memory in use. ENERGY: 143000 702.6081 2031.8021 1966.7463 117.8234 -208351.9578 18454.1409 112.4847 0.0000 33573.4080 -151392.9444 293.2049 -184966.3524 -151300.0579 292.2932 167.0035 199.6164 553959.6108 39.3077 39.4370 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 197.555 15.3137 -4.43927 -87.6716 211.583 79.6095 31.4226 17.4885 404.109 GPRESSURE: 143040 247.897 101.259 -0.397263 -133.914 240.026 46.6945 -29.1223 21.4572 398.099 PRESSAVG: 143040 -93.7231 24.2385 39.6001 -54.5024 49.297 51.4523 46.9089 22.2751 72.4935 GPRESSAVG: 143040 -100.217 25.5744 20.3508 -57.9693 57.3986 53.8122 47.7338 16.7559 69.5777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143040 CPU: 433.15, 0.0111638/step Wall: 433.15, 0.0111638/step, 0.00111638 hours remaining, 208.988281 MB of memory in use. ENERGY: 143040 733.5835 2016.3573 1991.1749 120.4348 -208452.7469 18525.1405 104.1709 0.0000 33601.8144 -151360.0705 293.4530 -184961.8850 -151262.0232 293.0593 271.0824 295.3407 553049.7302 9.3558 8.9197 PRESSURE: 143080 317.389 3.08952 -172.921 -78.7176 85.1608 249.289 -40.7547 77.8175 293.556 GPRESSURE: 143080 292.457 63.0614 -150.012 -94.2345 158.633 246.66 -64.5376 31.0996 340.777 PRESSAVG: 143080 6.7689 50.6092 -139.574 -42.3567 -29.8429 74.5055 -49.8458 -38.2747 114.069 GPRESSAVG: 143080 11.7933 45.9741 -132.707 -33.4155 -36.1826 68.42 -45.1558 -28.0548 117.273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143080 CPU: 433.269, 0.00296302/step Wall: 433.269, 0.00296302/step, 0.00026338 hours remaining, 208.988281 MB of memory in use. ENERGY: 143080 687.8042 1969.7611 1981.4769 120.2214 -207903.9074 18227.0191 111.2453 0.0000 33483.2698 -151323.1096 292.4177 -184806.3794 -151223.7983 292.6633 232.0352 263.9557 554480.3358 30.3317 30.9612 PRESSURE: 143120 25.7394 57.1054 4.46396 29.4307 8.0901 313.195 10.0111 113.168 -203.92 GPRESSURE: 143120 86.1876 33.6548 46.0343 19.2286 27.4101 340.467 33.3008 55.1558 -167.481 PRESSAVG: 143120 144.87 102.619 -60.7531 42.019 12.3307 238.929 24.6288 42.1045 -165.375 GPRESSAVG: 143120 148.077 114.342 -59.3648 30.4021 12.218 242.323 31.4747 42.3737 -166.846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143120 CPU: 433.388, 0.00298558/step Wall: 433.388, 0.00298558/step, 0.000232212 hours remaining, 208.988281 MB of memory in use. ENERGY: 143120 731.0129 2073.2928 1963.7412 110.3521 -207839.9948 17999.1612 117.6519 0.0000 33535.1535 -151309.6292 292.8708 -184844.7827 -151221.2389 292.6187 -56.6967 -17.9612 554818.9255 -2.7246 -2.1837 PRESSURE: 143160 121.229 -3.81319 107.373 58.003 33.9686 -32.4964 -14.4788 -72.261 -276.395 GPRESSURE: 143160 184.405 -64.5898 81.5733 76.7696 72.3937 -60.7775 -17.7258 -20.7316 -269.333 PRESSAVG: 143160 106.525 16.4331 52.0592 30.4382 -44.4441 127.938 -18.3217 3.32428 -128.037 GPRESSAVG: 143160 103.136 7.8696 46.9651 32.5861 -41.6674 134.28 -19.0679 -6.6829 -127.563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143160 CPU: 433.505, 0.00292461/step Wall: 433.505, 0.00292461/step, 0.000194974 hours remaining, 208.988281 MB of memory in use. ENERGY: 143160 716.5088 2110.0066 1958.8772 118.4693 -207916.0720 18100.1489 120.2292 0.0000 33547.0416 -151244.7904 292.9747 -184791.8320 -151149.3337 293.1684 -40.3991 -4.1779 554723.2295 -21.9853 -22.0315 PRESSURE: 143200 5.28679 -75.121 129.861 41.4755 59.3658 25.2587 -44.7336 172.749 -23.2592 GPRESSURE: 143200 -18.4035 -79.8426 104.369 -31.4645 168.653 -1.7355 -63.4896 158.222 -5.66508 PRESSAVG: 143200 139.925 15.4924 127.286 122.513 64.5073 -198.521 -32.0935 -140.217 -182.078 GPRESSAVG: 143200 136.246 13.7518 123.132 119.108 68.3901 -199.991 -29.1749 -140.943 -181.456 TIMING: 143200 CPU: 433.621, 0.00290879/step Wall: 433.621, 0.00290879/step, 0.0001616 hours remaining, 208.988281 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: 143200 695.4849 2065.2056 1967.5397 120.4947 -208160.6456 18143.2345 115.8705 0.0000 33826.1063 -151226.7095 295.4118 -185052.8158 -151136.2947 293.6576 13.7978 48.1948 553879.4151 7.4513 7.7268 PRESSURE: 143240 105.581 131.332 197.354 217.007 -150.962 -113.495 -5.62935 45.6722 173.986 GPRESSURE: 143240 127.634 60.5735 191.518 279.323 -75.8585 -137.132 8.74533 4.06687 185.013 PRESSAVG: 143240 48.8076 -21.8661 121.466 80.5111 -27.9425 -102.386 -83.6733 63.8214 -55.9239 GPRESSAVG: 143240 54.1581 -21.2037 137.524 89.1444 -34.5733 -102.704 -97.606 63.0299 -54.9753 TIMING: 143240 CPU: 433.74, 0.00295998/step Wall: 433.74, 0.00295998/step, 0.000131554 hours remaining, 208.988281 MB of memory in use. ENERGY: 143240 681.1067 1990.6324 1959.3986 117.2998 -207796.8784 18187.0678 122.3598 0.0000 33506.6514 -151232.3619 292.6219 -184739.0133 -151133.4388 293.3870 42.8684 78.9296 554897.0493 -11.6863 -11.7968 PRESSURE: 143280 160.547 144.925 135.156 158.45 0.0631073 103.888 3.11923 124.384 317.004 GPRESSURE: 143280 188.92 113.234 92.1845 173.073 14.9926 172.561 8.03104 56.6481 371.256 PRESSAVG: 143280 34.7749 67.6215 198.469 114.197 -96.0714 -41.6082 39.5347 56.3221 108.32 GPRESSAVG: 143280 30.8555 70.3997 196.333 108.267 -97.0914 -36.8333 39.4861 57.8515 113.074 TIMING: 143280 CPU: 433.858, 0.00294755/step Wall: 433.858, 0.00294755/step, 9.82515e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 143280 745.3998 2021.6390 1972.6204 114.6202 -207948.1543 18363.0991 118.8893 0.0000 33485.1283 -151126.7583 292.4340 -184611.8866 -151040.7151 293.3069 159.2047 191.7228 553502.3141 15.6744 15.6126 PRESSURE: 143320 97.6078 -24.4982 152.018 -26.6481 12.8315 75.7353 44.514 17.8656 300.358 GPRESSURE: 143320 116.579 10.502 117.748 3.33722 76.776 102.5 44.4912 53.9441 318.388 PRESSAVG: 143320 -30.6321 127.077 77.9745 122.234 -89.3199 8.94802 -39.5559 -30.6583 -2.87911 GPRESSAVG: 143320 -25.0734 128.484 78.0407 120.371 -86.1282 9.88836 -37.3038 -29.8859 -10.8243 TIMING: 143320 CPU: 433.976, 0.00295942/step Wall: 433.976, 0.00295942/step, 6.57648e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 143320 702.0367 2042.0689 1993.6209 129.7375 -208070.1746 18333.6489 116.5171 0.0000 33556.9218 -151195.6229 293.0609 -184752.5447 -151100.8318 292.8292 136.9323 170.5811 553588.5422 -40.9437 -40.6753 PRESSURE: 143360 138.814 -72.1006 259.195 -109.618 -151.639 -54.7568 163.626 -182.763 38.8821 GPRESSURE: 143360 112.181 -15.5407 178.189 -174.281 -118.534 -83.1809 190.504 -220.116 121.085 PRESSAVG: 143360 -14.1695 13.5265 94.5436 -5.83586 -79.936 46.2607 -6.12467 -30.1049 69.2551 GPRESSAVG: 143360 -14.51 6.41316 91.506 -5.90832 -83.0155 39.8327 3.79527 -28.3834 72.7568 TIMING: 143360 CPU: 434.095, 0.00297333/step Wall: 434.095, 0.00297333/step, 3.3037e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 143360 733.8283 2035.4627 1998.6923 121.5268 -207933.0325 18164.0351 121.2037 0.0000 33532.9403 -151225.3431 292.8515 -184758.2834 -151130.5939 293.5153 8.6860 38.2441 554181.7311 -8.2835 -8.2562 PRESSURE: 143400 -16.984 18.0569 33.9373 -22.3814 496.612 58.2249 2.88575 -133.012 229.53 GPRESSURE: 143400 54.1921 15.8473 88.2451 51.7913 476.378 15.5017 5.30879 -76.1275 271.912 PRESSAVG: 143400 -156.428 3.33671 138.685 -30.733 40.7976 60.3844 80.0271 -104.041 60.0158 GPRESSAVG: 143400 -160.232 -2.88894 142.875 -23.8079 44.0205 67.8424 73.0087 -107.469 59.4043 TIMING: 143400 CPU: 434.214, 0.00297406/step Wall: 434.214, 0.00297406/step, 0 hours remaining, 208.988281 MB of memory in use. ENERGY: 143400 724.0500 2043.9498 1976.9449 112.1724 -208206.9071 18435.4485 124.9821 0.0000 33676.0181 -151113.3413 294.1010 -184789.3594 -151016.7203 292.8027 236.3858 267.4937 553577.4101 -18.5383 -18.9359 TCL: Setting parameter langevintemp to 298 TCL: Setting parameter langevinpistontemp to 298 TCL: Running for 600 steps PRESSURE: 143400 -16.2892 20.6596 33.9688 -19.7789 496.092 60.0701 2.91714 -131.167 226.268 GPRESSURE: 143400 54.6985 15.4268 87.9037 51.3706 476.767 15.7738 4.96731 -75.8551 272.01 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 143400 724.0500 2043.9498 1976.9449 112.1724 -208206.9074 18435.4485 124.9821 0.0000 33675.0211 -151114.3385 294.0923 -184789.3597 -151022.4856 294.0923 235.3570 267.8251 553577.4101 235.3570 267.8251 PRESSURE: 143440 -18.8505 56.0274 -34.9898 12.7307 267.695 70.8255 34.2664 -141.662 18.9659 GPRESSURE: 143440 -19.4524 11.3709 -43.7458 71.3655 299.301 165.344 54.6498 -148.868 77.5229 PRESSAVG: 143440 -74.1959 70.6198 99.1461 27.1189 265.873 -2.87231 110.702 -206.615 -64.1651 GPRESSAVG: 143440 -80.6319 76.2651 99.3026 27.4998 270.498 -6.76181 114.998 -205.026 -62.8172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143440 CPU: 434.338, 0.00292803/step Wall: 434.338, 0.00292803/step, 0.000455471 hours remaining, 208.988281 MB of memory in use. ENERGY: 143440 689.2731 2040.9196 1932.5277 112.4108 -207887.2636 18228.7719 117.2946 0.0000 33728.7850 -151037.2809 294.5619 -184766.0659 -150942.0347 293.6567 89.2700 119.1239 553504.3896 42.5040 42.3497 PRESSURE: 143480 37.4437 4.29901 -179.896 38.3128 22.4982 221.997 -74.2646 62.6829 -53.8572 GPRESSURE: 143480 68.028 111.305 -139.66 52.1415 63.8131 275.374 -77.7732 -56.66 -21.2435 PRESSAVG: 143480 -46.848 45.4204 -142.385 35.7381 221.371 21.344 -42.9205 -176.69 17.0516 GPRESSAVG: 143480 -46.2786 58.7439 -156.803 31.2551 217.947 19.8198 -42.2685 -182.822 19.4563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143480 CPU: 434.455, 0.00293227/step Wall: 434.455, 0.00293227/step, 0.000423551 hours remaining, 208.988281 MB of memory in use. ENERGY: 143480 693.7137 2013.5740 1975.6034 112.0411 -207474.6999 17997.4467 125.2103 0.0000 33475.0156 -151082.0951 292.3456 -184557.1107 -150982.0110 293.7481 2.0282 36.8659 554209.7816 63.8584 63.7081 PRESSURE: 143520 -216.803 -54.6892 -77.8771 -1.3638 -421.23 -13.7513 -48.7328 -53.3957 -472.343 GPRESSURE: 143520 -190.141 -46.1198 -81.0148 -73.969 -358.719 1.28941 -61.4075 -35.8916 -453.105 PRESSAVG: 143520 -186.711 -19.5002 -151.709 39.3295 10.0775 103.425 -66.5851 16.0553 53.683 GPRESSAVG: 143520 -184.342 -29.9493 -143.887 44.8334 10.4856 97.2291 -64.1201 29.9613 50.6043 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143520 CPU: 434.572, 0.00292131/step Wall: 434.572, 0.00292131/step, 0.000389508 hours remaining, 208.988281 MB of memory in use. ENERGY: 143520 722.4972 2028.2270 1983.6128 109.3806 -207071.6854 17590.8020 124.9790 0.0000 33527.8187 -150984.3682 292.8068 -184512.1869 -150890.7698 293.2183 -370.1249 -333.9883 554989.0093 -40.9836 -41.0842 PRESSURE: 143560 -50.5516 177.864 30.4105 195.59 78.0212 -82.6827 20.6036 -76.0836 -399.293 GPRESSURE: 143560 -45.8907 212.316 98.9088 127.584 97.2936 -124.632 -60.7813 -132.684 -338.369 PRESSAVG: 143560 30.2828 -21.0121 26.0966 12.9184 102.302 -45.4788 23.2518 -60.5638 -122.483 GPRESSAVG: 143560 27.871 -21.2934 17.986 2.68983 104.284 -38.692 14.7513 -73.2233 -123.091 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143560 CPU: 434.69, 0.00294718/step Wall: 434.69, 0.00294718/step, 0.000360211 hours remaining, 208.988281 MB of memory in use. ENERGY: 143560 699.5389 2017.8756 1985.0812 119.7286 -207452.6144 17864.2303 112.6845 0.0000 33682.0440 -150971.4312 294.1537 -184653.4752 -150871.1025 293.2201 -123.9411 -95.6555 554150.6113 3.3674 3.0214 PRESSURE: 143600 -161.293 -29.868 -26.6176 -77.077 232.023 -196.192 -48.8352 -74.1346 115.227 GPRESSURE: 143600 -99.673 -9.98395 27.2239 -103.092 279.508 -239.378 6.2753 -131.281 105.767 PRESSAVG: 143600 -81.2243 -6.65954 -23.6867 -22.3179 96.1492 -134.909 -33.6725 -68.2307 18.5078 GPRESSAVG: 143600 -71.2116 -7.1837 -15.9521 -17.3943 90.9889 -139.961 -31.6393 -62.2001 13.5554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143600 CPU: 434.808, 0.00296149/step Wall: 434.808, 0.00296149/step, 0.000329054 hours remaining, 208.988281 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: 143600 725.4109 1997.7030 1987.8488 120.7532 -207708.4173 18242.7891 111.0385 0.0000 33582.1620 -150940.7119 293.2814 -184522.8738 -150844.6502 293.2802 61.9856 95.2008 553756.5493 11.1442 11.1109 PRESSURE: 143640 -98.6512 -75.7289 35.0581 -200.353 62.6053 -35.2229 -39.5747 94.1407 -118.947 GPRESSURE: 143640 15.3233 -109.7 48.9165 -74.0273 67.3239 66.5951 -93.3452 5.74067 -134.524 PRESSAVG: 143640 -58.6772 112.872 27.1479 4.68865 97.0978 -157.082 -24.2607 -26.0318 -6.70146 GPRESSAVG: 143640 -55.5348 113.628 28.8003 4.11967 89.7704 -157.183 -25.6847 -23.809 -2.50293 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143640 CPU: 434.925, 0.00292634/step Wall: 434.925, 0.00292634/step, 0.000292634 hours remaining, 208.988281 MB of memory in use. ENERGY: 143640 720.2148 1978.1427 1949.6503 102.1540 -207173.5910 17899.1559 116.5088 0.0000 33547.5917 -150860.1727 292.9795 -184407.7644 -150763.1244 293.1856 -51.6644 -17.2924 554761.8394 10.5730 10.5775 PRESSURE: 143680 72.3531 -15.9059 155.389 -91.2602 -304.411 -315.481 38.2033 -108.828 190.329 GPRESSURE: 143680 60.3274 -18.2636 216.97 -50.0829 -228.986 -353.056 16.7824 -91.7749 223.73 PRESSAVG: 143680 1.83594 42.9599 184.147 -51.1899 -117.977 -128.13 89.6501 44.7787 65.2001 GPRESSAVG: 143680 -3.69483 43.1647 182.93 -48.5678 -111.738 -131.171 84.7659 44.2666 63.1785 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143680 CPU: 435.042, 0.00292199/step Wall: 435.042, 0.00292199/step, 0.000259732 hours remaining, 208.988281 MB of memory in use. ENERGY: 143680 693.6917 1982.4787 1967.9940 99.5597 -207361.3965 18031.0102 117.6526 0.0000 33655.1231 -150813.8865 293.9186 -184469.0095 -150716.4048 293.7830 -13.9095 18.3571 554099.0628 -16.9805 -17.4179 PRESSURE: 143720 -93.2149 149.753 140.956 75.1889 3.05533 -86.6602 18.0445 64.3618 94.65 GPRESSURE: 143720 -15.2582 89.3594 219.048 80.9666 38.8062 -82.2267 -32.3728 38.9616 69.1156 PRESSAVG: 143720 2.19487 -52.5033 102.139 -127.137 -42.5986 -245.753 -23.8184 -42.3359 15.0193 GPRESSAVG: 143720 3.08607 -54.3539 108.842 -125.727 -43.4831 -247.755 -22.8953 -31.906 12.5695 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143720 CPU: 435.159, 0.00292779/step Wall: 435.159, 0.00292779/step, 0.000227717 hours remaining, 208.988281 MB of memory in use. ENERGY: 143720 735.6348 2039.0994 1999.3878 115.1237 -207338.7556 17950.7621 119.7077 0.0000 33590.3677 -150788.6722 293.3530 -184379.0399 -150691.7476 294.2251 1.4968 30.8878 554081.1183 -8.4615 -9.2758 PRESSURE: 143760 -102.727 79.0819 -79.7189 15.3495 240.933 -37.5842 -87.4667 -13.6651 -213.237 GPRESSURE: 143760 -38.2561 34.7223 -147.1 11.4917 207.542 -156.032 -131.385 2.08885 -152.807 PRESSAVG: 143760 -85.7829 -14.1081 80.1241 -76.7212 171.446 -41.5288 24.0687 33.3595 -40.1485 GPRESSAVG: 143760 -83.7228 -13.9249 65.6956 -76.2021 172.069 -35.6492 38.1733 15.6094 -44.0976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143760 CPU: 435.277, 0.0029319/step Wall: 435.277, 0.0029319/step, 0.00019546 hours remaining, 208.988281 MB of memory in use. ENERGY: 143760 738.4416 2029.1822 1968.9935 125.8530 -207569.8475 18080.4330 119.1704 0.0000 33696.1760 -150811.5977 294.2771 -184507.7738 -150720.5681 294.6334 -25.0106 5.4929 553890.7468 15.1714 14.7496 PRESSURE: 143800 230.723 69.9016 -32.6193 42.9575 -89.4277 -138.2 -19.0646 -211.872 28.0148 GPRESSURE: 143800 246.053 13.5738 -78.7268 38.7383 -3.86796 -132.697 -0.506092 -175.436 19.5473 PRESSAVG: 143800 1.12762 52.8134 -108.859 1.17474 35.1047 -41.3261 -108.671 -77.0741 -181.407 GPRESSAVG: 143800 -6.17034 48.9182 -118.518 3.35782 37.0325 -45.9582 -106.738 -72.7073 -174.559 TIMING: 143800 CPU: 435.394, 0.00293038/step Wall: 435.394, 0.00293038/step, 0.000162799 hours remaining, 208.988281 MB of memory in use. ENERGY: 143800 689.1130 2025.6843 1976.7217 108.7712 -207563.5472 18098.6307 125.0065 0.0000 33745.2468 -150794.3730 294.7056 -184539.6198 -150696.6122 294.5131 56.4367 87.2443 553044.9400 -48.3917 -47.8989 PRESSURE: 143840 -149.96 -153.518 -216.86 -139.706 175.065 2.63048 -138.358 -18.4754 27.7685 GPRESSURE: 143840 -81.0342 -60.3314 -267.841 -102.002 204.691 5.7372 -38.1686 -31.7874 37.3949 PRESSAVG: 143840 26.8124 -1.5012 -31.2125 -2.2036 73.6978 -19.0479 26.6768 -85.6534 -68.0362 GPRESSAVG: 143840 29.0309 -2.35697 -10.1576 1.18928 75.207 -15.7085 19.0174 -87.7666 -70.7013 TIMING: 143840 CPU: 435.511, 0.00292287/step Wall: 435.511, 0.00292287/step, 0.000129905 hours remaining, 208.988281 MB of memory in use. ENERGY: 143840 735.5210 2051.2554 1986.2244 115.3023 -207638.5391 18182.9782 127.3618 0.0000 33644.0964 -150795.7995 293.8223 -184439.8959 -150703.2111 294.3233 17.6244 53.6838 553524.7162 10.8247 11.1789 PRESSURE: 143880 94.7464 41.7785 -126.184 69.2646 138.574 -114.002 -67.8777 -62.7886 -89.7349 GPRESSURE: 143880 101.103 67.4476 -166.445 91.5191 180.456 -118.685 1.77411 -82.1945 -55.2164 PRESSAVG: 143880 -118.126 29.7876 -206.823 51.095 101.253 -99.9316 -134.024 -71.4285 3.1556 GPRESSAVG: 143880 -120.079 30.3596 -217.458 55.3242 104.546 -98.9971 -134.465 -60.4305 1.65885 TIMING: 143880 CPU: 435.627, 0.00291465/step Wall: 435.627, 0.00291465/step, 9.71549e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 143880 719.0341 2101.7035 1974.4853 121.4884 -207761.4542 18125.0734 115.1807 0.0000 33902.8870 -150701.6017 296.0823 -184604.4888 -150611.5181 295.5522 47.8619 75.4477 552632.4133 -4.5726 -4.6246 PRESSURE: 143920 -22.2255 -58.9701 -1.58502 -4.90347 -21.2936 -80.5624 -34.2283 -19.8724 -164.603 GPRESSURE: 143920 40.6603 -120.098 -49.8109 -45.7546 -15.7984 -97.0331 36.7952 58.3775 -121.971 PRESSAVG: 143920 88.8229 -94.8708 23.3398 -57.5371 -101.697 -72.6234 27.2301 -16.7156 31.7921 GPRESSAVG: 143920 88.8555 -80.2762 16.8063 -67.1483 -103.503 -74.9374 34.1282 -19.6302 33.5712 TIMING: 143920 CPU: 435.744, 0.00290945/step Wall: 435.744, 0.00290945/step, 6.46544e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 143920 709.0770 2018.4556 1966.9262 126.9848 -207364.5050 17948.5272 113.6775 0.0000 33748.0392 -150732.8173 294.7300 -184480.8565 -150632.7760 295.2526 -69.3739 -32.3697 553326.8920 6.3060 6.3080 PRESSURE: 143960 -160.472 40.3406 232.502 25.7332 185.045 -190.655 144.496 -174.691 34.4297 GPRESSURE: 143960 -128.556 78.8226 253.566 -33.589 215.397 -171.743 151.906 -161.919 69.0236 PRESSAVG: 143960 -163.455 -121.173 123.128 -97.9354 72.5178 -83.3036 60.8255 -43.4635 8.73007 GPRESSAVG: 143960 -159.462 -126.939 137.565 -101.451 65.745 -73.7528 51.1611 -49.893 10.0181 TIMING: 143960 CPU: 435.861, 0.00293158/step Wall: 435.861, 0.00293158/step, 3.25731e-05 hours remaining, 208.988281 MB of memory in use. ENERGY: 143960 724.5049 2022.0485 1964.5780 113.4847 -207542.5105 18010.2248 113.6499 0.0000 33795.6519 -150798.3678 295.1458 -184594.0197 -150694.0011 295.2418 19.6676 51.9548 553205.0602 -27.4022 -27.8998 PRESSURE: 144000 -94.4676 -26.093 278.334 -52.5672 148.018 55.9935 93.4869 -21.2366 310.192 GPRESSURE: 144000 -21.5253 -38.0053 236.062 -13.0838 176.971 51.0412 231.257 34.0509 305.068 PRESSAVG: 144000 -108.274 -53.0623 163.333 -81.0885 73.6883 -47.4419 27.177 -75.5893 63.7175 GPRESSAVG: 144000 -113.812 -67.5951 162.715 -75.5965 77.7642 -58.0494 33.9353 -73.4701 64.6895 TIMING: 144000 CPU: 435.979, 0.00296065/step Wall: 435.979, 0.00296065/step, 0 hours remaining, 208.988281 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: 144000 726.1816 2022.1282 1966.2062 121.6038 -207549.4700 18137.6545 117.3379 0.0000 33760.0247 -150698.3331 294.8347 -184458.3577 -150601.8928 294.7616 121.2473 153.5044 553038.2418 9.7105 9.5473 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 -93.1712 -22.9268 283.573 -49.401 152.426 55.8795 98.7266 -21.3504 304.895 GPRESSURE: 144000 -20.2402 -37.4797 236.486 -12.5582 176.75 51.3674 231.681 34.3772 304.809 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 726.1816 2022.1282 1966.2062 121.6038 -207549.4698 18137.6546 117.3379 0.0000 33758.9987 -150699.3587 294.8257 -184458.3575 -150609.4571 294.8257 121.3832 153.7728 553038.2418 121.3832 153.7728 PRESSURE: 144040 -39.2158 -115.553 198.394 -108.826 164.022 118.451 52.9738 47.832 69.7198 GPRESSURE: 144040 -41.6031 -32.6374 179.023 -59.748 205.181 191.103 73.4744 -12.0483 126.561 PRESSAVG: 144040 -129.067 -137.454 192.237 -133.254 78.3133 35.9008 19.8358 -43.8837 102.266 GPRESSAVG: 144040 -130.162 -120.688 194.068 -140.814 75.4378 41.5454 15.4904 -44.3172 106.314 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144040 CPU: 436.136, 0.00294999/step Wall: 436.136, 0.00294999/step, 0.000458887 hours remaining, 209.113281 MB of memory in use. ENERGY: 144040 675.1177 2026.6677 1980.6721 121.4738 -207510.2413 18200.2171 126.1098 0.0000 33685.5969 -150694.3862 294.1847 -184379.9831 -150595.3161 294.4209 64.8421 96.7129 554415.1476 17.1709 17.1963 LDB: ============= START OF LOAD BALANCING ============== 439.863 LDB: ============== END OF LOAD BALANCING =============== 439.863 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 439.865 PRESSURE: 144080 -94.0528 -125.564 256.074 -95.7228 -98.5073 173.274 170.724 100.957 38.4875 GPRESSURE: 144080 9.69296 -125.186 310.283 -137.876 -78.1818 234.454 -24.1447 94.8617 16.6481 PRESSAVG: 144080 -77.4046 -50.1249 101.312 -37.8425 -16.9646 100.314 -23.9681 12.6222 -28.0347 GPRESSAVG: 144080 -77.2168 -58.3683 97.2918 -33.4302 -11.2297 92.9957 -32.4026 11.0163 -34.692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144080 CPU: 436.255, 0.00298479/step Wall: 436.255, 0.00298479/step, 0.000431136 hours remaining, 209.250000 MB of memory in use. ENERGY: 144080 733.9493 2016.8821 1977.1520 128.3962 -207441.7463 18035.4179 127.1422 0.0000 33779.7971 -150643.0094 295.0074 -184422.8065 -150547.1614 295.0704 -51.3575 -17.2803 554519.8358 -40.8013 -41.0462 PRESSURE: 144120 -48.2884 -54.2446 -88.2839 -42.617 -272.765 85.285 -33.9353 92.9894 -188.098 GPRESSURE: 144120 -23.1832 -69.5577 -36.8385 61.4151 -237.11 102.906 -137.17 99.5666 -146.46 PRESSAVG: 144120 50.6902 -88.7175 88.1577 -60.1342 -9.92218 57.6262 80.9835 35.3354 -20.599 GPRESSAVG: 144120 51.5966 -87.0092 83.503 -58.5598 -14.3212 62.4141 92.4537 36.4751 -18.2312 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144120 CPU: 436.372, 0.00291065/step Wall: 436.372, 0.00291065/step, 0.000388087 hours remaining, 209.453125 MB of memory in use. ENERGY: 144120 696.5178 2035.6008 1989.7723 129.8674 -207058.1831 17678.6681 117.4989 0.0000 33751.9387 -150658.3192 294.7641 -184410.2578 -150566.4086 295.2293 -169.7171 -135.5846 554684.8681 6.7230 6.3481 LDB: ============= START OF LOAD BALANCING ============== 440.156 LDB: Largest compute 4827 load 0.028859 is 24.8% of average load 0.116422 LDB: Average compute 0.001705 is 1.5% of average load 0.116422 LDB: TIME 440.159 LOAD: AVG 0.116422 MAX 0.166266 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 209.453 MB LDB: TIME 440.159 LOAD: AVG 0.116422 MAX 0.166266 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.453 MB LDB: TIME 440.159 LOAD: AVG 0.116422 MAX 0.166266 PROXIES: TOTAL 978 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.453 MB LDB: ============== END OF LOAD BALANCING =============== 440.161 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 440.165 PRESSURE: 144160 -73.2793 9.32011 -122.865 -66.5635 -216.523 75.839 -41.3814 75.2754 -124.413 GPRESSURE: 144160 -18.5384 -35.3513 -130.636 -8.89375 -201.257 61.7292 -129.477 58.4606 -86.4041 PRESSAVG: 144160 -37.3688 -25.0224 -44.7562 -54.1802 -41.4181 15.9643 32.7872 19.7926 126.417 GPRESSAVG: 144160 -40.8505 -26.0668 -42.4048 -55.5955 -34.5231 9.64029 25.4133 22.8787 123.027 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144160 CPU: 436.497, 0.00313682/step Wall: 436.497, 0.00313682/step, 0.00038339 hours remaining, 208.343750 MB of memory in use. ENERGY: 144160 745.5998 2009.8601 1960.9313 111.8849 -207061.5894 17833.9762 113.0381 0.0000 33711.1032 -150575.1959 294.4074 -184286.2991 -150485.4740 294.8160 -138.0717 -102.0666 554697.7566 15.8768 15.8844 PRESSURE: 144200 -31.2834 107.633 -16.2286 58.4691 129.48 -94.0103 46.5933 -77.1301 2.1858 GPRESSURE: 144200 1.86192 149.024 -34.1687 77.8368 182.217 -196.773 17.5158 1.92071 24.1485 PRESSAVG: 144200 29.2551 75.7879 -28.5109 -0.452964 -46.6582 -11.8986 42.657 -6.27882 16.7299 GPRESSAVG: 144200 27.5888 75.0871 -31.9294 -4.35259 -49.5847 6.8269 45.4484 -11.4976 21.1222 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144200 CPU: 436.615, 0.0029526/step Wall: 436.615, 0.0029526/step, 0.000328067 hours remaining, 208.343750 MB of memory in use. ENERGY: 144200 752.8697 2041.2853 1990.9032 110.3702 -207437.6121 18144.5955 118.3628 0.0000 33853.0737 -150426.1515 295.6473 -184279.2252 -150332.2090 295.2576 33.4609 69.4092 554009.2571 -0.2244 -0.2913 PRESSURE: 144240 52.0044 -72.522 243.776 -90.9078 -182.544 -19.9584 213.52 1.53737 40.0886 GPRESSURE: 144240 132.436 -14.4721 218.491 -123.46 -172.514 -54.2424 150.295 24.9113 57.8355 PRESSAVG: 144240 108.292 1.0518 45.2103 -25.2513 -58.8449 23.9058 75.2094 58.0535 10.878 GPRESSAVG: 144240 109.332 0.762192 50.7928 -24.4327 -57.592 8.26402 75.0374 58.7334 9.31289 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144240 CPU: 436.733, 0.00292928/step Wall: 436.733, 0.00292928/step, 0.000292928 hours remaining, 208.343750 MB of memory in use. ENERGY: 144240 720.6618 2047.7842 2006.5624 114.1813 -207540.5332 18112.0361 126.1289 0.0000 33934.1410 -150479.0376 296.3553 -184413.1786 -150385.6726 295.8798 -30.1503 5.9193 553973.3099 20.1084 20.3511 PRESSURE: 144280 -202.028 -65.0461 59.9555 -92.2876 -175.918 -3.72113 10.5338 -16.2721 -245.44 GPRESSURE: 144280 -113.316 -29.1673 117.577 -157.083 -152.332 75.3328 -30.3211 7.00216 -242.024 PRESSAVG: 144280 18.8113 108.435 116.815 78.2139 -129.791 89.7365 58.172 96.4286 28.4437 GPRESSAVG: 144280 15.8288 104.816 112.791 86.8987 -132.66 97.2341 55.999 93.7482 33.9053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144280 CPU: 436.85, 0.00293806/step Wall: 436.85, 0.00293806/step, 0.000261161 hours remaining, 208.343750 MB of memory in use. ENERGY: 144280 725.5705 2047.8396 1987.0651 97.8425 -206980.0480 17704.8311 124.4825 0.0000 33823.7198 -150468.6968 295.3910 -184292.4167 -150374.0915 295.3720 -207.7952 -169.2242 553899.0827 -27.5122 -27.6419 PRESSURE: 144320 220.041 113.283 10.0435 101.738 -183.4 117.558 -93.238 6.35528 241.625 GPRESSURE: 144320 278.031 182.711 20.9801 73.7877 -151.185 110.011 -91.7557 -5.55172 242.154 PRESSAVG: 144320 29.0852 -31.4578 11.7191 -51.9527 -68.8345 51.7349 -70.9602 -32.124 -24.9142 GPRESSAVG: 144320 33.5544 -25.5587 19.7788 -56.8249 -67.7067 51.9391 -69.3097 -19.1619 -30.4253 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144320 CPU: 436.968, 0.00295204/step Wall: 436.968, 0.00295204/step, 0.000229603 hours remaining, 208.343750 MB of memory in use. ENERGY: 144320 707.1416 2016.1089 1989.8978 118.2155 -207143.4672 17908.7101 119.2718 0.0000 33778.9943 -150505.1272 295.0004 -184284.1215 -150412.6511 295.5672 92.7554 123.0003 552835.5226 -21.5545 -21.5259 PRESSURE: 144360 -41.6044 171.904 85.4 137.171 117.749 130.307 -21.2389 106.966 203.45 GPRESSURE: 144360 45.5054 127.538 54.788 161.38 140.539 241.262 14.6078 77.5619 198.723 PRESSAVG: 144360 -38.0329 173.062 113.647 159.447 2.83755 136.863 10.5837 80.9104 176.906 GPRESSAVG: 144360 -35.0159 162.15 101.671 163.372 -4.00328 134.706 17.5776 68.7716 178.981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144360 CPU: 437.084, 0.00289428/step Wall: 437.084, 0.00289428/step, 0.000192952 hours remaining, 208.343750 MB of memory in use. ENERGY: 144360 692.0740 2117.8902 1960.5735 114.0402 -207452.9055 17978.8124 115.5494 0.0000 33914.9211 -150559.0447 296.1874 -184473.9658 -150463.4455 294.5829 93.1983 128.2559 552469.7922 47.2370 46.6538 PRESSURE: 144400 -274.899 167.608 120.482 95.3877 -129.156 -220.374 34.5791 -127.323 144.636 GPRESSURE: 144400 -245.787 223.84 158.072 93.0319 -206.764 -265.249 21.1185 -37.7699 294.792 PRESSAVG: 144400 -154.399 167.34 99.3063 108.69 -62.2534 -57.6697 -0.518979 -36.8696 200.55 GPRESSAVG: 144400 -160.067 179.771 107.807 104.773 -61.1083 -51.9084 -10.1947 -35.6579 203.813 TIMING: 144400 CPU: 437.201, 0.00293865/step Wall: 437.201, 0.00293865/step, 0.000163258 hours remaining, 208.343750 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: 144400 706.7188 2068.6592 1966.8521 113.9949 -207104.8428 17811.0604 121.4491 0.0000 33789.2497 -150526.8585 295.0899 -184316.1082 -150435.8712 295.8851 -86.4729 -52.5867 553322.9551 -5.3673 -5.7874 PRESSURE: 144440 -16.2521 268.528 -67.0531 101.061 -14.5369 -195.57 -68.1544 -37.1115 -104.577 GPRESSURE: 144440 -11.6418 214.187 -37.3007 67.5384 95.0876 -155.98 -147.203 -76.5164 -109.143 PRESSAVG: 144440 -32.7941 165.959 -43.0439 46.9338 -3.565 -150.619 -90.2378 -13.5888 -3.35177 GPRESSAVG: 144440 -32.256 163.447 -44.8883 46.9032 2.22167 -154.144 -93.1362 -13.3882 -10.3394 TIMING: 144440 CPU: 437.32, 0.00296759/step Wall: 437.32, 0.00296759/step, 0.000131893 hours remaining, 208.343750 MB of memory in use. ENERGY: 144440 709.1151 2054.2474 1965.2341 112.6586 -207162.6491 17873.7924 121.9711 0.0000 33763.3280 -150562.3024 294.8635 -184325.6304 -150463.8147 294.5782 -45.1221 -8.5659 553577.8012 -13.2370 -13.4579 PRESSURE: 144480 220.531 98.2579 -66.937 -75.3861 -32.9559 -142.641 12.1993 -3.41387 -299.473 GPRESSURE: 144480 244.601 75.8617 11.8127 -39.0046 31.4261 -183.538 47.6136 -50.9088 -276.952 PRESSAVG: 144480 3.03331 232.606 -91.7054 49.4378 44.4927 -221.93 -44.4743 -59.7665 -68.8765 GPRESSAVG: 144480 6.22213 239.599 -92.1202 54.5441 36.6311 -221.121 -42.8997 -67.7787 -64.5675 TIMING: 144480 CPU: 437.44, 0.00299756/step Wall: 437.44, 0.00299756/step, 9.99187e-05 hours remaining, 208.343750 MB of memory in use. ENERGY: 144480 721.5279 2042.2293 1989.4053 109.2155 -207364.7766 17997.5960 123.8748 0.0000 33793.5127 -150587.4150 295.1272 -184380.9277 -150494.4503 295.3399 -37.2992 -0.3081 553029.0945 -7.1168 -7.2381 PRESSURE: 144520 9.32903 272.719 75.8771 132.624 -308.114 2.59082 99.5306 69.8131 -83.9897 GPRESSURE: 144520 16.0388 239.809 92.6691 121.038 -211.03 -4.09839 80.0908 65.6833 -87.6714 PRESSAVG: 144520 67.4466 161.161 -17.0131 8.03445 115.237 -114.525 26.2276 -17.3761 -132.3 GPRESSAVG: 144520 68.5304 157.1 -19.7767 8.3549 120.302 -125.804 31.5502 -11.2997 -138.355 TIMING: 144520 CPU: 437.559, 0.00296471/step Wall: 437.559, 0.00296471/step, 6.58825e-05 hours remaining, 208.343750 MB of memory in use. ENERGY: 144520 681.0325 2014.5590 1968.5456 116.6875 -207306.5934 17798.4694 124.1050 0.0000 34050.4179 -150552.7765 297.3708 -184603.1944 -150454.6986 295.4574 -127.5915 -94.2208 553341.3446 16.7948 16.8256 PRESSURE: 144560 71.3454 71.5296 25.7497 9.75008 -65.7596 154.573 13.5512 156.793 -24.5275 GPRESSURE: 144560 89.2761 87.5167 -4.78888 9.16985 -18.7596 201.77 -22.8265 115.985 22.1297 PRESSAVG: 144560 103.541 176.28 92.93 72.1166 52.3786 81.2738 102.618 108.279 -45.8063 GPRESSAVG: 144560 100.913 186.012 92.4525 61.0104 49.0592 83.8518 106.205 114.038 -40.7458 TIMING: 144560 CPU: 437.677, 0.00295322/step Wall: 437.677, 0.00295323/step, 3.28136e-05 hours remaining, 208.343750 MB of memory in use. ENERGY: 144560 700.3388 2061.7550 2004.7337 117.7365 -207154.6503 17925.3379 125.2941 0.0000 33768.9472 -150450.5071 294.9126 -184219.4543 -150365.6661 295.8458 -6.3139 30.8821 554075.1019 36.7044 36.4087 PRESSURE: 144600 -1.98204 -2.96779 112.479 -32.206 -155.689 207.911 40.044 241.749 144.581 GPRESSURE: 144600 22.121 -57.1947 156.299 -16.697 -113.501 160.932 20.0469 246.66 174.021 PRESSAVG: 144600 86.5926 63.3932 26.1622 25.8032 -27.6919 78.2964 -24.8876 91.6882 -18.659 GPRESSAVG: 144600 85.7528 52.4913 28.6542 29.4087 -24.2963 67.0526 -39.3208 90.7804 -21.8504 TIMING: 144600 CPU: 437.794, 0.00292261/step Wall: 437.794, 0.00292261/step, 0 hours remaining, 208.343750 MB of memory in use. ENERGY: 144600 724.6370 2098.1649 1986.3435 112.5067 -207019.8236 17992.7192 126.5587 0.0000 33591.9542 -150386.9394 293.3669 -183978.8936 -150298.9878 295.2358 -4.3635 27.5470 554523.6556 13.4139 13.2020 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: 441.856262 CPUTime: 441.856262 Memory: 208.382812 MB [Partition 0][Node 0] End of program Application 48604464 resources: utime ~69674s, stime ~876s, Rss ~217340, inblocks ~399950, outblocks ~1617388